Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_CAM_opt_n-hexane.com Output=Isavuconazole_GALJUC_2113413_CAM_opt_n-hexane.log Initial command: /opt/g16/l1.exe "/tmp/Gau-40265.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= 40267. 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 14-Jan-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=n-hexane) ---------------------------------------------------------------------- 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=142,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 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=142,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76641521 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01029 -24.80141 -24.78443 -19.22470 -14.49522 Alpha occ. eigenvalues -- -14.43523 -14.42757 -14.41330 -14.39423 -10.36030 Alpha occ. eigenvalues -- -10.35506 -10.35419 -10.35007 -10.32540 -10.32387 Alpha occ. eigenvalues -- -10.31477 -10.31385 -10.31300 -10.30855 -10.30209 Alpha occ. eigenvalues -- -10.30187 -10.29867 -10.29506 -10.29391 -10.29257 Alpha occ. eigenvalues -- -10.28871 -10.28804 -10.28524 -10.28389 -10.27944 Alpha occ. eigenvalues -- -10.26297 -8.07281 -6.03768 -6.03379 -6.03086 Alpha occ. eigenvalues -- -1.31700 -1.30560 -1.16487 -1.12343 -1.07788 Alpha occ. eigenvalues -- -0.99570 -0.98714 -0.96947 -0.96870 -0.92775 Alpha occ. eigenvalues -- -0.91442 -0.90586 -0.88802 -0.86507 -0.85410 Alpha occ. eigenvalues -- -0.84241 -0.82463 -0.81924 -0.75741 -0.74384 Alpha occ. eigenvalues -- -0.72973 -0.71469 -0.70983 -0.69855 -0.68436 Alpha occ. eigenvalues -- -0.67380 -0.66860 -0.64105 -0.63986 -0.62170 Alpha occ. eigenvalues -- -0.61371 -0.61025 -0.59956 -0.59178 -0.57697 Alpha occ. eigenvalues -- -0.56609 -0.55829 -0.55411 -0.54563 -0.53903 Alpha occ. eigenvalues -- -0.53495 -0.53422 -0.52323 -0.51701 -0.51518 Alpha occ. eigenvalues -- -0.51034 -0.50742 -0.50236 -0.49771 -0.49568 Alpha occ. eigenvalues -- -0.48384 -0.48033 -0.47622 -0.46931 -0.45537 Alpha occ. eigenvalues -- -0.45387 -0.44988 -0.44623 -0.44064 -0.43492 Alpha occ. eigenvalues -- -0.42983 -0.42916 -0.42031 -0.41556 -0.40913 Alpha occ. eigenvalues -- -0.39947 -0.39249 -0.36730 -0.36591 -0.35209 Alpha occ. eigenvalues -- -0.34903 -0.34594 -0.34040 -0.33205 -0.32572 Alpha occ. eigenvalues -- -0.31731 -0.30230 -0.29075 Alpha virt. eigenvalues -- -0.02507 0.00736 0.02072 0.02712 0.04136 Alpha virt. eigenvalues -- 0.05060 0.06291 0.08295 0.09071 0.11372 Alpha virt. eigenvalues -- 0.12120 0.12925 0.14170 0.14701 0.15446 Alpha virt. eigenvalues -- 0.16009 0.16813 0.17517 0.17888 0.18380 Alpha virt. eigenvalues -- 0.19439 0.19779 0.20064 0.20462 0.20948 Alpha virt. eigenvalues -- 0.21348 0.21742 0.21988 0.22376 0.22722 Alpha virt. eigenvalues -- 0.23507 0.23806 0.24708 0.25237 0.25971 Alpha virt. eigenvalues -- 0.27032 0.27480 0.28059 0.28592 0.29732 Alpha virt. eigenvalues -- 0.30214 0.30806 0.31530 0.32039 0.33040 Alpha virt. eigenvalues -- 0.33758 0.34697 0.35286 0.36172 0.37228 Alpha virt. eigenvalues -- 0.37637 0.38227 0.39020 0.39855 0.40969 Alpha virt. eigenvalues -- 0.41658 0.43335 0.44045 0.45216 0.45737 Alpha virt. eigenvalues -- 0.48587 0.48904 0.49390 0.51977 0.52603 Alpha virt. eigenvalues -- 0.53755 0.54349 0.54705 0.55508 0.56188 Alpha virt. eigenvalues -- 0.56848 0.57567 0.57926 0.58247 0.58992 Alpha virt. eigenvalues -- 0.59202 0.59709 0.60091 0.60985 0.61315 Alpha virt. eigenvalues -- 0.61789 0.62151 0.62710 0.63134 0.63334 Alpha virt. eigenvalues -- 0.63499 0.63922 0.64105 0.64747 0.65165 Alpha virt. eigenvalues -- 0.65331 0.65462 0.66046 0.67237 0.67549 Alpha virt. eigenvalues -- 0.68606 0.68955 0.70027 0.70296 0.70960 Alpha virt. eigenvalues -- 0.71688 0.72023 0.72209 0.73548 0.73778 Alpha virt. eigenvalues -- 0.75151 0.75651 0.75864 0.76840 0.77693 Alpha virt. eigenvalues -- 0.78148 0.78767 0.79333 0.80412 0.81776 Alpha virt. eigenvalues -- 0.81858 0.82514 0.83485 0.83565 0.84030 Alpha virt. eigenvalues -- 0.84385 0.84776 0.85250 0.85775 0.86746 Alpha virt. eigenvalues -- 0.86944 0.87123 0.87618 0.88128 0.88634 Alpha virt. eigenvalues -- 0.89044 0.89681 0.89841 0.90273 0.91029 Alpha virt. eigenvalues -- 0.91786 0.92457 0.92964 0.93261 0.93818 Alpha virt. eigenvalues -- 0.94085 0.94381 0.95257 0.95994 0.96908 Alpha virt. eigenvalues -- 0.97565 0.97780 0.98996 0.99523 0.99683 Alpha virt. eigenvalues -- 1.00737 1.01629 1.01803 1.03164 1.03802 Alpha virt. eigenvalues -- 1.05266 1.05980 1.07077 1.07292 1.07488 Alpha virt. eigenvalues -- 1.08594 1.10338 1.12327 1.13822 1.15287 Alpha virt. eigenvalues -- 1.16021 1.16591 1.16881 1.17572 1.18599 Alpha virt. eigenvalues -- 1.19427 1.20675 1.22067 1.23045 1.23469 Alpha virt. eigenvalues -- 1.24839 1.25751 1.26360 1.26617 1.28250 Alpha virt. eigenvalues -- 1.28754 1.29310 1.30414 1.32685 1.33292 Alpha virt. eigenvalues -- 1.33756 1.34931 1.35251 1.36545 1.38077 Alpha virt. eigenvalues -- 1.39370 1.40102 1.40663 1.41702 1.42301 Alpha virt. eigenvalues -- 1.42846 1.43415 1.43947 1.44445 1.44780 Alpha virt. eigenvalues -- 1.44944 1.45779 1.46641 1.46960 1.48954 Alpha virt. eigenvalues -- 1.49409 1.49675 1.50219 1.51807 1.52924 Alpha virt. eigenvalues -- 1.53411 1.54756 1.55852 1.56465 1.57172 Alpha virt. eigenvalues -- 1.57935 1.58714 1.59500 1.60019 1.60976 Alpha virt. eigenvalues -- 1.61898 1.63432 1.65631 1.66290 1.68736 Alpha virt. eigenvalues -- 1.69973 1.72434 1.73509 1.74204 1.75705 Alpha virt. eigenvalues -- 1.76380 1.79736 1.81656 1.82111 1.82497 Alpha virt. eigenvalues -- 1.83372 1.84193 1.84676 1.85677 1.86557 Alpha virt. eigenvalues -- 1.86872 1.87174 1.88593 1.88808 1.89780 Alpha virt. eigenvalues -- 1.89885 1.90954 1.91691 1.92838 1.93322 Alpha virt. eigenvalues -- 1.93586 1.94588 1.95524 1.96483 1.97516 Alpha virt. eigenvalues -- 1.98406 1.98666 1.99946 2.00309 2.00643 Alpha virt. eigenvalues -- 2.00840 2.01275 2.01844 2.02195 2.03097 Alpha virt. eigenvalues -- 2.03631 2.03949 2.04283 2.04839 2.05442 Alpha virt. eigenvalues -- 2.07118 2.07999 2.08763 2.09955 2.11754 Alpha virt. eigenvalues -- 2.12035 2.13161 2.13795 2.13926 2.14860 Alpha virt. eigenvalues -- 2.16112 2.16806 2.17115 2.18020 2.18232 Alpha virt. eigenvalues -- 2.18531 2.20310 2.21178 2.22007 2.23117 Alpha virt. eigenvalues -- 2.23683 2.25158 2.27767 2.28821 2.29575 Alpha virt. eigenvalues -- 2.29809 2.30767 2.31798 2.33501 2.33722 Alpha virt. eigenvalues -- 2.34469 2.35158 2.35710 2.36451 2.37210 Alpha virt. eigenvalues -- 2.37553 2.39087 2.39234 2.39578 2.40367 Alpha virt. eigenvalues -- 2.41619 2.41770 2.42938 2.43197 2.43905 Alpha virt. eigenvalues -- 2.46197 2.46342 2.47174 2.47274 2.48043 Alpha virt. eigenvalues -- 2.48116 2.49964 2.50835 2.51483 2.52659 Alpha virt. eigenvalues -- 2.54075 2.55240 2.55853 2.56155 2.56783 Alpha virt. eigenvalues -- 2.57536 2.58227 2.58765 2.59820 2.60625 Alpha virt. eigenvalues -- 2.62532 2.63844 2.64433 2.64801 2.65736 Alpha virt. eigenvalues -- 2.66021 2.66946 2.69058 2.69387 2.70527 Alpha virt. eigenvalues -- 2.71168 2.71849 2.72155 2.72729 2.73099 Alpha virt. eigenvalues -- 2.73513 2.75868 2.75940 2.77199 2.77377 Alpha virt. eigenvalues -- 2.78687 2.80185 2.81543 2.82458 2.82718 Alpha virt. eigenvalues -- 2.84619 2.84807 2.87065 2.88482 2.89444 Alpha virt. eigenvalues -- 2.90469 2.91277 2.91848 2.93210 2.95138 Alpha virt. eigenvalues -- 2.96509 2.98215 2.98581 3.00058 3.01586 Alpha virt. eigenvalues -- 3.03591 3.04121 3.08897 3.10617 3.12602 Alpha virt. eigenvalues -- 3.13080 3.13739 3.15332 3.15771 3.19722 Alpha virt. eigenvalues -- 3.20837 3.24536 3.25305 3.26455 3.28515 Alpha virt. eigenvalues -- 3.29749 3.31602 3.33491 3.35899 3.40010 Alpha virt. eigenvalues -- 3.42776 3.43685 3.45245 3.46637 3.52338 Alpha virt. eigenvalues -- 3.53555 3.54975 3.55710 3.56460 3.58202 Alpha virt. eigenvalues -- 3.58962 3.63937 3.65312 3.83958 3.86588 Alpha virt. eigenvalues -- 3.91000 4.00891 4.10073 4.11548 4.11856 Alpha virt. eigenvalues -- 4.15309 4.16540 4.18493 4.20348 4.20645 Alpha virt. eigenvalues -- 4.24487 4.28150 4.30244 4.32458 4.36447 Alpha virt. eigenvalues -- 4.39729 4.43713 4.45760 4.48247 4.49628 Alpha virt. eigenvalues -- 4.51118 4.53311 4.58475 4.69530 4.70189 Alpha virt. eigenvalues -- 4.73754 4.81394 4.92288 4.97335 5.36473 Alpha virt. eigenvalues -- 5.80102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.336888 -0.000076 0.000000 -0.000375 -0.000008 -0.000003 2 F -0.000076 9.094729 0.000000 0.000020 -0.000009 -0.000001 3 F 0.000000 0.000000 9.072709 0.000000 -0.000000 -0.000000 4 O -0.000375 0.000020 0.000000 8.215377 -0.002697 0.002614 5 N -0.000008 -0.000009 -0.000000 -0.002697 6.670145 0.297311 6 N -0.000003 -0.000001 -0.000000 0.002614 0.297311 6.749183 7 N -0.000000 -0.000000 0.000000 -0.000060 -0.077534 -0.066547 8 N -0.085114 -0.000000 0.000000 -0.015823 -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 0.000349 -0.117358 0.488752 11 C 0.000000 -0.000001 -0.000001 0.000742 0.388659 -0.104413 12 C 0.001353 -0.007893 0.000000 -0.058129 0.258366 -0.051828 13 C 0.001203 0.002666 -0.000030 0.238109 -0.051446 -0.002530 14 C -0.054560 -0.008516 0.000000 -0.046170 0.003814 0.000006 15 C 0.000139 -0.000117 -0.000000 -0.006569 -0.000088 0.000000 16 C 0.319285 0.000300 -0.000000 -0.010258 0.000091 -0.000055 17 C 0.309222 -0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.074056 0.000000 0.000000 0.000452 -0.000001 -0.000004 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.004147 0.000000 0.000000 0.000080 -0.000000 -0.000004 21 C 0.000251 -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 0.000056 -0.000000 -0.000000 -0.000102 0.000000 0.000003 26 C -0.000196 -0.063627 0.003558 -0.050372 -0.003595 -0.000029 27 C 0.000003 0.002781 -0.040422 -0.007461 0.000879 0.000020 28 C 0.000000 -0.000054 0.301327 0.000854 -0.000010 0.000001 29 C 0.000000 0.002789 -0.045465 -0.000004 0.000012 0.000000 30 C -0.000001 -0.044173 0.003293 -0.000064 -0.000003 0.000001 31 C -0.000029 0.287317 0.000116 0.003103 -0.001049 -0.000015 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005501 -0.049529 33 H -0.000000 -0.000094 -0.000000 0.000027 -0.046044 0.003468 34 H 0.000963 0.000001 0.000000 0.287630 -0.000767 0.003335 35 H -0.002130 0.017416 0.000000 0.003595 0.000011 -0.000002 36 H -0.029795 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000036 -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 0.000052 -0.000000 0.000000 0.000090 0.000000 -0.000005 41 H 0.000000 -0.000014 -0.001021 0.016324 -0.000036 0.000005 42 H -0.000000 -0.000019 -0.001158 0.000000 0.000000 -0.000000 43 H 0.000000 -0.000022 -0.000017 0.000000 0.000000 0.000000 44 H 0.000108 0.015994 -0.000000 0.003374 -0.032351 0.003016 45 H -0.000775 0.000139 -0.000000 -0.002357 -0.033004 0.005458 46 H 0.000136 -0.000005 0.000000 0.012327 -0.000002 -0.000000 47 H 0.003023 -0.000002 0.000000 0.000186 0.000001 0.000000 48 H -0.000250 0.000046 -0.000000 0.000038 0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.085114 -0.000000 -0.000000 0.000000 0.001353 2 F -0.000000 -0.000000 0.000000 0.000000 -0.000001 -0.007893 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000060 -0.015823 -0.000000 0.000349 0.000742 -0.058129 5 N -0.077534 -0.000002 0.000000 -0.117358 0.388659 0.258366 6 N -0.066547 -0.000052 -0.000000 0.488752 -0.104413 -0.051828 7 N 6.693474 0.000000 0.000000 0.465579 0.526959 0.005778 8 N 0.000000 6.917083 -0.000000 0.000000 -0.000003 -0.005905 9 N 0.000000 -0.000000 6.635476 -0.000000 -0.000000 0.000000 10 C 0.465579 0.000000 -0.000000 4.660741 -0.117205 0.007975 11 C 0.526959 -0.000003 -0.000000 -0.117205 4.671234 -0.037900 12 C 0.005778 -0.005905 0.000000 0.007975 -0.037900 5.021002 13 C 0.000018 -0.002556 -0.000000 0.000276 -0.003836 0.339681 14 C 0.000000 -0.058245 0.000000 0.000005 0.000119 -0.066082 15 C 0.000000 -0.005150 -0.000000 -0.000000 -0.000000 0.004862 16 C -0.000000 0.427893 0.000000 0.000001 -0.000009 -0.008070 17 C 0.000000 -0.101164 -0.000000 0.000000 0.000000 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-0.000029 35 H 0.000002 0.000921 0.000148 0.004943 -0.003142 -0.003429 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 0.000004 42 H -0.005539 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.564813 0.000003 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000003 0.566025 -0.022029 -0.000013 -0.000000 -0.000006 45 H -0.000000 -0.022029 0.550663 -0.000009 -0.000003 -0.000004 46 H 0.000000 -0.000013 -0.000009 0.560469 -0.027492 -0.025515 47 H -0.000000 -0.000000 -0.000003 -0.027492 0.586262 -0.027400 48 H -0.000000 -0.000006 -0.000004 -0.025515 -0.027400 0.571915 Mulliken charges: 1 1 S 0.270561 2 F -0.299576 3 F -0.292888 4 O -0.584815 5 N -0.258784 6 N -0.278161 7 N -0.474763 8 N -0.502955 9 N -0.467604 10 C 0.203556 11 C 0.272783 12 C -0.074494 13 C 0.273201 14 C -0.122849 15 C -0.307545 16 C 0.085386 17 C -0.344067 18 C 0.258853 19 C 0.224385 20 C 0.098189 21 C -0.130600 22 C -0.091276 23 C 0.088771 24 C -0.087414 25 C -0.119116 26 C -0.013277 27 C -0.157331 28 C 0.349402 29 C -0.145062 30 C -0.136858 31 C 0.298830 32 H 0.123398 33 H 0.142272 34 H 0.338262 35 H 0.126231 36 H 0.160848 37 H 0.111809 38 H 0.130976 39 H 0.132671 40 H 0.129344 41 H 0.148967 42 H 0.127756 43 H 0.128201 44 H 0.141953 45 H 0.149635 46 H 0.133625 47 H 0.115668 48 H 0.123897 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.270561 2 F -0.299576 3 F -0.292888 4 O -0.246552 5 N -0.258784 6 N -0.278161 7 N -0.474763 8 N -0.502955 9 N -0.467604 10 C 0.326954 11 C 0.415055 12 C 0.217095 13 C 0.273201 14 C 0.003382 15 C 0.065645 16 C 0.085386 17 C -0.183219 18 C 0.258853 19 C 0.224385 20 C 0.098189 21 C -0.018790 22 C 0.039700 23 C 0.088771 24 C 0.045257 25 C 0.010228 26 C -0.013277 27 C -0.008364 28 C 0.349402 29 C -0.017306 30 C -0.008657 31 C 0.298830 Electronic spatial extent (au): = 99885.7464 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.2160 Y= 0.4679 Z= -2.7907 Tot= 9.6406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.5110 YY= -194.1344 ZZ= -224.9717 XY= -75.4441 XZ= -70.9401 YZ= -8.0121 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3613 YY= 11.7380 ZZ= -19.0993 XY= -75.4441 XZ= -70.9401 YZ= -8.0121 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -272.0011 YYY= -5018.6962 ZZZ= -3774.4048 XYY= -801.0139 XXY= -1662.9213 XXZ= -1185.7703 XZZ= -821.3134 YZZ= -1556.5399 YYZ= -1201.8418 XYZ= -436.1615 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4059.8271 YYYY= -91739.6674 ZZZZ= -57092.8522 XXXY= -2027.6441 XXXZ= -2611.4004 YYYX= -9635.8010 YYYZ= -26837.0790 ZZZX= -10581.7452 ZZZY= -23722.9791 XXYY= -15977.8111 XXZZ= -10543.5823 YYZZ= -21697.0838 XXYZ= -8355.6435 YYXZ= -3974.6563 ZZXY= -4385.4822 N-N= 3.121864083636D+03 E-N=-1.044416952177D+04 KE= 1.781629898690D+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 0.000409449 -0.000238470 0.000227825 2 9 0.000448904 -0.000130668 -0.000205459 3 9 0.001289880 -0.000385907 -0.000714506 4 8 0.001478896 0.000082107 0.000397861 5 7 0.000649933 0.001020834 -0.000979720 6 7 0.000351603 0.000640981 -0.000541900 7 7 0.001251937 0.000053976 0.000598908 8 7 0.000836254 0.000124662 -0.000304394 9 7 0.000382207 -0.000195657 0.000325613 10 6 0.001234443 0.000043798 0.000815767 11 6 -0.002462551 -0.001280917 -0.000126485 12 6 -0.001261986 -0.000474429 -0.000092893 13 6 -0.000978810 0.000290684 -0.000423961 14 6 -0.000023976 0.000182674 0.000054549 15 6 0.000091524 0.000089462 -0.000082019 16 6 -0.000714638 0.000193663 0.000071383 17 6 -0.000016429 -0.000049453 0.000027692 18 6 -0.000274656 0.000136683 -0.000052073 19 6 -0.000586870 0.000325421 -0.000552313 20 6 -0.000086175 -0.000029746 -0.000067609 21 6 -0.000379396 0.000247850 0.000367851 22 6 -0.000025842 -0.000060502 0.000692022 23 6 -0.000234814 0.000129437 -0.000192108 24 6 0.000762053 -0.000284816 -0.000272190 25 6 0.000172525 -0.000011932 -0.000173962 26 6 -0.000086215 0.000112190 0.000186510 27 6 0.000249765 0.000072038 -0.000166553 28 6 -0.001585394 0.000438841 0.000984390 29 6 0.000238074 -0.000060115 -0.000175290 30 6 -0.000102438 0.000018738 0.000043532 31 6 -0.000254759 0.000083787 0.000115239 32 1 0.000147921 0.000003935 0.000095829 33 1 -0.000102833 -0.000068452 0.000162045 34 1 -0.000721726 -0.000709900 0.000280986 35 1 0.000170065 -0.000156162 0.000074774 36 1 -0.000168776 0.000074133 0.000026440 37 1 0.000103898 -0.000151080 0.000065768 38 1 -0.000225985 0.000096013 -0.000067269 39 1 -0.000069855 0.000023521 -0.000197551 40 1 0.000166802 -0.000135275 0.000048591 41 1 -0.000021547 -0.000074588 -0.000229459 42 1 -0.000164433 0.000071643 -0.000019566 43 1 0.000102945 -0.000002846 -0.000108059 44 1 0.000239654 -0.000093988 0.000223460 45 1 -0.000206980 0.000094594 -0.000161673 46 1 -0.000031201 -0.000184849 0.000022466 47 1 0.000096303 0.000146105 0.000021481 48 1 -0.000086752 -0.000018018 -0.000023971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002462551 RMS 0.000482514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002103182 RMS 0.000307789 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=-1.55151212D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02651914 RMS(Int)= 0.00014415 Iteration 2 RMS(Cart)= 0.00024539 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28468 -0.00019 0.00000 -0.00063 -0.00063 3.28404 R2 3.25005 -0.00028 0.00000 -0.00090 -0.00090 3.24915 R3 2.56806 -0.00051 0.00000 -0.00095 -0.00095 2.56711 R4 2.53473 0.00152 0.00000 0.00267 0.00267 2.53740 R5 2.65062 0.00109 0.00000 0.00241 0.00241 2.65302 R6 1.84008 0.00061 0.00000 0.00116 0.00116 1.84124 R7 2.55446 0.00080 0.00000 0.00131 0.00131 2.55577 R8 2.54578 -0.00139 0.00000 -0.00260 -0.00260 2.54318 R9 2.72961 0.00113 0.00000 0.00291 0.00291 2.73251 R10 2.48877 0.00014 0.00000 0.00024 0.00024 2.48902 R11 2.56688 0.00008 0.00000 0.00030 0.00030 2.56717 R12 2.48499 0.00210 0.00000 0.00339 0.00339 2.48838 R13 2.45441 0.00029 0.00000 0.00045 0.00045 2.45486 R14 2.61004 0.00025 0.00000 0.00055 0.00055 2.61058 R15 2.18581 0.00054 0.00000 0.00041 0.00041 2.18623 R16 2.04193 0.00018 0.00000 0.00049 0.00049 2.04242 R17 2.04214 -0.00009 0.00000 -0.00025 -0.00025 2.04189 R18 2.93377 -0.00005 0.00000 -0.00019 -0.00019 2.93359 R19 2.06095 -0.00030 0.00000 -0.00085 -0.00085 2.06010 R20 2.05937 -0.00015 0.00000 -0.00043 -0.00043 2.05894 R21 2.95536 -0.00036 0.00000 -0.00136 -0.00136 2.95401 R22 2.88256 0.00033 0.00000 0.00109 0.00109 2.88365 R23 2.90065 0.00001 0.00000 0.00003 0.00003 2.90068 R24 2.84695 -0.00009 0.00000 -0.00027 -0.00027 2.84668 R25 2.06457 -0.00024 0.00000 -0.00069 -0.00069 2.06387 R26 2.06145 0.00008 0.00000 0.00022 0.00022 2.06167 R27 2.06412 -0.00016 0.00000 -0.00045 -0.00045 2.06367 R28 2.06228 0.00002 0.00000 0.00005 0.00005 2.06234 R29 2.57674 0.00005 0.00000 0.00009 0.00009 2.57683 R30 2.03909 0.00009 0.00000 0.00026 0.00026 2.03935 R31 2.78484 -0.00001 0.00000 -0.00002 -0.00002 2.78482 R32 2.71176 -0.00033 0.00000 -0.00082 -0.00082 2.71094 R33 2.64196 0.00045 0.00000 0.00099 0.00099 2.64295 R34 2.64039 0.00053 0.00000 0.00114 0.00114 2.64153 R35 2.61446 -0.00007 0.00000 -0.00013 -0.00013 2.61432 R36 2.04912 -0.00012 0.00000 -0.00034 -0.00034 2.04878 R37 2.64078 0.00041 0.00000 0.00088 0.00088 2.64166 R38 2.04817 -0.00003 0.00000 -0.00008 -0.00008 2.04808 R39 2.63924 0.00033 0.00000 0.00071 0.00071 2.63995 R40 2.61636 -0.00011 0.00000 -0.00022 -0.00022 2.61613 R41 2.04822 0.00000 0.00000 0.00001 0.00001 2.04823 R42 2.04636 -0.00002 0.00000 -0.00007 -0.00007 2.04629 R43 2.63086 0.00026 0.00000 0.00056 0.00056 2.63141 R44 2.63138 0.00003 0.00000 0.00009 0.00009 2.63147 R45 2.61581 -0.00010 0.00000 -0.00020 -0.00020 2.61560 R46 2.04351 -0.00007 0.00000 -0.00018 -0.00018 2.04333 R47 2.61453 -0.00008 0.00000 -0.00019 -0.00019 2.61435 R48 2.62480 -0.00009 0.00000 -0.00020 -0.00020 2.62460 R49 2.04683 0.00002 0.00000 0.00007 0.00007 2.04689 R50 2.61140 0.00010 0.00000 0.00021 0.00021 2.61160 R51 2.04747 -0.00004 0.00000 -0.00010 -0.00010 2.04737 A1 1.56052 0.00016 0.00000 0.00046 0.00046 1.56098 A2 1.87404 -0.00065 0.00000 -0.00403 -0.00403 1.87001 A3 1.90944 -0.00021 0.00000 -0.00123 -0.00123 1.90821 A4 2.10201 0.00078 0.00000 0.00332 0.00332 2.10533 A5 2.27093 -0.00057 0.00000 -0.00206 -0.00206 2.26888 A6 1.78823 0.00101 0.00000 0.00378 0.00378 1.79201 A7 1.78706 0.00041 0.00000 0.00245 0.00245 1.78951 A8 1.96226 -0.00036 0.00000 -0.00127 -0.00127 1.96099 A9 2.01023 -0.00106 0.00000 -0.00436 -0.00436 2.00587 A10 2.12337 0.00052 0.00000 0.00214 0.00214 2.12551 A11 2.14956 0.00054 0.00000 0.00223 0.00222 2.15178 A12 1.92981 -0.00015 0.00000 -0.00064 -0.00064 1.92917 A13 2.14564 -0.00009 0.00000 -0.00069 -0.00069 2.14496 A14 2.20772 0.00024 0.00000 0.00132 0.00132 2.20904 A15 1.96745 -0.00034 0.00000 -0.00138 -0.00138 1.96607 A16 1.90700 -0.00009 0.00000 -0.00208 -0.00208 1.90492 A17 1.84983 0.00031 0.00000 0.00321 0.00321 1.85304 A18 1.92221 0.00025 0.00000 0.00076 0.00076 1.92296 A19 1.91647 0.00003 0.00000 0.00088 0.00088 1.91735 A20 1.89859 -0.00015 0.00000 -0.00136 -0.00136 1.89724 A21 1.92119 0.00001 0.00000 -0.00136 -0.00137 1.91982 A22 1.92370 -0.00034 0.00000 -0.00346 -0.00347 1.92023 A23 1.86440 0.00029 0.00000 0.00388 0.00389 1.86829 A24 1.91516 -0.00003 0.00000 -0.00164 -0.00164 1.91351 A25 1.91163 -0.00018 0.00000 0.00004 0.00004 1.91167 A26 1.92723 0.00025 0.00000 0.00268 0.00268 1.92991 A27 1.94406 0.00021 0.00000 0.00042 0.00042 1.94448 A28 1.93430 -0.00059 0.00000 -0.00462 -0.00462 1.92969 A29 1.88282 0.00018 0.00000 0.00220 0.00220 1.88501 A30 1.90901 0.00024 0.00000 0.00043 0.00043 1.90944 A31 1.90382 -0.00018 0.00000 0.00023 0.00023 1.90404 A32 1.88862 0.00014 0.00000 0.00146 0.00146 1.89009 A33 1.91899 0.00020 0.00000 0.00158 0.00158 1.92057 A34 1.93020 -0.00019 0.00000 -0.00169 -0.00169 1.92851 A35 1.93257 0.00004 0.00000 0.00046 0.00046 1.93303 A36 1.89841 -0.00005 0.00000 -0.00069 -0.00069 1.89773 A37 1.89325 -0.00002 0.00000 0.00091 0.00090 1.89415 A38 1.88953 0.00001 0.00000 -0.00058 -0.00058 1.88895 A39 1.98287 0.00010 0.00000 0.00046 0.00046 1.98333 A40 2.13324 0.00052 0.00000 0.00208 0.00208 2.13532 A41 2.16676 -0.00061 0.00000 -0.00244 -0.00244 2.16432 A42 1.92869 -0.00011 0.00000 -0.00057 -0.00057 1.92812 A43 2.11296 -0.00010 0.00000 -0.00069 -0.00069 2.11228 A44 2.24124 0.00021 0.00000 0.00130 0.00130 2.24254 A45 1.99036 0.00021 0.00000 0.00093 0.00093 1.99129 A46 2.08556 -0.00007 0.00000 -0.00029 -0.00029 2.08527 A47 2.20715 -0.00015 0.00000 -0.00062 -0.00062 2.20654 A48 2.11470 -0.00019 0.00000 -0.00079 -0.00079 2.11391 A49 2.09345 -0.00005 0.00000 -0.00021 -0.00021 2.09324 A50 2.07503 0.00023 0.00000 0.00101 0.00101 2.07603 A51 2.10851 -0.00015 0.00000 -0.00058 -0.00058 2.10794 A52 2.09567 0.00021 0.00000 0.00114 0.00114 2.09681 A53 2.07882 -0.00006 0.00000 -0.00054 -0.00054 2.07828 A54 2.09188 -0.00026 0.00000 -0.00111 -0.00111 2.09077 A55 2.10216 -0.00013 0.00000 -0.00105 -0.00105 2.10111 A56 2.08910 0.00039 0.00000 0.00216 0.00216 2.09127 A57 2.09458 -0.00022 0.00000 -0.00093 -0.00093 2.09365 A58 2.09797 -0.00034 0.00000 -0.00139 -0.00139 2.09658 A59 2.09063 0.00056 0.00000 0.00232 0.00232 2.09295 A60 2.09347 -0.00039 0.00000 -0.00169 -0.00169 2.09178 A61 2.08903 0.00041 0.00000 0.00218 0.00218 2.09121 A62 2.10068 -0.00002 0.00000 -0.00049 -0.00049 2.10019 A63 2.10678 -0.00000 0.00000 0.00005 0.00005 2.10683 A64 2.08043 0.00022 0.00000 0.00134 0.00134 2.08177 A65 2.09596 -0.00022 0.00000 -0.00140 -0.00140 2.09456 A66 2.10358 0.00041 0.00000 0.00161 0.00161 2.10519 A67 2.13583 -0.00013 0.00000 -0.00056 -0.00056 2.13527 A68 2.04359 -0.00028 0.00000 -0.00104 -0.00103 2.04255 A69 2.09236 0.00000 0.00000 0.00004 0.00004 2.09241 A70 2.08746 0.00019 0.00000 0.00116 0.00116 2.08862 A71 2.10334 -0.00019 0.00000 -0.00118 -0.00118 2.10215 A72 2.07182 -0.00025 0.00000 -0.00100 -0.00100 2.07081 A73 2.07422 0.00002 0.00000 0.00010 0.00010 2.07432 A74 2.13715 0.00023 0.00000 0.00090 0.00090 2.13805 A75 2.06415 -0.00016 0.00000 -0.00078 -0.00078 2.06337 A76 2.09424 0.00026 0.00000 0.00153 0.00153 2.09577 A77 2.12480 -0.00010 0.00000 -0.00075 -0.00075 2.12405 A78 2.07865 0.00002 0.00000 0.00007 0.00007 2.07872 A79 2.12529 -0.00015 0.00000 -0.00095 -0.00095 2.12433 A80 2.07925 0.00014 0.00000 0.00088 0.00088 2.08013 A81 2.07981 -0.00017 0.00000 -0.00072 -0.00072 2.07909 A82 2.05290 -0.00001 0.00000 -0.00008 -0.00008 2.05282 A83 2.15047 0.00019 0.00000 0.00080 0.00080 2.15127 A84 3.13959 0.00003 0.00000 0.00196 0.00196 3.14155 A85 3.14457 -0.00005 0.00000 -0.00315 -0.00315 3.14142 D1 -0.00123 -0.00001 0.00000 -0.00132 -0.00132 -0.00255 D2 3.11466 0.00003 0.00000 0.00324 0.00325 3.11791 D3 0.00742 0.00001 0.00000 0.00077 0.00077 0.00819 D4 -3.11022 -0.00003 0.00000 -0.00094 -0.00094 -3.11116 D5 1.17304 0.00039 0.00000 0.02501 0.02501 1.19805 D6 -0.94187 0.00063 0.00000 0.03019 0.03019 -0.91168 D7 -3.03606 0.00035 0.00000 0.02658 0.02658 -3.00948 D8 0.00367 0.00000 0.00000 -0.00012 -0.00012 0.00355 D9 3.10638 -0.00001 0.00000 0.00050 0.00050 3.10688 D10 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D47 -1.06524 0.00007 0.00000 -0.00943 -0.00943 -1.07467 D48 -0.02402 0.00000 0.00000 0.01316 0.01316 -0.01086 D49 3.13876 -0.00001 0.00000 0.01209 0.01210 -3.13233 D50 2.05626 0.00009 0.00000 0.01379 0.01379 2.07006 D51 -1.06414 0.00007 0.00000 0.01273 0.01273 -1.05141 D52 -2.11596 0.00010 0.00000 0.01349 0.01348 -2.10247 D53 1.04683 0.00009 0.00000 0.01242 0.01242 1.05925 D54 0.99416 -0.00015 0.00000 0.00187 0.00187 0.99604 D55 3.09096 -0.00020 0.00000 0.00096 0.00096 3.09192 D56 -1.09771 -0.00029 0.00000 -0.00056 -0.00057 -1.09828 D57 -1.15008 0.00029 0.00000 0.00714 0.00714 -1.14293 D58 0.94672 0.00023 0.00000 0.00623 0.00623 0.95295 D59 3.04123 0.00015 0.00000 0.00470 0.00470 3.04594 D60 3.07053 0.00009 0.00000 0.00499 0.00499 3.07553 D61 -1.11585 0.00003 0.00000 0.00408 0.00408 -1.11177 D62 0.97866 -0.00005 0.00000 0.00256 0.00255 0.98121 D63 2.37697 0.00004 0.00000 0.01281 0.01281 2.38979 D64 -0.79307 0.00011 0.00000 0.01791 0.01791 -0.77516 D65 -1.75618 0.00008 0.00000 0.01055 0.01055 -1.74562 D66 1.35696 0.00015 0.00000 0.01565 0.01565 1.37262 D67 0.31586 0.00008 0.00000 0.01192 0.01192 0.32778 D68 -2.85418 0.00014 0.00000 0.01702 0.01702 -2.83716 D69 -0.01204 -0.00000 0.00000 -0.00014 -0.00015 -0.01219 D70 -3.13743 -0.00002 0.00000 -0.00136 -0.00136 -3.13879 D71 3.10336 0.00003 0.00000 0.00169 0.00169 3.10505 D72 -0.02203 0.00001 0.00000 0.00047 0.00048 -0.02155 D73 2.84289 -0.00000 0.00000 0.00018 0.00018 2.84307 D74 -0.30290 0.00001 0.00000 0.00087 0.00087 -0.30203 D75 -0.31570 0.00002 0.00000 0.00146 0.00146 -0.31424 D76 2.82169 0.00003 0.00000 0.00216 0.00216 2.82385 D77 3.12498 0.00002 0.00000 0.00099 0.00099 3.12597 D78 -0.03731 0.00005 0.00000 0.00245 0.00245 -0.03486 D79 -0.01245 0.00001 0.00000 0.00030 0.00030 -0.01215 D80 3.10844 0.00004 0.00000 0.00177 0.00177 3.11021 D81 -3.12799 -0.00002 0.00000 -0.00116 -0.00116 -3.12915 D82 0.00774 -0.00004 0.00000 -0.00175 -0.00175 0.00599 D83 0.00950 -0.00001 0.00000 -0.00048 -0.00048 0.00902 D84 -3.13796 -0.00003 0.00000 -0.00107 -0.00107 -3.13903 D85 0.00644 0.00000 0.00000 0.00019 0.00019 0.00664 D86 3.13831 0.00001 0.00000 0.00061 0.00061 3.13892 D87 -3.11464 -0.00003 0.00000 -0.00128 -0.00128 -3.11592 D88 0.01723 -0.00002 0.00000 -0.00086 -0.00086 0.01637 D89 3.14143 -0.00001 0.00000 -0.00050 -0.00050 3.14093 D90 0.00265 -0.00001 0.00000 -0.00052 -0.00052 0.00213 D91 0.00949 -0.00002 0.00000 -0.00090 -0.00090 0.00859 D92 -3.12929 -0.00002 0.00000 -0.00092 -0.00092 -3.13020 D93 3.13886 0.00001 0.00000 0.00033 0.00033 3.13918 D94 -0.00076 0.00002 0.00000 0.00103 0.00103 0.00027 D95 -0.00556 0.00001 0.00000 0.00035 0.00035 -0.00522 D96 3.13800 0.00002 0.00000 0.00105 0.00105 3.13906 D97 -0.00059 0.00000 0.00000 0.00016 0.00016 -0.00044 D98 -3.13627 0.00002 0.00000 0.00075 0.00074 -3.13553 D99 3.13901 -0.00001 0.00000 -0.00055 -0.00055 3.13846 D100 0.00334 0.00000 0.00000 0.00004 0.00004 0.00337 D101 -3.12329 -0.00002 0.00000 -0.00095 -0.00095 -3.12425 D102 0.01154 0.00005 0.00000 0.00194 0.00194 0.01348 D103 -0.00180 -0.00000 0.00000 0.00006 0.00006 -0.00174 D104 3.13303 0.00006 0.00000 0.00295 0.00296 3.13598 D105 -0.01582 0.00004 0.00000 0.00181 0.00181 -0.01401 D106 3.12174 0.00002 0.00000 0.00097 0.00097 3.12271 D107 -3.13691 0.00002 0.00000 0.00075 0.00075 -3.13616 D108 0.00066 0.00000 0.00000 -0.00009 -0.00009 0.00056 D109 -3.13993 -0.00001 0.00000 -0.00052 -0.00052 -3.14045 D110 0.00179 0.00000 0.00000 -0.00002 -0.00002 0.00176 D111 0.00849 -0.00008 0.00000 -0.00345 -0.00345 0.00504 D112 -3.13298 -0.00007 0.00000 -0.00295 -0.00295 -3.13593 D113 3.14122 0.00001 0.00000 0.00051 0.00051 -3.14145 D114 -0.00179 0.00002 0.00000 0.00075 0.00075 -0.00104 D115 -0.00049 0.00000 0.00000 0.00001 0.00001 -0.00048 D116 3.13968 0.00001 0.00000 0.00025 0.00025 3.13993 D117 -0.00068 -0.00000 0.00000 -0.00004 -0.00004 -0.00073 D118 -3.14119 -0.00001 0.00000 -0.00034 -0.00034 -3.14154 D119 -3.14083 -0.00001 0.00000 -0.00029 -0.00029 -3.14112 D120 0.00184 -0.00001 0.00000 -0.00059 -0.00059 0.00125 D121 3.13822 -0.00002 0.00000 -0.00075 -0.00075 3.13747 D122 0.00060 0.00000 0.00000 0.00009 0.00009 0.00069 D123 -0.00442 -0.00001 0.00000 -0.00046 -0.00046 -0.00488 D124 3.14114 0.00001 0.00000 0.00038 0.00038 3.14152 Item Value Threshold Converged? Maximum Force 0.002103 0.000002 NO RMS Force 0.000308 0.000001 NO Maximum Displacement 0.105493 0.000006 NO RMS Displacement 0.026523 0.000004 NO Predicted change in Energy=-7.857897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.983082 7.904280 6.657084 2 9 0 -2.001409 10.831185 2.829960 3 9 0 2.342317 9.401852 -0.072598 4 8 0 1.072335 8.410880 4.445526 5 7 0 1.122245 11.170500 5.103951 6 7 0 2.106437 10.887949 5.987505 7 7 0 2.748833 12.543338 4.596228 8 7 0 -0.489766 7.383417 6.483911 9 7 0 3.778327 4.291096 11.999558 10 6 0 3.055104 11.734591 5.643902 11 6 0 1.529392 12.156864 4.283903 12 6 0 -0.112147 10.417440 5.110552 13 6 0 -0.065521 9.184943 4.167853 14 6 0 -1.357289 8.326240 4.361596 15 6 0 -1.363907 7.106035 3.430357 16 6 0 -1.477019 7.865644 5.790844 17 6 0 -2.195221 7.219937 8.023544 18 6 0 -0.873051 7.016294 7.759351 19 6 0 2.994568 4.754771 11.286010 20 6 0 0.125418 6.444913 8.680366 21 6 0 -0.110227 6.389309 10.057838 22 6 0 0.824228 5.834680 10.914042 23 6 0 2.022746 5.329925 10.401280 24 6 0 2.273153 5.389709 9.028204 25 6 0 1.330113 5.943358 8.179261 26 6 0 0.054719 9.653821 2.720701 27 6 0 1.161637 9.304272 1.951572 28 6 0 1.265100 9.755003 0.646996 29 6 0 0.302023 10.554927 0.058312 30 6 0 -0.806700 10.912499 0.814524 31 6 0 -0.907024 10.459277 2.116235 32 1 0 3.998765 11.776003 6.169184 33 1 0 0.910271 12.555858 3.493321 34 1 0 0.940428 8.011326 5.324334 35 1 0 -2.219132 8.956242 4.131099 36 1 0 -2.743398 6.989682 8.924160 37 1 0 -1.025218 6.799051 10.470541 38 1 0 0.636143 5.797107 11.980733 39 1 0 3.203984 4.999998 8.632650 40 1 0 1.519117 5.985903 7.113883 41 1 0 1.937058 8.684468 2.380222 42 1 0 0.423641 10.886718 -0.965593 43 1 0 -1.594676 11.536539 0.410212 44 1 0 -0.934044 11.075735 4.828463 45 1 0 -0.263063 10.091162 6.139083 46 1 0 -0.472911 6.500187 3.601619 47 1 0 -2.247117 6.490329 3.613141 48 1 0 -1.375538 7.417751 2.384544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917046 0.000000 3 F 8.711557 5.416253 0.000000 4 O 4.646939 4.232710 4.796700 0.000000 5 N 5.471210 3.878581 5.604762 2.837520 0.000000 6 N 5.937493 5.181478 6.244116 3.095632 1.352456 7 N 7.656555 5.349390 5.641997 4.462127 2.188208 8 N 2.553021 5.246288 7.421765 2.766017 4.341068 9 N 9.344184 12.659370 13.187831 9.019889 10.096057 10 C 7.222016 5.856854 6.215152 4.051486 2.084632 11 C 6.639193 4.042021 5.218241 3.777224 1.345793 12 C 4.117039 2.990251 5.824162 2.423127 1.445983 13 C 4.043332 2.871887 4.881205 1.403920 2.495897 14 C 2.844384 3.005919 5.874190 2.432546 3.845647 15 C 3.697390 3.826699 5.592635 2.944225 5.049926 16 C 1.737841 4.223299 7.164302 2.933661 4.260290 17 C 1.719378 6.328664 9.534019 4.989736 5.927609 18 C 2.540815 6.334468 8.795960 4.087888 5.318815 19 C 8.190157 11.549346 12.289784 7.990891 9.104122 20 C 3.985750 7.615119 9.501185 4.763984 6.009625 21 C 4.702506 8.691896 10.849706 6.081385 6.994267 22 C 6.074582 9.914720 11.650561 6.967070 7.894109 23 C 6.760520 10.187374 11.242101 6.772486 7.936304 24 C 6.290730 9.289767 9.946189 5.618752 7.081095 25 C 4.976534 7.975269 9.004383 4.482844 6.068258 26 C 5.271076 2.371874 3.619270 2.357004 3.019902 27 C 6.424992 3.620482 2.345377 2.650647 3.663584 28 C 7.589031 4.073522 1.342732 4.033938 4.678513 29 C 7.833368 3.614436 2.347237 4.943478 5.148803 30 C 6.922537 2.344338 3.603519 4.793020 4.710263 31 C 5.608684 1.358454 4.057999 3.679591 3.681063 32 H 7.998404 6.931464 6.880426 4.781113 3.126615 33 H 6.841402 3.448540 4.971347 4.256032 2.135012 34 H 4.145071 4.777856 5.746802 0.974343 3.172067 35 H 2.840923 2.292549 6.219040 3.351125 4.124826 36 H 2.456333 7.242028 10.612480 6.052915 6.856854 37 H 4.426874 8.694225 11.369814 6.580162 7.247169 38 H 6.773493 10.771967 12.695984 7.987579 8.740697 39 H 7.114598 9.734992 9.792861 5.806035 7.406784 40 H 4.915143 7.363617 7.999492 3.633215 5.574709 41 H 6.565670 4.508013 2.587509 2.255677 3.776636 42 H 8.865997 4.504461 2.585263 5.985882 6.116203 43 H 7.358288 2.553064 4.504432 5.759032 5.435700 44 H 4.195299 2.278835 6.128363 3.357625 2.076824 45 H 3.528354 3.810482 6.771125 2.734003 2.038516 46 H 4.196225 4.657179 5.463062 2.598213 5.158813 47 H 3.436058 4.417779 6.566928 3.924301 5.956435 48 H 4.590807 3.498806 4.878181 3.350527 5.264715 6 7 8 9 10 6 N 0.000000 7 N 2.255801 0.000000 8 N 4.389582 6.377825 0.000000 9 N 9.080664 11.134121 7.628985 0.000000 10 C 1.317131 1.358490 5.674895 9.814429 0.000000 11 C 2.201224 1.316793 5.630527 11.245414 2.087034 12 C 2.431571 3.601274 3.351717 10.006311 3.471430 13 C 3.305867 4.402602 2.964727 10.003024 4.291587 14 C 4.604707 5.890603 2.479060 10.049647 5.721047 15 C 5.734559 6.916513 3.188300 10.382564 6.771334 16 C 4.691924 6.416054 1.299059 8.885053 5.960745 17 C 6.008662 8.032979 2.303426 7.750488 7.321933 18 C 5.196778 7.326091 1.381461 6.858671 6.493678 19 C 8.153454 10.270120 6.489262 1.156902 8.975240 20 C 5.560261 7.794439 2.466507 5.385137 6.766378 21 C 6.459022 8.710653 3.728975 4.826347 7.620642 22 C 7.172890 9.414084 4.873523 3.505381 8.219497 23 C 7.097890 9.287581 5.086779 2.591470 8.044759 24 C 6.285243 8.428707 4.252295 3.507341 7.233427 25 C 5.464014 7.642685 2.874011 4.828912 6.553016 26 C 4.050263 4.373233 4.428651 11.345539 4.677288 27 C 4.437277 4.472688 5.192197 11.530005 4.808842 28 C 5.523808 5.056947 6.540149 12.847227 5.664976 29 C 6.206621 5.525698 7.209281 13.925287 6.337972 30 C 5.936893 5.440840 6.685567 13.782975 6.237969 31 C 4.924575 4.884565 5.358322 12.557031 5.456127 32 H 2.098226 2.150657 6.288145 9.490294 1.080801 33 H 3.230122 2.144031 6.136602 12.201971 3.146393 34 H 3.174008 4.933518 1.945339 8.151834 4.293795 35 H 5.088053 6.145265 3.316656 10.938269 6.150233 36 H 6.880503 8.929652 3.344952 7.698918 8.179051 37 H 6.828174 9.041452 4.064654 5.630433 8.019042 38 H 7.999826 10.222818 5.830875 3.484500 9.014461 39 H 6.547470 8.567488 4.893010 3.488335 7.369499 40 H 5.063963 7.130971 2.526958 5.643245 6.129234 41 H 4.230427 4.523333 4.941910 10.734226 4.604877 42 H 7.153836 6.251781 8.282665 14.928204 7.164420 43 H 6.724961 6.115753 7.440368 14.685998 7.003656 44 H 3.259320 3.971319 4.070762 10.939029 4.124601 45 H 2.504471 4.179125 2.739012 9.182525 3.735813 46 H 5.621205 6.920156 3.014629 9.668426 6.634515 47 H 6.627978 7.909797 3.482415 10.558153 7.729154 48 H 6.094896 6.940723 4.194113 11.348426 6.992075 11 12 13 14 15 11 C 0.000000 12 C 2.530532 0.000000 13 C 3.374837 1.552387 0.000000 14 C 4.797149 2.546455 1.563193 0.000000 15 C 5.883077 3.918592 2.559603 1.534975 0.000000 16 C 5.451967 2.972766 2.523287 1.506398 2.482277 17 C 7.227095 4.800910 4.823196 3.916108 4.669199 18 C 6.654016 4.377546 4.272470 3.673580 4.357658 19 C 10.294038 8.936094 8.925174 8.924213 9.286336 20 C 7.343461 5.346118 5.282707 4.938582 5.497069 21 C 8.324143 6.379771 6.519930 6.144432 6.782987 22 C 9.188363 7.453790 7.584654 7.341760 7.899988 23 C 9.180021 7.644108 7.620868 7.541905 7.950959 24 C 8.297949 6.805566 6.595165 6.601557 6.892740 25 C 7.336292 5.613777 5.342945 5.241643 5.582262 26 C 3.299013 2.514428 1.525960 2.539443 3.001220 27 C 3.703011 3.583409 2.536150 3.620739 3.660249 28 C 4.366449 4.717941 3.806830 4.766187 4.655729 29 C 4.682762 5.071053 4.347445 5.122364 5.103026 30 C 4.363755 4.379879 3.844296 4.424206 4.652121 31 C 3.676508 3.098309 2.557576 3.129573 3.630412 32 H 3.130038 4.457128 5.218939 6.622352 7.620237 33 H 1.080522 2.869426 3.573546 4.877027 5.905626 34 H 4.314494 2.634957 1.930481 2.511083 3.117156 35 H 4.931406 2.744780 2.166033 1.092156 2.155392 36 H 8.154047 5.763386 5.883252 4.952240 5.665545 37 H 8.573604 6.531150 6.807156 6.305696 7.055008 38 H 10.024250 8.313050 8.544639 8.271732 8.878199 39 H 8.540292 7.262959 6.938143 7.078913 7.236357 40 H 6.788936 5.129608 4.628609 4.618005 4.809873 41 H 3.980921 3.828464 2.730645 3.860945 3.806653 42 H 5.512999 6.117747 5.430247 6.173062 6.067394 43 H 5.014986 5.054055 4.689157 5.096646 5.366926 44 H 2.744796 1.090156 2.183078 2.820784 4.230602 45 H 3.304801 1.089545 2.178532 2.733448 4.178521 46 H 6.039265 4.213301 2.773897 2.166601 1.090989 47 H 6.842628 4.714079 3.511127 2.173142 1.092045 48 H 5.874128 4.245635 2.831838 2.175872 1.091342 16 17 18 19 20 16 C 0.000000 17 C 2.432632 0.000000 18 C 2.227373 1.363598 0.000000 19 C 7.737536 6.607166 5.701780 0.000000 20 C 3.596612 2.533268 1.473665 4.228236 0.000000 21 C 4.717512 3.029108 2.501610 3.717509 1.398588 22 C 5.972245 4.403520 3.772141 2.452537 2.418683 23 C 6.319363 5.197790 4.267233 1.434569 2.793671 24 C 5.538460 4.932082 3.762229 2.453829 2.418100 25 C 4.156886 3.752583 2.486252 3.719549 1.397838 26 C 3.869053 6.253491 5.762404 10.296015 6.769025 27 C 4.875671 7.244431 6.565447 10.544635 7.384196 28 C 6.127648 8.533102 7.915669 11.882004 8.763025 29 C 6.577170 8.989066 8.556210 12.921023 9.553179 30 C 5.873364 8.217844 7.963381 12.728679 9.093934 31 C 4.533716 6.859232 6.610601 11.482534 7.763303 32 H 6.739306 7.909604 6.994144 8.745743 7.051905 33 H 5.742462 7.657614 7.215679 11.221732 8.053886 34 H 2.466354 4.212401 3.195012 7.096917 3.792208 35 H 2.120115 4.262211 4.328919 9.799376 5.700835 36 H 3.491231 1.079178 2.203562 6.595258 2.930242 37 H 4.820924 2.744786 2.724133 4.582876 2.157338 38 H 6.859958 5.069558 4.645875 2.670444 3.401899 39 H 6.180580 5.869459 4.631449 2.672885 3.401121 40 H 3.776332 4.018286 2.683431 4.593396 2.146382 41 H 4.894767 7.146164 6.294009 9.791523 6.927443 42 H 7.641259 10.055262 9.632561 13.939592 10.623704 43 H 6.514639 8.772487 8.658129 13.613836 9.863003 44 H 3.394949 5.163940 5.007283 9.853349 6.115891 45 H 2.558884 3.940604 3.528763 8.098154 4.461409 46 H 2.768648 4.799771 4.208706 8.609283 5.114169 47 H 2.688296 4.470646 4.399518 9.453060 5.595334 48 H 3.437120 5.701695 5.413152 10.267687 6.544972 21 22 23 24 25 21 C 0.000000 22 C 1.383440 0.000000 23 C 2.406205 1.397909 0.000000 24 C 2.782058 2.419456 1.397002 0.000000 25 C 2.408838 2.783300 2.406950 1.384397 0.000000 26 C 8.032298 9.072421 9.031085 7.930239 6.722354 27 C 8.707823 9.616537 9.377340 8.163209 7.078717 28 C 10.088774 10.998888 10.737849 9.503505 8.442031 29 C 10.840334 11.849064 11.714885 10.536783 9.395390 30 C 10.314221 11.421227 11.448877 10.365868 9.137706 31 C 8.959273 10.088882 10.175253 9.142721 7.884072 32 H 7.811652 8.239580 7.960352 7.206697 6.721745 33 H 9.064249 10.012429 10.058410 9.156750 8.115384 34 H 5.112815 5.999677 5.842663 4.729449 3.546682 35 H 6.794325 8.063157 8.393978 7.542043 6.169458 36 H 2.929038 4.245188 5.258594 5.266548 4.271201 37 H 1.084169 2.132406 3.384260 3.865984 3.395550 38 H 2.145996 1.083798 2.153044 3.400471 3.867063 39 H 3.865920 3.400689 2.152261 1.083875 2.146365 40 H 3.388859 3.866128 3.389827 2.142112 1.082850 41 H 8.270727 9.065637 8.694693 7.427251 6.442897 42 H 11.917538 12.915467 12.753074 11.554816 10.434886 43 H 11.035137 12.193963 12.305659 11.270022 10.009805 44 H 7.070192 8.221584 8.533067 7.762398 6.534182 45 H 5.392932 6.488458 6.786798 6.073144 4.889255 46 H 6.467348 7.456339 7.337111 6.182382 4.951339 47 H 6.790480 7.947716 8.102907 7.139125 5.826251 48 H 7.844625 8.949716 8.954072 7.846280 6.563012 26 27 28 29 30 26 C 0.000000 27 C 1.392484 0.000000 28 C 2.403230 1.384118 0.000000 29 C 2.821608 2.426419 1.383454 0.000000 30 C 2.441275 2.784533 2.379121 1.388878 0.000000 31 C 1.392511 2.374976 2.715288 2.388722 1.382000 32 H 5.652538 5.652167 6.484745 7.245667 7.246414 33 H 3.122616 3.607351 4.009022 4.021564 3.581141 34 H 3.203307 3.618862 5.002331 5.882895 5.639826 35 H 2.765183 4.037458 4.991680 5.049715 4.101412 36 H 7.308214 8.320073 9.603463 10.029398 9.214417 37 H 8.329225 9.145015 10.511197 11.148215 10.497946 38 H 10.047910 10.637689 12.021403 12.841052 12.366618 39 H 8.156413 8.205776 9.494209 10.620635 10.590861 40 H 5.907464 6.147261 7.489410 8.493432 8.328426 41 H 2.144475 1.081284 2.145145 3.400474 3.865713 42 H 3.904472 3.399798 2.142259 1.083170 2.164075 43 H 3.406390 3.867308 3.377611 2.164454 1.083421 44 H 2.728031 3.975734 4.905633 4.955143 4.019275 45 H 3.460865 4.492684 5.710631 6.124555 5.414892 46 H 3.316597 3.641057 4.726977 5.440264 5.229513 47 H 4.012801 4.722149 5.638420 5.971255 5.427950 48 H 2.675565 3.191189 3.931258 4.250582 3.873216 31 32 33 34 35 31 C 0.000000 32 H 6.498225 0.000000 33 H 3.097513 4.160193 0.000000 34 H 4.438180 4.923412 4.899621 0.000000 35 H 2.835564 7.125102 4.812189 3.507064 0.000000 36 H 7.858639 8.715246 8.592184 5.251008 5.207268 37 H 9.121713 8.277205 9.250327 5.640641 6.802016 38 H 11.019325 8.990468 10.853203 7.021610 8.930256 39 H 9.442869 7.253591 9.421509 5.013655 8.082451 40 H 7.132581 6.369173 7.526185 2.764002 5.629779 41 H 3.362802 5.307020 4.157036 3.180281 4.518114 42 H 3.383938 8.029781 4.785891 6.935281 6.057001 43 H 2.131636 8.031792 4.101138 6.557627 4.570874 44 H 2.781534 5.159507 2.715671 3.626311 2.574882 45 H 4.090660 4.582878 3.801512 2.537306 3.024276 46 H 4.250790 7.377161 6.212574 2.692362 3.059713 47 H 4.448496 8.572207 6.839159 3.924545 2.519879 48 H 3.089073 7.886761 5.731881 3.789248 2.475694 36 37 38 39 40 36 H 0.000000 37 H 2.319435 0.000000 38 H 4.710221 2.458596 0.000000 39 H 6.278151 4.949807 4.294048 0.000000 40 H 4.738535 4.289756 4.949901 2.473346 0.000000 41 H 8.222050 8.819476 10.109355 7.367040 5.464840 42 H 11.091629 12.230837 13.912464 11.597847 9.512938 43 H 9.720123 11.134555 13.107044 11.548246 9.243618 44 H 6.061709 7.080352 9.026869 8.277058 6.094877 45 H 4.850556 5.493670 7.305639 6.645167 4.580344 46 H 5.807251 6.897569 8.481384 6.409476 4.070461 47 H 5.357479 6.972251 8.877519 7.558509 5.166639 48 H 6.694839 8.117196 9.937817 8.115194 5.726767 41 42 43 44 45 41 H 0.000000 42 H 4.281917 0.000000 43 H 4.948575 2.527589 0.000000 44 H 4.467132 5.954000 4.491071 0.000000 45 H 4.576938 7.181983 6.056589 1.771248 0.000000 46 H 3.474312 6.395693 6.066983 4.759562 4.402029 47 H 4.882791 6.886653 6.012376 4.922105 4.825231 48 H 3.546531 5.147251 4.572792 4.421369 4.741444 46 47 48 46 H 0.000000 47 H 1.774271 0.000000 48 H 1.771421 1.768957 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2309797 0.0726961 0.0655259 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.4354031445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.017174 -0.007505 0.009682 Rot= 1.000000 0.000295 0.000196 -0.000307 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 95. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1364 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 95. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1283 221. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76644980 A.U. after 10 cycles NFock= 10 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 0.000357899 -0.000178167 -0.000223315 2 9 -0.000123875 -0.000281826 -0.000054206 3 9 0.000354750 -0.000132885 -0.000202204 4 8 0.001102645 0.001052734 -0.001400296 5 7 0.001288220 0.000231624 0.000476039 6 7 -0.000197709 -0.000561076 0.000614679 7 7 0.000374988 0.000636549 -0.000295864 8 7 -0.000462058 -0.000477653 0.000586531 9 7 -0.000060078 -0.000072987 0.000047665 10 6 -0.001158927 -0.000055829 -0.000738040 11 6 -0.000074403 -0.000178512 0.000261472 12 6 -0.000215895 -0.000070703 -0.000250462 13 6 -0.000078685 0.000146789 0.000126054 14 6 0.000296504 0.000003365 -0.000252691 15 6 -0.000163120 -0.000004810 -0.000031719 16 6 -0.001081363 0.000546182 0.000043884 17 6 0.000226322 0.000007056 -0.000081473 18 6 0.000055813 -0.000112427 0.000364807 19 6 0.000190083 0.000108294 -0.000045723 20 6 0.000119600 -0.000059452 0.000006683 21 6 -0.000061073 0.000044934 -0.000135401 22 6 0.000179795 -0.000097397 0.000043422 23 6 -0.000234139 0.000022955 -0.000021188 24 6 0.000148516 -0.000098046 0.000125916 25 6 -0.000230037 0.000127630 0.000028485 26 6 -0.000027451 -0.000184419 0.000139740 27 6 -0.000076645 -0.000112428 0.000055838 28 6 -0.000532238 0.000200816 0.000397526 29 6 0.000212349 -0.000071101 -0.000143112 30 6 -0.000062314 0.000000602 0.000066134 31 6 -0.000091741 -0.000049921 0.000065666 32 1 -0.000098621 -0.000028911 -0.000036494 33 1 0.000142229 0.000095485 0.000023352 34 1 -0.000240352 -0.000557887 0.000595530 35 1 -0.000092045 0.000106134 -0.000099367 36 1 -0.000009067 0.000024408 -0.000048823 37 1 0.000010757 -0.000015995 -0.000009067 38 1 0.000005902 0.000000144 -0.000035614 39 1 -0.000042871 0.000019405 0.000016980 40 1 0.000052727 -0.000050823 0.000013750 41 1 0.000057328 -0.000016011 0.000036915 42 1 -0.000048364 0.000018266 0.000025477 43 1 0.000015863 0.000002058 -0.000023855 44 1 0.000214267 0.000140595 0.000014985 45 1 0.000108295 -0.000024035 -0.000084616 46 1 -0.000006583 -0.000000032 -0.000005804 47 1 -0.000036191 -0.000056060 -0.000003318 48 1 -0.000009008 0.000013365 0.000045122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001400296 RMS 0.000320142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001204713 RMS 0.000265378 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= -3.46D-05 DEPred=-7.86D-05 R= 4.40D-01 Trust test= 4.40D-01 RLast= 1.15D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00214 0.00264 0.00303 0.00502 0.00695 Eigenvalues --- 0.01069 0.01114 0.01248 0.01303 0.01482 Eigenvalues --- 0.01626 0.01640 0.01689 0.01715 0.01811 Eigenvalues --- 0.02035 0.02120 0.02128 0.02177 0.02183 Eigenvalues --- 0.02206 0.02213 0.02213 0.02222 0.02237 Eigenvalues --- 0.02243 0.02246 0.02260 0.02268 0.02273 Eigenvalues --- 0.02275 0.02288 0.02299 0.02303 0.02384 Eigenvalues --- 0.02479 0.02540 0.02574 0.04158 0.04360 Eigenvalues --- 0.04662 0.05105 0.05381 0.05555 0.05607 Eigenvalues --- 0.05816 0.06503 0.07275 0.09554 0.12754 Eigenvalues --- 0.15434 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16435 Eigenvalues --- 0.17231 0.17685 0.18631 0.21985 0.22105 Eigenvalues --- 0.22375 0.22865 0.23419 0.23524 0.23660 Eigenvalues --- 0.23807 0.24476 0.24514 0.24727 0.24992 Eigenvalues --- 0.24995 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26172 0.27432 0.28964 0.29099 Eigenvalues --- 0.30587 0.31116 0.32778 0.33707 0.34543 Eigenvalues --- 0.34655 0.34686 0.34713 0.34811 0.34878 Eigenvalues --- 0.35338 0.35472 0.35533 0.35539 0.35578 Eigenvalues --- 0.35621 0.35648 0.35840 0.35908 0.36017 Eigenvalues --- 0.36142 0.38382 0.40307 0.42160 0.42782 Eigenvalues --- 0.43318 0.43531 0.44606 0.46063 0.46142 Eigenvalues --- 0.46932 0.47086 0.47181 0.47221 0.47424 Eigenvalues --- 0.48243 0.48419 0.48601 0.49990 0.51815 Eigenvalues --- 0.52373 0.53214 0.54128 0.56080 0.59431 Eigenvalues --- 0.62628 0.64930 1.29920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.30006239D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.89231 0.10769 Iteration 1 RMS(Cart)= 0.03743707 RMS(Int)= 0.00023502 Iteration 2 RMS(Cart)= 0.00044358 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28404 -0.00039 0.00007 -0.00121 -0.00114 3.28291 R2 3.24915 0.00010 0.00010 -0.00054 -0.00044 3.24871 R3 2.56711 -0.00001 0.00010 -0.00071 -0.00061 2.56650 R4 2.53740 0.00043 -0.00029 0.00245 0.00216 2.53956 R5 2.65302 0.00027 -0.00026 0.00216 0.00190 2.65492 R6 1.84124 0.00080 -0.00013 0.00182 0.00170 1.84294 R7 2.55577 -0.00053 -0.00014 0.00036 0.00022 2.55599 R8 2.54318 0.00009 0.00028 -0.00181 -0.00153 2.54165 R9 2.73251 0.00031 -0.00031 0.00265 0.00234 2.73485 R10 2.48902 -0.00001 -0.00003 0.00017 0.00014 2.48916 R11 2.56717 0.00000 -0.00003 0.00022 0.00019 2.56736 R12 2.48838 -0.00034 -0.00037 0.00217 0.00181 2.49019 R13 2.45486 0.00054 -0.00005 0.00087 0.00082 2.45569 R14 2.61058 0.00010 -0.00006 0.00054 0.00048 2.61106 R15 2.18623 0.00002 -0.00004 0.00032 0.00027 2.18650 R16 2.04242 -0.00010 -0.00005 0.00018 0.00012 2.04254 R17 2.04189 -0.00006 0.00003 -0.00029 -0.00027 2.04162 R18 2.93359 0.00012 0.00002 0.00014 0.00016 2.93375 R19 2.06010 -0.00008 0.00009 -0.00078 -0.00069 2.05941 R20 2.05894 -0.00009 0.00005 -0.00048 -0.00043 2.05851 R21 2.95401 0.00084 0.00015 0.00102 0.00116 2.95517 R22 2.88365 -0.00056 -0.00012 -0.00039 -0.00051 2.88314 R23 2.90068 0.00003 -0.00000 0.00010 0.00010 2.90078 R24 2.84668 0.00079 0.00003 0.00138 0.00141 2.84809 R25 2.06387 0.00016 0.00007 -0.00023 -0.00015 2.06372 R26 2.06167 -0.00001 -0.00002 0.00015 0.00013 2.06180 R27 2.06367 0.00006 0.00005 -0.00022 -0.00017 2.06349 R28 2.06234 -0.00004 -0.00001 -0.00003 -0.00004 2.06230 R29 2.57683 -0.00023 -0.00001 -0.00025 -0.00026 2.57656 R30 2.03935 -0.00004 -0.00003 0.00012 0.00009 2.03944 R31 2.78482 0.00010 0.00000 0.00017 0.00017 2.78500 R32 2.71094 0.00008 0.00009 -0.00049 -0.00040 2.71054 R33 2.64295 -0.00006 -0.00011 0.00065 0.00054 2.64349 R34 2.64153 -0.00009 -0.00012 0.00073 0.00061 2.64214 R35 2.61432 0.00012 0.00001 0.00005 0.00007 2.61439 R36 2.04878 -0.00002 0.00004 -0.00029 -0.00025 2.04853 R37 2.64166 -0.00014 -0.00009 0.00045 0.00036 2.64202 R38 2.04808 -0.00004 0.00001 -0.00013 -0.00012 2.04796 R39 2.63995 -0.00009 -0.00008 0.00040 0.00032 2.64027 R40 2.61613 0.00014 0.00002 0.00002 0.00004 2.61617 R41 2.04823 -0.00005 -0.00000 -0.00008 -0.00008 2.04814 R42 2.04629 -0.00001 0.00001 -0.00006 -0.00005 2.04624 R43 2.63141 -0.00020 -0.00006 0.00012 0.00006 2.63147 R44 2.63147 -0.00008 -0.00001 -0.00005 -0.00006 2.63140 R45 2.61560 -0.00013 0.00002 -0.00032 -0.00030 2.61530 R46 2.04333 0.00006 0.00002 -0.00002 -0.00000 2.04333 R47 2.61435 -0.00004 0.00002 -0.00019 -0.00017 2.61418 R48 2.62460 0.00011 0.00002 0.00001 0.00004 2.62463 R49 2.04689 -0.00002 -0.00001 0.00001 -0.00000 2.04689 R50 2.61160 0.00001 -0.00002 0.00018 0.00016 2.61176 R51 2.04737 -0.00000 0.00001 -0.00008 -0.00007 2.04730 A1 1.56098 0.00030 -0.00005 0.00104 0.00100 1.56198 A2 1.87001 -0.00001 0.00043 -0.00302 -0.00259 1.86742 A3 1.90821 0.00047 0.00013 0.00025 0.00038 1.90859 A4 2.10533 -0.00014 -0.00036 0.00216 0.00180 2.10713 A5 2.26888 -0.00033 0.00022 -0.00229 -0.00207 2.26680 A6 1.79201 -0.00084 -0.00041 0.00052 0.00011 1.79212 A7 1.78951 -0.00073 -0.00026 -0.00012 -0.00038 1.78913 A8 1.96099 0.00046 0.00014 0.00039 0.00052 1.96151 A9 2.00587 0.00095 0.00047 -0.00060 -0.00013 2.00574 A10 2.12551 -0.00050 -0.00023 0.00015 -0.00008 2.12543 A11 2.15178 -0.00044 -0.00024 0.00044 0.00020 2.15198 A12 1.92917 0.00016 0.00007 -0.00005 0.00002 1.92919 A13 2.14496 0.00008 0.00007 -0.00008 -0.00001 2.14495 A14 2.20904 -0.00024 -0.00014 0.00012 -0.00003 2.20902 A15 1.96607 0.00051 0.00015 0.00043 0.00058 1.96665 A16 1.90492 -0.00028 0.00022 -0.00203 -0.00180 1.90312 A17 1.85304 -0.00021 -0.00035 0.00083 0.00048 1.85352 A18 1.92296 0.00008 -0.00008 0.00194 0.00186 1.92482 A19 1.91735 -0.00023 -0.00009 -0.00066 -0.00075 1.91660 A20 1.89724 0.00011 0.00015 -0.00062 -0.00047 1.89676 A21 1.91982 -0.00035 0.00015 -0.00105 -0.00090 1.91892 A22 1.92023 0.00101 0.00037 0.00316 0.00353 1.92376 A23 1.86829 -0.00045 -0.00042 -0.00029 -0.00070 1.86758 A24 1.91351 -0.00016 0.00018 -0.00085 -0.00067 1.91284 A25 1.91167 0.00069 -0.00000 0.00114 0.00114 1.91281 A26 1.92991 -0.00075 -0.00029 -0.00211 -0.00240 1.92751 A27 1.94448 -0.00023 -0.00005 0.00135 0.00129 1.94578 A28 1.92969 0.00120 0.00050 0.00361 0.00410 1.93379 A29 1.88501 -0.00040 -0.00024 -0.00184 -0.00208 1.88294 A30 1.90944 -0.00045 -0.00005 0.00081 0.00076 1.91020 A31 1.90404 0.00023 -0.00002 -0.00177 -0.00180 1.90225 A32 1.89009 -0.00035 -0.00016 -0.00237 -0.00253 1.88756 A33 1.92057 0.00001 -0.00017 0.00121 0.00104 1.92161 A34 1.92851 0.00004 0.00018 -0.00106 -0.00088 1.92763 A35 1.93303 -0.00005 -0.00005 0.00013 0.00009 1.93311 A36 1.89773 -0.00002 0.00007 -0.00055 -0.00047 1.89725 A37 1.89415 0.00001 -0.00010 0.00069 0.00059 1.89474 A38 1.88895 -0.00000 0.00006 -0.00044 -0.00038 1.88857 A39 1.98333 -0.00052 -0.00005 -0.00091 -0.00096 1.98237 A40 2.13532 -0.00033 -0.00022 0.00058 0.00035 2.13567 A41 2.16432 0.00085 0.00026 0.00022 0.00047 2.16480 A42 1.92812 0.00009 0.00006 -0.00032 -0.00026 1.92786 A43 2.11228 -0.00008 0.00007 -0.00072 -0.00065 2.11163 A44 2.24254 -0.00001 -0.00014 0.00104 0.00090 2.24344 A45 1.99129 -0.00033 -0.00010 -0.00020 -0.00030 1.99099 A46 2.08527 0.00022 0.00003 0.00037 0.00041 2.08567 A47 2.20654 0.00010 0.00007 -0.00017 -0.00010 2.20643 A48 2.11391 -0.00007 0.00009 -0.00077 -0.00068 2.11323 A49 2.09324 0.00014 0.00002 0.00019 0.00021 2.09345 A50 2.07603 -0.00007 -0.00011 0.00058 0.00047 2.07651 A51 2.10794 0.00003 0.00006 -0.00033 -0.00027 2.10767 A52 2.09681 -0.00002 -0.00012 0.00079 0.00067 2.09748 A53 2.07828 -0.00002 0.00006 -0.00044 -0.00038 2.07790 A54 2.09077 0.00001 0.00012 -0.00080 -0.00068 2.09009 A55 2.10111 -0.00001 0.00011 -0.00079 -0.00067 2.10044 A56 2.09127 -0.00001 -0.00023 0.00159 0.00136 2.09262 A57 2.09365 0.00003 0.00010 -0.00059 -0.00049 2.09315 A58 2.09658 -0.00003 0.00015 -0.00109 -0.00094 2.09564 A59 2.09295 -0.00001 -0.00025 0.00168 0.00143 2.09439 A60 2.09178 0.00000 0.00018 -0.00126 -0.00107 2.09071 A61 2.09121 0.00000 -0.00023 0.00162 0.00139 2.09260 A62 2.10019 -0.00000 0.00005 -0.00037 -0.00031 2.09987 A63 2.10683 0.00003 -0.00001 0.00013 0.00013 2.10696 A64 2.08177 0.00006 -0.00014 0.00123 0.00109 2.08286 A65 2.09456 -0.00009 0.00015 -0.00137 -0.00122 2.09334 A66 2.10519 -0.00018 -0.00017 0.00078 0.00061 2.10580 A67 2.13527 0.00001 0.00006 -0.00035 -0.00029 2.13498 A68 2.04255 0.00017 0.00011 -0.00034 -0.00023 2.04232 A69 2.09241 -0.00009 -0.00000 -0.00028 -0.00028 2.09212 A70 2.08862 0.00004 -0.00012 0.00099 0.00087 2.08949 A71 2.10215 0.00005 0.00013 -0.00071 -0.00058 2.10157 A72 2.07081 -0.00009 0.00011 -0.00098 -0.00087 2.06995 A73 2.07432 -0.00000 -0.00001 0.00007 0.00006 2.07438 A74 2.13805 0.00009 -0.00010 0.00090 0.00081 2.13886 A75 2.06337 -0.00005 0.00008 -0.00067 -0.00059 2.06278 A76 2.09577 0.00008 -0.00016 0.00139 0.00123 2.09699 A77 2.12405 -0.00003 0.00008 -0.00072 -0.00064 2.12341 A78 2.07872 -0.00003 -0.00001 0.00002 0.00001 2.07873 A79 2.12433 -0.00001 0.00010 -0.00080 -0.00070 2.12363 A80 2.08013 0.00005 -0.00009 0.00079 0.00069 2.08082 A81 2.07909 -0.00003 0.00008 -0.00061 -0.00053 2.07856 A82 2.05282 0.00012 0.00001 0.00025 0.00026 2.05307 A83 2.15127 -0.00009 -0.00009 0.00037 0.00029 2.15155 A84 3.14155 -0.00013 -0.00021 -0.00356 -0.00377 3.13777 A85 3.14142 0.00015 0.00034 0.00351 0.00385 3.14527 D1 -0.00255 0.00009 0.00014 0.00324 0.00338 0.00083 D2 3.11791 -0.00007 -0.00035 -0.00221 -0.00256 3.11535 D3 0.00819 -0.00006 -0.00008 -0.00220 -0.00229 0.00590 D4 -3.11116 -0.00003 0.00010 -0.00220 -0.00210 -3.11326 D5 1.19805 0.00012 -0.00269 0.02655 0.02386 1.22191 D6 -0.91168 -0.00010 -0.00325 0.02625 0.02300 -0.88868 D7 -3.00948 0.00050 -0.00286 0.02718 0.02432 -2.98516 D8 0.00355 -0.00003 0.00001 -0.00125 -0.00124 0.00231 D9 3.10688 0.00002 -0.00005 0.00162 0.00157 3.10845 D10 -0.00466 -0.00000 -0.00009 0.00103 0.00094 -0.00372 D11 -3.13951 0.00005 -0.00024 0.00314 0.00291 -3.13660 D12 -3.10327 -0.00007 0.00000 -0.00233 -0.00232 -3.10559 D13 0.04507 -0.00002 -0.00014 -0.00022 -0.00036 0.04471 D14 -1.58695 0.00013 -0.00023 0.00427 0.00404 -1.58291 D15 2.55444 -0.00012 -0.00039 0.00295 0.00256 2.55700 D16 0.51229 0.00000 -0.00049 0.00425 0.00376 0.51605 D17 1.50750 0.00022 -0.00032 0.00790 0.00758 1.51508 D18 -0.63429 -0.00003 -0.00048 0.00658 0.00610 -0.62819 D19 -2.67644 0.00009 -0.00057 0.00788 0.00730 -2.66914 D20 -0.00142 0.00005 0.00007 0.00111 0.00118 -0.00025 D21 3.13350 0.00001 -0.00000 0.00030 0.00030 3.13380 D22 -0.00125 -0.00005 -0.00012 -0.00052 -0.00064 -0.00189 D23 -3.13607 -0.00001 -0.00005 0.00030 0.00026 -3.13581 D24 0.00350 0.00003 0.00012 -0.00033 -0.00021 0.00329 D25 3.13804 -0.00002 0.00027 -0.00253 -0.00226 3.13578 D26 -0.00383 -0.00009 -0.00016 -0.00333 -0.00349 -0.00732 D27 -3.12389 0.00009 0.00035 0.00222 0.00257 -3.12132 D28 0.01050 0.00005 0.00009 0.00159 0.00168 0.01218 D29 3.13824 0.00004 -0.00003 0.00221 0.00219 3.14042 D30 0.90524 -0.00053 -0.00359 0.00531 0.00173 0.90696 D31 3.01900 0.00039 -0.00291 0.00802 0.00511 3.02411 D32 -1.14363 -0.00019 -0.00316 0.00560 0.00244 -1.14119 D33 3.03688 -0.00047 -0.00325 0.00441 0.00116 3.03804 D34 -1.13255 0.00045 -0.00258 0.00712 0.00454 -1.12801 D35 0.98802 -0.00013 -0.00283 0.00469 0.00187 0.98988 D36 -1.15659 -0.00043 -0.00318 0.00444 0.00126 -1.15533 D37 0.95717 0.00049 -0.00251 0.00715 0.00464 0.96181 D38 3.07773 -0.00009 -0.00276 0.00473 0.00197 3.07970 D39 -1.04399 0.00021 0.00127 0.02243 0.02369 -1.02030 D40 1.08329 0.00031 0.00153 0.02689 0.02842 1.11172 D41 -3.13478 0.00033 0.00148 0.02497 0.02645 -3.10833 D42 3.12568 0.00011 0.00073 0.02226 0.02299 -3.13452 D43 -1.03022 0.00021 0.00099 0.02672 0.02772 -1.00250 D44 1.03489 0.00023 0.00094 0.02480 0.02574 1.06063 D45 1.01612 -0.00017 0.00081 0.02273 0.02354 1.03966 D46 -3.13978 -0.00007 0.00107 0.02720 0.02827 -3.11151 D47 -1.07467 -0.00005 0.00102 0.02528 0.02629 -1.04838 D48 -0.01086 0.00009 -0.00142 -0.02084 -0.02226 -0.03312 D49 -3.13233 -0.00003 -0.00130 -0.02672 -0.02802 3.12284 D50 2.07006 -0.00020 -0.00149 -0.02162 -0.02311 2.04695 D51 -1.05141 -0.00032 -0.00137 -0.02750 -0.02887 -1.08028 D52 -2.10247 -0.00043 -0.00145 -0.02328 -0.02473 -2.12721 D53 1.05925 -0.00055 -0.00134 -0.02916 -0.03050 1.02875 D54 0.99604 0.00051 -0.00020 0.00541 0.00521 1.00124 D55 3.09192 0.00052 -0.00010 0.00483 0.00473 3.09665 D56 -1.09828 0.00052 0.00006 0.00368 0.00374 -1.09454 D57 -1.14293 -0.00055 -0.00077 -0.00062 -0.00139 -1.14432 D58 0.95295 -0.00054 -0.00067 -0.00120 -0.00187 0.95109 D59 3.04594 -0.00054 -0.00051 -0.00235 -0.00286 3.04308 D60 3.07553 0.00001 -0.00054 0.00282 0.00228 3.07781 D61 -1.11177 0.00002 -0.00044 0.00224 0.00180 -1.10997 D62 0.98121 0.00002 -0.00028 0.00109 0.00081 0.98202 D63 2.38979 -0.00002 -0.00138 0.00672 0.00534 2.39513 D64 -0.77516 -0.00022 -0.00193 0.00069 -0.00124 -0.77640 D65 -1.74562 0.00018 -0.00114 0.01137 0.01023 -1.73539 D66 1.37262 -0.00002 -0.00169 0.00533 0.00365 1.37627 D67 0.32778 -0.00001 -0.00128 0.00831 0.00703 0.33481 D68 -2.83716 -0.00021 -0.00183 0.00228 0.00045 -2.83672 D69 -0.01219 0.00002 0.00002 0.00088 0.00089 -0.01129 D70 -3.13879 0.00003 0.00015 0.00020 0.00034 -3.13845 D71 3.10505 -0.00001 -0.00018 0.00084 0.00066 3.10571 D72 -0.02155 -0.00001 -0.00005 0.00016 0.00011 -0.02144 D73 2.84307 0.00000 -0.00002 0.00011 0.00009 2.84315 D74 -0.30203 0.00000 -0.00009 0.00062 0.00053 -0.30150 D75 -0.31424 -0.00001 -0.00016 0.00082 0.00066 -0.31358 D76 2.82385 -0.00001 -0.00023 0.00134 0.00110 2.82495 D77 3.12597 0.00001 -0.00011 0.00101 0.00090 3.12688 D78 -0.03486 0.00001 -0.00026 0.00202 0.00176 -0.03310 D79 -0.01215 0.00001 -0.00003 0.00050 0.00046 -0.01168 D80 3.11021 0.00001 -0.00019 0.00151 0.00132 3.11152 D81 -3.12915 -0.00001 0.00012 -0.00110 -0.00098 -3.13012 D82 0.00599 -0.00001 0.00019 -0.00167 -0.00148 0.00451 D83 0.00902 -0.00001 0.00005 -0.00060 -0.00054 0.00847 D84 -3.13903 -0.00001 0.00012 -0.00117 -0.00105 -3.14008 D85 0.00664 -0.00000 -0.00002 0.00009 0.00007 0.00671 D86 3.13892 -0.00001 -0.00007 0.00027 0.00020 3.13912 D87 -3.11592 0.00000 0.00014 -0.00092 -0.00078 -3.11670 D88 0.01637 -0.00000 0.00009 -0.00075 -0.00065 0.01571 D89 3.14093 -0.00001 0.00005 -0.00075 -0.00070 3.14023 D90 0.00213 -0.00001 0.00006 -0.00060 -0.00054 0.00159 D91 0.00859 -0.00001 0.00010 -0.00091 -0.00082 0.00777 D92 -3.13020 -0.00000 0.00010 -0.00076 -0.00066 -3.13086 D93 3.13918 0.00001 -0.00004 0.00066 0.00062 3.13980 D94 0.00027 0.00001 -0.00011 0.00103 0.00092 0.00119 D95 -0.00522 0.00001 -0.00004 0.00050 0.00046 -0.00475 D96 3.13906 0.00000 -0.00011 0.00088 0.00076 3.13982 D97 -0.00044 -0.00000 -0.00002 0.00010 0.00008 -0.00035 D98 -3.13553 0.00000 -0.00008 0.00066 0.00058 -3.13494 D99 3.13846 0.00000 0.00006 -0.00028 -0.00022 3.13824 D100 0.00337 0.00001 -0.00000 0.00029 0.00028 0.00365 D101 -3.12425 -0.00001 0.00010 -0.00186 -0.00176 -3.12601 D102 0.01348 -0.00007 -0.00021 -0.00146 -0.00167 0.01181 D103 -0.00174 0.00010 -0.00001 0.00371 0.00371 0.00196 D104 3.13598 0.00004 -0.00032 0.00411 0.00379 3.13978 D105 -0.01401 -0.00013 -0.00020 -0.00141 -0.00160 -0.01561 D106 3.12271 0.00003 -0.00010 0.00258 0.00248 3.12518 D107 -3.13616 -0.00025 -0.00008 -0.00710 -0.00718 3.13985 D108 0.00056 -0.00008 0.00001 -0.00311 -0.00310 -0.00254 D109 -3.14045 -0.00004 0.00006 -0.00172 -0.00167 3.14107 D110 0.00176 -0.00005 0.00000 -0.00188 -0.00188 -0.00012 D111 0.00504 0.00002 0.00037 -0.00213 -0.00176 0.00328 D112 -3.13593 0.00000 0.00032 -0.00229 -0.00197 -3.13790 D113 -3.14145 -0.00004 -0.00006 -0.00097 -0.00102 3.14071 D114 -0.00104 0.00001 -0.00008 0.00076 0.00068 -0.00036 D115 -0.00048 -0.00002 -0.00000 -0.00081 -0.00081 -0.00130 D116 3.13993 0.00002 -0.00003 0.00092 0.00089 3.14082 D117 -0.00073 0.00005 0.00000 0.00149 0.00149 0.00077 D118 -3.14154 0.00008 0.00004 0.00227 0.00230 -3.13923 D119 -3.14112 -0.00000 0.00003 -0.00027 -0.00024 -3.14136 D120 0.00125 0.00003 0.00006 0.00051 0.00057 0.00182 D121 3.13747 0.00017 0.00008 0.00443 0.00451 -3.14120 D122 0.00069 0.00000 -0.00001 0.00050 0.00049 0.00118 D123 -0.00488 0.00014 0.00005 0.00367 0.00372 -0.00116 D124 3.14152 -0.00003 -0.00004 -0.00026 -0.00030 3.14122 Item Value Threshold Converged? Maximum Force 0.001205 0.000002 NO RMS Force 0.000265 0.000001 NO Maximum Displacement 0.177338 0.000006 NO RMS Displacement 0.037379 0.000004 NO Predicted change in Energy=-6.585673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978812 7.895141 6.637341 2 9 0 -2.032912 10.780480 2.848752 3 9 0 2.324629 9.495695 -0.100583 4 8 0 1.096447 8.393096 4.403499 5 7 0 1.156198 11.144081 5.103205 6 7 0 2.157987 10.847273 5.962140 7 7 0 2.768153 12.533572 4.593571 8 7 0 -0.484259 7.378768 6.483996 9 7 0 3.745774 4.317139 12.046635 10 6 0 3.097416 11.703993 5.617853 11 6 0 1.543304 12.148592 4.296924 12 6 0 -0.078199 10.388758 5.117389 13 6 0 -0.046274 9.171508 4.154346 14 6 0 -1.338528 8.313069 4.350975 15 6 0 -1.346983 7.089361 3.424275 16 6 0 -1.466899 7.859327 5.782451 17 6 0 -2.200011 7.217958 8.012242 18 6 0 -0.875846 7.015269 7.758227 19 6 0 2.970028 4.777804 11.322232 20 6 0 0.116878 6.448953 8.688682 21 6 0 -0.129781 6.398137 10.064700 22 6 0 0.799453 5.849314 10.930335 23 6 0 2.003232 5.346110 10.427965 24 6 0 2.264937 5.400359 9.056595 25 6 0 1.326762 5.948198 8.198507 26 6 0 0.053418 9.661826 2.713033 27 6 0 1.161430 9.346323 1.930812 28 6 0 1.243718 9.815111 0.631272 29 6 0 0.257732 10.598633 0.058886 30 6 0 -0.853847 10.919529 0.827295 31 6 0 -0.932853 10.449130 2.124460 32 1 0 4.050861 11.737828 6.125861 33 1 0 0.906717 12.562847 3.528569 34 1 0 0.965327 7.963142 5.268973 35 1 0 -2.198807 8.943192 4.115408 36 1 0 -2.755020 6.990851 8.909525 37 1 0 -1.049192 6.806093 10.468916 38 1 0 0.602409 5.815468 11.995469 39 1 0 3.199375 5.011272 8.669132 40 1 0 1.524418 5.985865 7.134545 41 1 0 1.954347 8.738786 2.344760 42 1 0 0.362465 10.945146 -0.962003 43 1 0 -1.660258 11.527490 0.435114 44 1 0 -0.903865 11.052085 4.860639 45 1 0 -0.212501 10.045224 6.142357 46 1 0 -0.459324 6.479787 3.600021 47 1 0 -2.233258 6.478340 3.607394 48 1 0 -1.355346 7.397086 2.377270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.855235 0.000000 3 F 8.722837 5.416402 0.000000 4 O 4.673943 4.231988 4.796970 0.000000 5 N 5.477909 3.922396 5.582278 2.839204 0.000000 6 N 5.963026 5.221234 6.213787 3.095030 1.352570 7 N 7.662875 5.400737 5.608966 4.469259 2.188335 8 N 2.552048 5.213920 7.465113 2.802848 4.333043 9 N 9.342516 12.639978 13.281266 9.058139 10.075925 10 C 7.243428 5.902632 6.178535 4.054697 2.084872 11 C 6.634676 4.093685 5.194844 3.783489 1.344984 12 C 4.116058 3.020110 5.813638 2.423241 1.447221 13 C 4.048970 2.870557 4.881670 1.404924 2.497462 14 C 2.844761 2.971019 5.885040 2.436856 3.847615 15 C 3.692688 3.798169 5.629903 2.937509 5.052275 16 C 1.737239 4.178528 7.187732 2.959250 4.258124 17 C 1.719145 6.275437 9.564434 5.026988 5.927992 18 C 2.540281 6.294328 8.840614 4.128262 5.312761 19 C 8.188693 11.526551 12.375611 8.028045 9.082717 20 C 3.985318 7.582118 9.560753 4.806459 5.998338 21 C 4.701573 8.654290 10.906511 6.126393 6.985281 22 C 6.073754 9.881835 11.717654 7.011321 7.881451 23 C 6.759227 10.162052 11.321337 6.811796 7.917512 24 C 6.290758 9.271166 10.031414 5.654480 7.060378 25 C 4.976524 7.953505 9.080495 4.520250 6.050388 26 C 5.264578 2.371198 3.619729 2.356960 3.020949 27 C 6.434201 3.619840 2.345616 2.650858 3.646373 28 C 7.588736 4.072525 1.343877 4.034045 4.666049 29 C 7.814100 3.614343 2.348183 4.944037 5.152661 30 C 6.886148 2.344316 3.604298 4.793302 4.730128 31 C 5.574487 1.358132 4.058453 3.679586 3.704054 32 H 8.027712 6.976264 6.839272 4.783547 3.126889 33 H 6.822703 3.504341 4.958694 4.264777 2.134155 34 H 4.175319 4.773290 5.747047 0.975242 3.190970 35 H 2.840241 2.237758 6.208165 3.353252 4.132277 36 H 2.455737 7.184407 10.642328 6.091335 6.858208 37 H 4.426107 8.650453 11.416258 6.626584 7.243806 38 H 6.771980 10.735860 12.760274 8.032823 8.729496 39 H 7.114413 9.723035 9.888536 5.835638 7.382531 40 H 4.916465 7.349214 8.081233 3.665588 5.555999 41 H 6.593485 4.507856 2.586450 2.256967 3.745866 42 H 8.844020 4.504087 2.587091 5.986677 6.120158 43 H 7.307542 2.553928 4.504940 5.759508 5.465392 44 H 4.174730 2.322974 6.120396 3.358637 2.076333 45 H 3.538409 3.834362 6.761162 2.732489 2.039770 46 H 4.192417 4.640748 5.526352 2.593598 5.159953 47 H 3.426917 4.373109 6.605139 3.922628 5.957768 48 H 4.586056 3.482635 4.907763 3.333006 5.270536 6 7 8 9 10 6 N 0.000000 7 N 2.255856 0.000000 8 N 4.391392 6.381528 0.000000 9 N 9.065583 11.136142 7.629529 0.000000 10 C 1.317205 1.358591 5.682092 9.814031 0.000000 11 C 2.200957 1.317750 5.625434 11.235682 2.087531 12 C 2.434002 3.602268 3.330546 9.975057 3.473447 13 C 3.306822 4.406517 2.972038 10.011630 4.293963 14 C 4.609085 5.893753 2.480418 10.051904 5.725464 15 C 5.731273 6.923947 3.192169 10.390692 6.771949 16 C 4.701054 6.418541 1.299493 8.885891 5.970052 17 C 6.030506 8.039013 2.303303 7.748770 7.343048 18 C 5.207142 7.331129 1.381716 6.857821 6.507852 19 C 8.138086 10.269740 6.488887 1.157045 8.973753 20 C 5.562857 7.798833 2.467097 5.384177 6.777097 21 C 6.469907 8.716354 3.729442 4.824784 7.638151 22 C 7.176919 9.418581 4.874124 3.503497 8.232883 23 C 7.087336 9.288964 5.086669 2.591395 8.047179 24 C 6.265458 8.429386 4.253288 3.508074 7.228677 25 C 5.449148 7.644628 2.875044 4.829085 6.551654 26 C 4.048604 4.376430 4.440901 11.371688 4.677002 27 C 4.415606 4.453134 5.225997 11.588848 4.785490 28 C 5.506306 5.041206 6.570848 12.915050 5.645357 29 C 6.206545 5.532592 7.224964 13.976041 6.339380 30 C 5.953402 5.468899 6.683700 13.806580 6.259177 31 C 4.943643 4.913131 5.351066 12.567435 5.479192 32 H 2.098300 2.150920 6.300554 9.498172 1.080867 33 H 3.229728 2.144769 6.127318 12.190545 3.146729 34 H 3.197051 4.959353 1.979665 8.182966 4.319894 35 H 5.100745 6.147370 3.316218 10.938134 6.158680 36 H 6.906281 8.936144 3.345150 7.697435 8.203647 37 H 6.850413 9.049630 4.065304 5.628125 8.044662 38 H 8.008742 10.227974 5.831046 3.482578 9.031820 39 H 6.516994 8.566280 4.893774 3.491117 7.356169 40 H 5.040757 7.132734 2.529462 5.643376 6.121410 41 H 4.191971 4.485514 4.992967 10.811408 4.562038 42 H 7.153827 6.258981 8.299331 14.986725 7.165913 43 H 6.752015 6.157580 7.428582 14.698359 7.037570 44 H 3.260397 3.968608 4.037896 10.891151 4.124149 45 H 2.508979 4.180301 2.701954 9.129041 3.739274 46 H 5.612919 6.931960 3.020943 9.680144 6.634333 47 H 6.626872 7.915333 3.484911 10.566002 7.730813 48 H 6.090862 6.949729 4.198133 11.357998 6.991274 11 12 13 14 15 11 C 0.000000 12 C 2.529714 0.000000 13 C 3.377886 1.552472 0.000000 14 C 4.797824 2.546430 1.563810 0.000000 15 C 5.891613 3.919499 2.561286 1.535027 0.000000 16 C 5.446642 2.961219 2.527988 1.507145 2.483592 17 C 7.219914 4.789179 4.830974 3.917436 4.668366 18 C 6.647098 4.357831 4.280831 3.675287 4.360115 19 C 10.281975 8.903626 8.932037 8.925255 9.292880 20 C 7.335402 5.321114 5.291420 4.940531 5.501545 21 C 8.314697 6.356382 6.529230 6.146112 6.786356 22 C 9.178037 7.427460 7.593830 7.343639 7.904799 23 C 9.169239 7.613334 7.628396 7.543210 7.957043 24 C 8.289383 6.774345 6.602674 6.603916 6.900850 25 C 7.328993 5.584423 5.350719 5.244034 5.589675 26 C 3.303404 2.515290 1.525691 2.537619 3.014061 27 C 3.687414 3.574580 2.536378 3.629682 3.690047 28 C 4.355674 4.711877 3.806620 4.770777 4.684263 29 C 4.692125 5.073988 4.347632 5.117995 5.120151 30 C 4.392636 4.391840 3.844089 4.409633 4.653781 31 C 3.706633 3.113151 2.557104 3.112024 3.626165 32 H 3.130747 4.459388 5.221052 6.627572 7.618631 33 H 1.080380 2.867241 3.577844 4.876278 5.920228 34 H 4.335543 2.644908 1.930253 2.504580 3.084345 35 H 4.930611 2.755105 2.164958 1.092074 2.154057 36 H 8.145795 5.752516 5.891036 4.953292 5.663943 37 H 8.564859 6.512845 6.817244 6.307448 7.056620 38 H 10.013058 8.287713 8.553771 8.273061 8.881909 39 H 8.532299 7.230126 6.944429 7.081025 7.245437 40 H 6.784663 5.101251 4.636483 4.621753 4.819622 41 H 3.950529 3.813283 2.732094 3.879325 3.845093 42 H 5.522588 6.120683 5.430460 6.168382 6.085124 43 H 5.055903 5.071817 4.689167 5.076414 5.360058 44 H 2.740208 1.089793 2.184235 2.819734 4.238241 45 H 3.303427 1.089317 2.177889 2.734474 4.172787 46 H 6.052400 4.210430 2.779073 2.167454 1.091058 47 H 6.847600 4.713357 3.512152 2.172484 1.091953 48 H 5.887619 4.253171 2.832003 2.175964 1.091322 16 17 18 19 20 16 C 0.000000 17 C 2.433264 0.000000 18 C 2.228333 1.363459 0.000000 19 C 7.737653 6.606034 5.700800 0.000000 20 C 3.597733 2.533163 1.473757 4.227149 0.000000 21 C 4.718116 3.028291 2.501456 3.716945 1.398874 22 C 5.973040 4.402867 3.772048 2.452165 2.418777 23 C 6.319720 5.196805 4.266459 1.434357 2.792794 24 C 5.540140 4.932556 3.762740 2.453128 2.418485 25 C 4.158640 3.753014 2.486758 3.718575 1.398158 26 C 3.870619 6.255562 5.772502 10.318846 6.784907 27 C 4.894323 7.267257 6.598717 10.599111 7.426618 28 C 6.140618 8.548872 7.945135 11.943669 8.804695 29 C 6.575512 8.984728 8.567692 12.965398 9.576694 30 C 5.856129 8.193733 7.954970 12.747019 9.095591 31 C 4.513667 6.834629 6.598029 11.488926 7.758374 32 H 6.753250 7.941100 7.017095 8.752851 7.072233 33 H 5.730370 7.636945 7.200219 11.207378 8.039298 34 H 2.488004 4.254432 3.238019 7.127913 3.834977 35 H 2.118841 4.261661 4.328655 9.798246 5.700743 36 H 3.491718 1.079226 2.203947 6.595067 2.930908 37 H 4.821486 2.743950 2.724268 4.582165 2.157892 38 H 6.860101 5.068198 4.645318 2.671258 3.401747 39 H 6.182108 5.869782 4.631757 2.673208 3.401338 40 H 3.779682 4.019922 2.685128 4.591941 2.147315 41 H 4.929107 7.189713 6.347136 9.864886 6.990349 42 H 7.639144 10.049642 9.644676 13.990637 10.649498 43 H 6.487436 8.733629 8.637328 13.620835 9.852469 44 H 3.370526 5.129632 4.969173 9.804378 6.073274 45 H 2.545818 3.929390 3.497383 8.043961 4.418759 46 H 2.771524 4.800269 4.213183 8.619150 5.121273 47 H 2.687993 4.466635 4.400031 9.459637 5.598526 48 H 3.438222 5.700742 5.415755 10.275302 6.549834 21 22 23 24 25 21 C 0.000000 22 C 1.383476 0.000000 23 C 2.405923 1.398097 0.000000 24 C 2.783256 2.420766 1.397171 0.000000 25 C 2.409696 2.784011 2.406367 1.384419 0.000000 26 C 8.045635 9.089327 9.052477 7.955608 6.745581 27 C 8.747523 9.661859 9.429312 8.219802 7.131521 28 C 10.126786 11.045163 10.794630 9.566557 8.498410 29 C 10.858667 11.875938 11.753874 10.583463 9.435190 30 C 10.310039 11.424180 11.462930 10.387947 9.154450 31 C 8.950022 10.084772 10.178880 9.152620 7.890393 32 H 7.842482 8.266150 7.972135 7.207097 6.725801 33 H 9.044279 9.993456 10.044167 9.149048 8.107919 34 H 5.162122 6.045396 5.877185 4.754254 3.573906 35 H 6.793545 8.062560 8.393122 7.542679 6.170197 36 H 2.928758 4.245121 5.258497 5.267947 4.272425 37 H 1.084037 2.132094 3.383862 3.867065 3.396453 38 H 2.145571 1.083735 2.153990 3.401955 3.867716 39 H 3.867077 3.402202 2.153222 1.083831 2.146159 40 H 3.390007 3.866813 3.388976 2.141369 1.082821 41 H 8.331849 9.132082 8.766461 7.502685 6.515182 42 H 11.937579 12.945508 12.797370 11.607600 10.479232 43 H 11.017330 12.183658 12.308033 11.281792 10.016041 44 H 7.024292 8.173819 8.485545 7.719415 6.493591 45 H 5.356572 6.446274 6.734804 6.017081 4.835567 46 H 6.473588 7.464283 7.346443 6.193623 4.961730 47 H 6.791749 7.951004 8.108635 7.147698 5.833790 48 H 7.848343 8.955092 8.961039 7.855364 6.571132 26 27 28 29 30 26 C 0.000000 27 C 1.392516 0.000000 28 C 2.402924 1.383958 0.000000 29 C 2.822029 2.426738 1.383365 0.000000 30 C 2.441507 2.784612 2.378643 1.388897 0.000000 31 C 1.392478 2.374805 2.714599 2.388815 1.382083 32 H 5.651259 5.627303 6.462770 7.245259 7.266400 33 H 3.131955 3.600518 4.007238 4.039557 3.618972 34 H 3.201552 3.618696 5.001556 5.881455 5.637208 35 H 2.748746 4.028171 4.974980 5.022991 4.065281 36 H 7.308758 8.342018 9.617476 10.021307 9.185392 37 H 8.338146 9.178171 10.539965 11.156170 10.484244 38 H 10.062777 10.680672 12.064552 12.863883 12.365283 39 H 8.185342 8.267457 9.566017 10.677463 10.622171 40 H 5.935175 6.205101 7.552118 8.540906 8.353358 41 H 2.145032 1.081283 2.144648 3.400405 3.865785 42 H 3.904909 3.400435 2.142921 1.083169 2.163714 43 H 3.406803 3.867367 3.376951 2.164026 1.083384 44 H 2.731561 3.969755 4.902017 4.961025 4.035832 45 H 3.460920 4.484781 5.704874 6.126663 5.424538 46 H 3.342906 3.691901 4.778934 5.478932 5.249283 47 H 4.020367 4.749754 5.663984 5.981117 5.418108 48 H 2.688196 3.214500 3.956070 4.269289 3.880919 31 32 33 34 35 31 C 0.000000 32 H 6.519920 0.000000 33 H 3.134221 4.160796 0.000000 34 H 4.435221 4.950054 4.918305 0.000000 35 H 2.798993 7.135142 4.805263 3.507557 0.000000 36 H 7.830524 8.752291 8.567972 5.295277 5.206206 37 H 9.105778 8.318334 9.226820 5.695301 6.801167 38 H 11.012024 9.023219 10.830887 7.070358 8.928877 39 H 9.459300 7.241535 9.418491 5.026489 8.083117 40 H 7.145619 6.362817 7.526042 2.775350 5.632351 41 H 3.362995 5.261782 4.137920 3.182892 4.519476 42 H 3.383804 8.029347 4.803999 6.934036 6.028933 43 H 2.132104 8.065093 4.150998 6.554729 4.529149 44 H 2.801977 5.159490 2.708324 3.633481 2.584506 45 H 4.101895 4.587095 3.797757 2.546595 3.044406 46 H 4.261126 7.373509 6.234966 2.648655 3.059378 47 H 4.433658 8.572925 6.847400 3.898259 2.516895 48 H 3.091502 7.881691 5.755650 3.750718 2.474468 36 37 38 39 40 36 H 0.000000 37 H 2.318552 0.000000 38 H 4.709236 2.457537 0.000000 39 H 6.279438 4.950851 4.295984 0.000000 40 H 4.740690 4.291185 4.950527 2.471897 0.000000 41 H 8.266170 8.874596 10.173972 7.445948 5.541250 42 H 11.081617 12.238890 13.937979 11.662663 9.565495 43 H 9.674464 11.105952 13.091550 11.570488 9.259274 44 H 6.026100 7.035789 8.977573 8.236056 6.060841 45 H 4.842605 5.469107 7.267313 6.585300 4.525453 46 H 5.807086 6.901894 8.488354 6.421721 4.083142 47 H 5.352336 6.970646 8.879201 7.568816 5.177205 48 H 6.692867 8.118973 9.942036 8.125584 5.737268 41 42 43 44 45 41 H 0.000000 42 H 4.282149 0.000000 43 H 4.948635 2.526355 0.000000 44 H 4.455377 5.959714 4.514800 0.000000 45 H 4.563305 7.184175 6.071716 1.770467 0.000000 46 H 3.536179 6.436368 6.077680 4.763684 4.385970 47 H 4.923403 6.897067 5.990460 4.925145 4.819975 48 H 3.571454 5.166271 4.574405 4.441844 4.742848 46 47 48 46 H 0.000000 47 H 1.773950 0.000000 48 H 1.771839 1.768623 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2323810 0.0726106 0.0651760 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.1422569263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-40267.chk" B after Tr= 0.018365 0.002349 -0.002782 Rot= 1.000000 -0.000009 0.000365 -0.000384 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1458 576. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1109 585. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76639407 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000084903 0.000278320 -0.000151943 2 9 0.000043945 0.000672885 0.000114331 3 9 -0.000387787 0.000087466 0.000206326 4 8 -0.000415396 -0.000313198 0.000510802 5 7 0.000574811 -0.000337887 0.000694088 6 7 -0.000271370 -0.000835176 0.000600004 7 7 -0.000349119 0.000362245 -0.000470025 8 7 -0.000035770 -0.000219243 -0.000521910 9 7 -0.000127366 0.000158767 -0.000259364 10 6 -0.001481976 0.000086420 -0.000848936 11 6 0.001044701 0.000491661 0.000262946 12 6 0.000802346 0.000139324 -0.000205394 13 6 -0.000444411 -0.000081693 0.000085775 14 6 -0.000041228 0.000033649 0.000337529 15 6 0.000069977 0.000014250 0.000131894 16 6 -0.000126630 -0.000409452 0.000102614 17 6 -0.000001417 -0.000013427 -0.000162659 18 6 0.000405749 -0.000106183 -0.000054524 19 6 0.000219406 -0.000307712 0.000532521 20 6 0.000177889 -0.000035056 -0.000000658 21 6 0.000193240 -0.000121830 -0.000373722 22 6 0.000223590 -0.000058851 -0.000345009 23 6 0.000083065 0.000036835 -0.000022537 24 6 -0.000369890 0.000100536 0.000286317 25 6 -0.000356444 0.000118515 0.000134705 26 6 -0.000208058 -0.000602616 -0.000187064 27 6 -0.000001668 0.000073380 0.000203175 28 6 0.000359934 -0.000011152 -0.000193820 29 6 0.000115289 -0.000075511 -0.000048758 30 6 -0.000006569 -0.000028078 0.000086665 31 6 0.000024768 -0.000014125 -0.000058094 32 1 -0.000139352 -0.000027006 -0.000068153 33 1 0.000125192 0.000084177 -0.000152389 34 1 0.000217445 0.000677338 0.000131059 35 1 0.000169312 -0.000168410 0.000126474 36 1 0.000053056 -0.000003104 -0.000061184 37 1 -0.000058842 0.000072077 -0.000049316 38 1 0.000146042 -0.000056425 0.000014464 39 1 0.000003241 0.000007541 0.000134711 40 1 -0.000079202 0.000067150 0.000016637 41 1 0.000032937 -0.000024299 0.000066798 42 1 0.000048785 -0.000021895 0.000041268 43 1 -0.000043895 -0.000002461 0.000040821 44 1 -0.000287219 0.000279118 -0.000391868 45 1 0.000201158 0.000043145 -0.000079041 46 1 -0.000057411 0.000011733 -0.000130590 47 1 -0.000089118 -0.000077877 -0.000015357 48 1 0.000129164 0.000056132 -0.000009607 ------------------------------------------------------------------- Cartesian Forces: Max 0.001481976 RMS 0.000301986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001276960 RMS 0.000289690 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= 5.57D-05 DEPred=-6.59D-05 R=-8.46D-01 Trust test=-8.46D-01 RLast= 1.14D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00211 0.00299 0.00314 0.00628 0.00782 Eigenvalues --- 0.01087 0.01114 0.01230 0.01431 0.01566 Eigenvalues --- 0.01628 0.01677 0.01711 0.01756 0.01811 Eigenvalues --- 0.02037 0.02119 0.02128 0.02177 0.02183 Eigenvalues --- 0.02212 0.02213 0.02215 0.02223 0.02237 Eigenvalues --- 0.02243 0.02245 0.02263 0.02268 0.02273 Eigenvalues --- 0.02282 0.02297 0.02301 0.02383 0.02478 Eigenvalues --- 0.02538 0.02570 0.02617 0.04159 0.04424 Eigenvalues --- 0.04823 0.05369 0.05392 0.05543 0.05609 Eigenvalues --- 0.05835 0.06484 0.07282 0.09548 0.12634 Eigenvalues --- 0.14844 0.15996 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16058 0.16533 Eigenvalues --- 0.17446 0.17745 0.19331 0.21936 0.22076 Eigenvalues --- 0.22332 0.22668 0.23291 0.23516 0.23670 Eigenvalues --- 0.23735 0.24380 0.24628 0.24849 0.24993 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26119 0.27234 0.27664 0.28960 0.29086 Eigenvalues --- 0.30580 0.31454 0.32858 0.33698 0.34557 Eigenvalues --- 0.34648 0.34705 0.34720 0.34866 0.34927 Eigenvalues --- 0.35336 0.35468 0.35533 0.35538 0.35578 Eigenvalues --- 0.35622 0.35647 0.35840 0.35911 0.36020 Eigenvalues --- 0.36147 0.38061 0.40334 0.42148 0.42788 Eigenvalues --- 0.43311 0.43445 0.44202 0.46062 0.46329 Eigenvalues --- 0.46875 0.47088 0.47184 0.47243 0.47432 Eigenvalues --- 0.48246 0.48455 0.48620 0.50049 0.51654 Eigenvalues --- 0.52214 0.53214 0.54072 0.55750 0.59726 Eigenvalues --- 0.62800 0.64978 1.29904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.01651811D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35248 0.34420 0.30332 Iteration 1 RMS(Cart)= 0.05546700 RMS(Int)= 0.00029975 Iteration 2 RMS(Cart)= 0.00085810 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28291 -0.00025 0.00093 -0.00185 -0.00092 3.28199 R2 3.24871 0.00020 0.00056 -0.00062 -0.00006 3.24865 R3 2.56650 0.00019 0.00068 -0.00093 -0.00025 2.56625 R4 2.53956 -0.00045 -0.00221 0.00325 0.00104 2.54060 R5 2.65492 -0.00025 -0.00196 0.00291 0.00095 2.65588 R6 1.84294 -0.00021 -0.00145 0.00235 0.00090 1.84384 R7 2.55599 -0.00080 -0.00054 0.00023 -0.00031 2.55568 R8 2.54165 0.00068 0.00178 -0.00229 -0.00051 2.54114 R9 2.73485 -0.00051 -0.00240 0.00338 0.00099 2.73584 R10 2.48916 -0.00003 -0.00016 0.00023 0.00006 2.48922 R11 2.56736 -0.00006 -0.00021 0.00027 0.00005 2.56742 R12 2.49019 -0.00128 -0.00220 0.00263 0.00044 2.49062 R13 2.45569 -0.00018 -0.00067 0.00108 0.00041 2.45609 R14 2.61106 -0.00027 -0.00048 0.00059 0.00012 2.61118 R15 2.18650 -0.00031 -0.00030 0.00039 0.00009 2.18659 R16 2.04254 -0.00016 -0.00023 0.00017 -0.00006 2.04248 R17 2.04162 0.00007 0.00025 -0.00035 -0.00010 2.04152 R18 2.93375 -0.00019 -0.00005 -0.00006 -0.00010 2.93364 R19 2.05941 0.00048 0.00070 -0.00070 0.00001 2.05942 R20 2.05851 -0.00011 0.00041 -0.00076 -0.00035 2.05816 R21 2.95517 -0.00007 -0.00034 0.00100 0.00066 2.95583 R22 2.88314 -0.00024 -0.00000 -0.00057 -0.00057 2.88257 R23 2.90078 0.00001 -0.00007 0.00014 0.00007 2.90085 R24 2.84809 -0.00062 -0.00083 0.00112 0.00029 2.84838 R25 2.06372 -0.00026 0.00031 -0.00061 -0.00030 2.06342 R26 2.06180 -0.00007 -0.00015 0.00016 0.00001 2.06181 R27 2.06349 0.00011 0.00025 -0.00025 -0.00000 2.06349 R28 2.06230 0.00002 0.00001 -0.00001 -0.00000 2.06229 R29 2.57656 0.00021 0.00014 -0.00018 -0.00004 2.57653 R30 2.03944 -0.00008 -0.00014 0.00012 -0.00001 2.03943 R31 2.78500 0.00009 -0.00011 0.00029 0.00018 2.78518 R32 2.71054 0.00029 0.00051 -0.00052 -0.00001 2.71053 R33 2.64349 -0.00033 -0.00065 0.00075 0.00010 2.64359 R34 2.64214 -0.00049 -0.00074 0.00077 0.00004 2.64217 R35 2.61439 0.00018 -0.00000 0.00016 0.00015 2.61454 R36 2.04853 0.00006 0.00026 -0.00036 -0.00010 2.04844 R37 2.64202 -0.00041 -0.00050 0.00043 -0.00006 2.64196 R38 2.04796 -0.00001 0.00010 -0.00018 -0.00008 2.04788 R39 2.64027 -0.00028 -0.00042 0.00042 0.00000 2.64027 R40 2.61617 0.00020 0.00004 0.00011 0.00016 2.61633 R41 2.04814 -0.00005 0.00005 -0.00014 -0.00009 2.04805 R42 2.04624 -0.00003 0.00005 -0.00011 -0.00006 2.04618 R43 2.63147 -0.00015 -0.00021 0.00014 -0.00007 2.63141 R44 2.63140 0.00023 0.00001 0.00010 0.00011 2.63151 R45 2.61530 -0.00008 0.00026 -0.00049 -0.00024 2.61506 R46 2.04333 0.00006 0.00006 -0.00000 0.00005 2.04338 R47 2.61418 -0.00013 0.00016 -0.00035 -0.00018 2.61400 R48 2.62463 0.00012 0.00004 0.00006 0.00010 2.62474 R49 2.04689 -0.00004 -0.00002 -0.00002 -0.00004 2.04686 R50 2.61176 -0.00006 -0.00016 0.00023 0.00006 2.61182 R51 2.04730 0.00002 0.00008 -0.00010 -0.00003 2.04727 A1 1.56198 -0.00042 -0.00078 0.00091 0.00012 1.56210 A2 1.86742 -0.00022 0.00290 -0.00481 -0.00191 1.86551 A3 1.90859 0.00050 0.00013 0.00077 0.00089 1.90948 A4 2.10713 -0.00032 -0.00217 0.00282 0.00065 2.10777 A5 2.26680 -0.00018 0.00197 -0.00342 -0.00146 2.26535 A6 1.79212 -0.00114 -0.00122 -0.00014 -0.00136 1.79076 A7 1.78913 -0.00071 -0.00050 -0.00077 -0.00126 1.78786 A8 1.96151 -0.00006 0.00005 0.00019 0.00024 1.96175 A9 2.00574 0.00119 0.00141 0.00011 0.00152 2.00726 A10 2.12543 -0.00062 -0.00060 -0.00029 -0.00089 2.12455 A11 2.15198 -0.00057 -0.00081 0.00017 -0.00064 2.15135 A12 1.92919 0.00016 0.00018 0.00003 0.00021 1.92940 A13 2.14495 0.00011 0.00021 0.00005 0.00026 2.14521 A14 2.20902 -0.00027 -0.00038 -0.00010 -0.00048 2.20853 A15 1.96665 0.00044 0.00004 0.00083 0.00087 1.96753 A16 1.90312 -0.00012 0.00180 -0.00320 -0.00140 1.90171 A17 1.85352 -0.00021 -0.00129 0.00124 -0.00005 1.85348 A18 1.92482 -0.00026 -0.00143 0.00196 0.00053 1.92535 A19 1.91660 -0.00002 0.00022 -0.00051 -0.00029 1.91631 A20 1.89676 0.00019 0.00072 -0.00042 0.00029 1.89706 A21 1.91892 -0.00014 0.00100 -0.00208 -0.00109 1.91784 A22 1.92376 -0.00044 -0.00123 0.00267 0.00144 1.92520 A23 1.86758 0.00029 -0.00072 0.00026 -0.00047 1.86712 A24 1.91284 0.00075 0.00093 0.00032 0.00125 1.91409 A25 1.91281 -0.00057 -0.00075 0.00053 -0.00021 1.91260 A26 1.92751 0.00009 0.00074 -0.00173 -0.00099 1.92652 A27 1.94578 0.00009 -0.00097 0.00107 0.00011 1.94588 A28 1.93379 0.00003 -0.00126 0.00344 0.00218 1.93597 A29 1.88294 -0.00004 0.00068 -0.00148 -0.00081 1.88213 A30 1.91020 -0.00044 -0.00062 -0.00036 -0.00098 1.90922 A31 1.90225 -0.00003 0.00109 -0.00231 -0.00122 1.90103 A32 1.88756 0.00042 0.00119 -0.00051 0.00068 1.88824 A33 1.92161 0.00014 -0.00115 0.00201 0.00085 1.92247 A34 1.92763 0.00007 0.00108 -0.00137 -0.00028 1.92735 A35 1.93311 -0.00013 -0.00019 -0.00007 -0.00027 1.93285 A36 1.89725 -0.00005 0.00052 -0.00073 -0.00022 1.89704 A37 1.89474 -0.00008 -0.00066 0.00067 0.00001 1.89475 A38 1.88857 0.00004 0.00042 -0.00053 -0.00011 1.88847 A39 1.98237 0.00046 0.00048 -0.00058 -0.00010 1.98227 A40 2.13567 0.00066 -0.00086 0.00181 0.00094 2.13661 A41 2.16480 -0.00113 0.00043 -0.00146 -0.00103 2.16377 A42 1.92786 0.00028 0.00034 -0.00010 0.00025 1.92810 A43 2.11163 -0.00012 0.00063 -0.00117 -0.00054 2.11109 A44 2.24344 -0.00016 -0.00098 0.00127 0.00029 2.24373 A45 1.99099 -0.00027 -0.00009 -0.00043 -0.00052 1.99047 A46 2.08567 0.00021 -0.00017 0.00068 0.00050 2.08617 A47 2.20643 0.00006 0.00025 -0.00023 0.00002 2.20645 A48 2.11323 0.00006 0.00068 -0.00101 -0.00032 2.11290 A49 2.09345 0.00016 -0.00007 0.00041 0.00033 2.09378 A50 2.07651 -0.00022 -0.00061 0.00060 -0.00001 2.07650 A51 2.10767 0.00014 0.00035 -0.00033 0.00002 2.10769 A52 2.09748 -0.00016 -0.00078 0.00092 0.00014 2.09762 A53 2.07790 0.00001 0.00041 -0.00057 -0.00016 2.07774 A54 2.09009 0.00016 0.00078 -0.00098 -0.00020 2.08989 A55 2.10044 0.00008 0.00076 -0.00095 -0.00019 2.10025 A56 2.09262 -0.00024 -0.00154 0.00193 0.00039 2.09302 A57 2.09315 0.00012 0.00060 -0.00074 -0.00014 2.09302 A58 2.09564 0.00026 0.00103 -0.00126 -0.00023 2.09541 A59 2.09439 -0.00037 -0.00163 0.00200 0.00037 2.09476 A60 2.09071 0.00025 0.00121 -0.00151 -0.00030 2.09041 A61 2.09260 -0.00025 -0.00156 0.00197 0.00041 2.09301 A62 2.09987 0.00000 0.00035 -0.00046 -0.00011 2.09976 A63 2.10696 0.00004 -0.00010 0.00022 0.00012 2.10708 A64 2.08286 -0.00012 -0.00111 0.00155 0.00044 2.08330 A65 2.09334 0.00008 0.00121 -0.00177 -0.00055 2.09279 A66 2.10580 -0.00073 -0.00088 0.00032 -0.00056 2.10524 A67 2.13498 0.00064 0.00036 0.00021 0.00057 2.13555 A68 2.04232 0.00009 0.00046 -0.00049 -0.00002 2.04230 A69 2.09212 0.00004 0.00017 -0.00030 -0.00013 2.09200 A70 2.08949 -0.00006 -0.00091 0.00132 0.00041 2.08989 A71 2.10157 0.00002 0.00074 -0.00101 -0.00028 2.10129 A72 2.06995 0.00005 0.00087 -0.00131 -0.00044 2.06950 A73 2.07438 -0.00003 -0.00007 0.00008 0.00001 2.07439 A74 2.13886 -0.00002 -0.00080 0.00123 0.00043 2.13929 A75 2.06278 0.00002 0.00062 -0.00095 -0.00033 2.06245 A76 2.09699 -0.00006 -0.00126 0.00188 0.00062 2.09761 A77 2.12341 0.00004 0.00064 -0.00093 -0.00029 2.12312 A78 2.07873 0.00006 -0.00003 0.00013 0.00010 2.07883 A79 2.12363 0.00003 0.00074 -0.00109 -0.00035 2.12328 A80 2.08082 -0.00009 -0.00072 0.00096 0.00025 2.08107 A81 2.07856 0.00040 0.00056 -0.00041 0.00015 2.07871 A82 2.05307 -0.00021 -0.00014 0.00003 -0.00011 2.05297 A83 2.15155 -0.00019 -0.00043 0.00038 -0.00005 2.15151 A84 3.13777 0.00020 0.00185 -0.00050 0.00135 3.13912 A85 3.14527 -0.00010 -0.00154 0.00206 0.00052 3.14579 D1 0.00083 -0.00001 -0.00179 0.00400 0.00221 0.00304 D2 3.11535 -0.00016 0.00067 -0.00508 -0.00441 3.11095 D3 0.00590 0.00002 0.00125 -0.00248 -0.00123 0.00467 D4 -3.11326 0.00001 0.00164 -0.00286 -0.00122 -3.11448 D5 1.22191 -0.00002 -0.02304 0.03063 0.00759 1.22950 D6 -0.88868 -0.00058 -0.02405 0.02986 0.00581 -0.88286 D7 -2.98516 -0.00061 -0.02381 0.03028 0.00647 -2.97869 D8 0.00231 0.00003 0.00084 -0.00126 -0.00043 0.00189 D9 3.10845 0.00006 -0.00117 0.00302 0.00185 3.11030 D10 -0.00372 -0.00004 -0.00087 0.00107 0.00021 -0.00351 D11 -3.13660 -0.00005 -0.00255 0.00382 0.00128 -3.13533 D12 -3.10559 -0.00006 0.00151 -0.00391 -0.00240 -3.10800 D13 0.04471 -0.00008 -0.00017 -0.00116 -0.00134 0.04337 D14 -1.58291 -0.00009 -0.00326 0.00513 0.00187 -1.58105 D15 2.55700 0.00004 -0.00275 0.00436 0.00161 2.55861 D16 0.51605 0.00000 -0.00380 0.00579 0.00199 0.51804 D17 1.51508 -0.00004 -0.00580 0.01054 0.00473 1.51981 D18 -0.62819 0.00009 -0.00529 0.00977 0.00447 -0.62371 D19 -2.66914 0.00005 -0.00635 0.01120 0.00485 -2.66428 D20 -0.00025 -0.00002 -0.00058 0.00110 0.00052 0.00027 D21 3.13380 0.00000 -0.00021 0.00043 0.00022 3.13403 D22 -0.00189 -0.00000 0.00008 -0.00048 -0.00040 -0.00229 D23 -3.13581 -0.00002 -0.00030 0.00020 -0.00010 -3.13591 D24 0.00329 0.00002 0.00047 -0.00038 0.00009 0.00339 D25 3.13578 0.00003 0.00223 -0.00325 -0.00101 3.13477 D26 -0.00732 0.00000 0.00181 -0.00436 -0.00255 -0.00987 D27 -3.12132 0.00012 -0.00068 0.00483 0.00415 -3.11717 D28 0.01218 0.00001 -0.00083 0.00241 0.00158 0.01376 D29 3.14042 -0.00000 -0.00149 0.00303 0.00154 -3.14123 D30 0.90696 0.00004 -0.01122 0.01133 0.00012 0.90708 D31 3.02411 -0.00011 -0.01151 0.01352 0.00201 3.02612 D32 -1.14119 0.00011 -0.01048 0.01192 0.00144 -1.13974 D33 3.03804 -0.00000 -0.00991 0.00921 -0.00070 3.03733 D34 -1.12801 -0.00015 -0.01020 0.01140 0.00119 -1.12682 D35 0.98988 0.00007 -0.00917 0.00980 0.00063 0.99051 D36 -1.15533 0.00005 -0.00978 0.00959 -0.00019 -1.15552 D37 0.96181 -0.00010 -0.01007 0.01178 0.00171 0.96352 D38 3.07970 0.00012 -0.00904 0.01018 0.00114 3.08084 D39 -1.02030 -0.00034 -0.01177 -0.02962 -0.04138 -1.06168 D40 1.11172 -0.00083 -0.01411 -0.02692 -0.04102 1.07070 D41 -3.10833 -0.00033 -0.01297 -0.02647 -0.03944 3.13541 D42 -3.13452 -0.00038 -0.01282 -0.02894 -0.04176 3.10690 D43 -1.00250 -0.00086 -0.01516 -0.02624 -0.04140 -1.04390 D44 1.06063 -0.00036 -0.01402 -0.02580 -0.03982 1.02081 D45 1.03966 -0.00020 -0.01296 -0.02871 -0.04167 0.99798 D46 -3.11151 -0.00069 -0.01530 -0.02601 -0.04131 3.13036 D47 -1.04838 -0.00019 -0.01416 -0.02556 -0.03973 -1.08811 D48 -0.03312 0.00028 0.01042 -0.00012 0.01030 -0.02282 D49 3.12284 0.00050 0.01447 -0.00328 0.01120 3.13403 D50 2.04695 -0.00003 0.01078 -0.00216 0.00862 2.05556 D51 -1.08028 0.00018 0.01484 -0.00532 0.00951 -1.07077 D52 -2.12721 0.00058 0.01193 -0.00253 0.00940 -2.11781 D53 1.02875 0.00080 0.01598 -0.00568 0.01030 1.03905 D54 1.00124 -0.00010 -0.00394 0.00748 0.00353 1.00478 D55 3.09665 -0.00003 -0.00335 0.00698 0.00363 3.10028 D56 -1.09454 -0.00002 -0.00225 0.00539 0.00314 -1.09140 D57 -1.14432 0.00011 -0.00127 0.00264 0.00137 -1.14295 D58 0.95109 0.00018 -0.00068 0.00215 0.00147 0.95255 D59 3.04308 0.00020 0.00042 0.00055 0.00098 3.04406 D60 3.07781 -0.00012 -0.00299 0.00481 0.00182 3.07963 D61 -1.10997 -0.00005 -0.00241 0.00432 0.00192 -1.10805 D62 0.98202 -0.00003 -0.00130 0.00273 0.00143 0.98345 D63 2.39513 0.00000 -0.00735 0.00475 -0.00260 2.39253 D64 -0.77640 -0.00013 -0.00463 -0.00527 -0.00990 -0.78629 D65 -1.73539 -0.00017 -0.00983 0.00816 -0.00167 -1.73706 D66 1.37627 -0.00031 -0.00711 -0.00185 -0.00897 1.36730 D67 0.33481 -0.00022 -0.00817 0.00488 -0.00329 0.33152 D68 -2.83672 -0.00035 -0.00545 -0.00513 -0.01059 -2.84730 D69 -0.01129 -0.00002 -0.00054 0.00065 0.00011 -0.01118 D70 -3.13845 -0.00001 0.00019 -0.00003 0.00016 -3.13829 D71 3.10571 -0.00001 -0.00094 0.00103 0.00008 3.10580 D72 -0.02144 -0.00000 -0.00021 0.00034 0.00013 -0.02132 D73 2.84315 0.00002 -0.00011 0.00059 0.00048 2.84363 D74 -0.30150 0.00001 -0.00061 0.00120 0.00059 -0.30090 D75 -0.31358 0.00001 -0.00087 0.00129 0.00042 -0.31316 D76 2.82495 -0.00000 -0.00137 0.00191 0.00054 2.82549 D77 3.12688 -0.00001 -0.00089 0.00131 0.00042 3.12730 D78 -0.03310 -0.00002 -0.00188 0.00255 0.00067 -0.03243 D79 -0.01168 0.00000 -0.00039 0.00070 0.00031 -0.01138 D80 3.11152 -0.00002 -0.00139 0.00194 0.00055 3.11207 D81 -3.13012 0.00001 0.00098 -0.00139 -0.00040 -3.13052 D82 0.00451 0.00002 0.00149 -0.00203 -0.00054 0.00397 D83 0.00847 0.00000 0.00050 -0.00079 -0.00029 0.00819 D84 -3.14008 0.00001 0.00101 -0.00143 -0.00043 -3.14051 D85 0.00671 -0.00001 -0.00011 0.00005 -0.00006 0.00665 D86 3.13912 -0.00001 -0.00031 0.00029 -0.00003 3.13910 D87 -3.11670 0.00001 0.00089 -0.00119 -0.00030 -3.11700 D88 0.01571 0.00001 0.00068 -0.00096 -0.00027 0.01544 D89 3.14023 0.00001 0.00061 -0.00091 -0.00030 3.13993 D90 0.00159 0.00001 0.00051 -0.00072 -0.00022 0.00138 D91 0.00777 0.00001 0.00080 -0.00113 -0.00033 0.00745 D92 -3.13086 0.00001 0.00070 -0.00095 -0.00024 -3.13110 D93 3.13980 -0.00000 -0.00050 0.00082 0.00032 3.14012 D94 0.00119 -0.00002 -0.00091 0.00123 0.00032 0.00151 D95 -0.00475 -0.00000 -0.00040 0.00064 0.00023 -0.00452 D96 3.13982 -0.00002 -0.00081 0.00105 0.00023 3.14005 D97 -0.00035 -0.00000 -0.00010 0.00012 0.00002 -0.00033 D98 -3.13494 -0.00001 -0.00060 0.00076 0.00016 -3.13479 D99 3.13824 0.00001 0.00031 -0.00028 0.00003 3.13827 D100 0.00365 -0.00000 -0.00019 0.00035 0.00016 0.00382 D101 -3.12601 0.00004 0.00143 -0.00119 0.00024 -3.12577 D102 0.01181 0.00010 0.00049 0.00063 0.00113 0.01294 D103 0.00196 -0.00016 -0.00242 0.00181 -0.00061 0.00136 D104 3.13978 -0.00010 -0.00335 0.00364 0.00028 3.14006 D105 -0.01561 0.00027 0.00049 0.00117 0.00165 -0.01396 D106 3.12518 -0.00007 -0.00190 0.00174 -0.00015 3.12503 D107 3.13985 0.00048 0.00442 -0.00189 0.00253 -3.14081 D108 -0.00254 0.00014 0.00204 -0.00132 0.00072 -0.00182 D109 3.14107 0.00008 0.00124 -0.00101 0.00023 3.14130 D110 -0.00012 0.00007 0.00122 -0.00120 0.00003 -0.00009 D111 0.00328 0.00002 0.00218 -0.00285 -0.00067 0.00261 D112 -3.13790 0.00001 0.00217 -0.00304 -0.00087 -3.13877 D113 3.14071 0.00005 0.00051 -0.00023 0.00028 3.14099 D114 -0.00036 -0.00005 -0.00067 0.00052 -0.00015 -0.00051 D115 -0.00130 0.00006 0.00052 -0.00004 0.00048 -0.00081 D116 3.14082 -0.00003 -0.00065 0.00071 0.00005 3.14088 D117 0.00077 -0.00008 -0.00096 0.00057 -0.00038 0.00039 D118 -3.13923 -0.00015 -0.00139 0.00048 -0.00090 -3.14014 D119 -3.14136 0.00001 0.00024 -0.00019 0.00005 -3.14130 D120 0.00182 -0.00006 -0.00019 -0.00028 -0.00047 0.00135 D121 -3.14120 -0.00035 -0.00269 0.00069 -0.00201 3.13998 D122 0.00118 -0.00002 -0.00034 0.00012 -0.00022 0.00096 D123 -0.00116 -0.00028 -0.00227 0.00077 -0.00150 -0.00266 D124 3.14122 0.00005 0.00008 0.00021 0.00029 3.14151 Item Value Threshold Converged? Maximum Force 0.001277 0.000002 NO RMS Force 0.000290 0.000001 NO Maximum Displacement 0.211897 0.000006 NO RMS Displacement 0.055546 0.000004 NO Predicted change in Energy=-9.993950D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.975639 7.918696 6.674146 2 9 0 -2.016942 10.790419 2.805845 3 9 0 2.367069 9.396933 -0.053842 4 8 0 1.086595 8.438728 4.466293 5 7 0 1.126357 11.209209 5.087187 6 7 0 2.118761 10.940710 5.965851 7 7 0 2.735226 12.596450 4.561376 8 7 0 -0.486637 7.385244 6.496662 9 7 0 3.760746 4.231005 11.994656 10 6 0 3.056382 11.794829 5.610236 11 6 0 1.516416 12.195294 4.260296 12 6 0 -0.105324 10.448573 5.105998 13 6 0 -0.056277 9.204483 4.178728 14 6 0 -1.348900 8.346923 4.379488 15 6 0 -1.366717 7.129246 3.444948 16 6 0 -1.470467 7.882885 5.808419 17 6 0 -2.191921 7.220487 8.035629 18 6 0 -0.871248 7.010431 7.769806 19 6 0 2.982557 4.705719 11.281966 20 6 0 0.123747 6.426107 8.686755 21 6 0 -0.114052 6.361603 10.063812 22 6 0 0.817052 5.796524 10.917017 23 6 0 2.013683 5.290510 10.400681 24 6 0 2.266673 5.357870 9.028257 25 6 0 1.326572 5.921996 8.182788 26 6 0 0.062709 9.653997 2.725940 27 6 0 1.178253 9.310922 1.966427 28 6 0 1.278753 9.742958 0.655611 29 6 0 0.304549 10.515498 0.049363 30 6 0 -0.814133 10.864120 0.795151 31 6 0 -0.911542 10.430551 2.103881 32 1 0 4.003276 11.847802 6.128687 33 1 0 0.886285 12.586215 3.474665 34 1 0 0.940583 8.028560 5.339487 35 1 0 -2.208997 8.980130 4.152424 36 1 0 -2.742487 6.987906 8.934238 37 1 0 -1.027812 6.771222 10.478878 38 1 0 0.626725 5.752256 11.982947 39 1 0 3.195467 4.966398 8.629916 40 1 0 1.517610 5.969620 7.118046 41 1 0 1.962488 8.710202 2.406138 42 1 0 0.423264 10.833015 -0.979375 43 1 0 -1.611671 11.465993 0.376375 44 1 0 -0.929280 11.101762 4.819474 45 1 0 -0.252194 10.133704 6.138225 46 1 0 -0.481003 6.514377 3.611878 47 1 0 -2.254729 6.520884 3.628498 48 1 0 -1.379187 7.444046 2.400092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.912194 0.000000 3 F 8.717542 5.416564 0.000000 4 O 4.652611 4.233140 4.794726 0.000000 5 N 5.492931 3.906435 5.590518 2.839481 0.000000 6 N 5.965498 5.206944 6.219455 3.094181 1.352408 7 N 7.678486 5.378357 5.627849 4.473664 2.188463 8 N 2.551706 5.249683 7.422912 2.776199 4.383044 9 N 9.342686 12.682344 13.183151 9.029522 10.166045 10 C 7.248558 5.883202 6.189253 4.056116 2.083634 11 C 6.655413 4.071083 5.212123 3.786682 1.344715 12 C 4.134982 3.010289 5.817442 2.422678 1.447743 13 C 4.050066 2.871273 4.881013 1.405429 2.498569 14 C 2.845191 2.982165 5.879232 2.438770 3.849730 15 C 3.693181 3.772987 5.596882 2.962538 5.055538 16 C 1.736753 4.215192 7.168342 2.940889 4.281133 17 C 1.719111 6.334483 9.537340 4.997293 5.967762 18 C 2.540449 6.343645 8.797248 4.097118 5.368110 19 C 8.188731 11.569926 12.283601 7.998964 9.171486 20 C 3.985550 7.629867 9.500334 4.773889 6.069612 21 C 4.701388 8.712835 10.850627 6.090009 7.057244 22 C 6.073720 9.937888 11.650118 6.976083 7.961139 23 C 6.759272 10.206688 11.237645 6.781426 8.003223 24 C 6.291383 9.304856 9.940253 5.629901 7.146364 25 C 4.977131 7.986999 8.999995 4.494871 6.130045 26 C 5.275524 2.371241 3.619855 2.356703 3.020847 27 C 6.430842 3.619779 2.345670 2.649237 3.653126 28 C 7.592795 4.072135 1.344429 4.032274 4.670330 29 C 7.835226 3.614290 2.348580 4.943060 5.151337 30 C 6.921721 2.344157 3.604646 4.792972 4.722940 31 C 5.608675 1.358001 4.058747 3.679796 3.695870 32 H 8.027493 6.957180 6.848912 4.784596 3.125569 33 H 6.851049 3.478639 4.981426 4.269086 2.134012 34 H 4.138862 4.774323 5.744155 0.975718 3.196044 35 H 2.841384 2.264356 6.229509 3.354483 4.119122 36 H 2.455350 7.248636 10.615863 6.060468 6.898344 37 H 4.425687 8.718243 11.373555 6.588054 7.307975 38 H 6.771548 10.797744 12.696329 7.995542 8.807921 39 H 7.115030 9.747217 9.783841 5.817231 7.470263 40 H 4.917848 7.370770 7.994000 3.648844 5.633007 41 H 6.574761 4.508097 2.585882 2.255023 3.759279 42 H 8.866916 4.503811 2.587919 5.985643 6.118745 43 H 7.355655 2.554011 4.505160 5.759549 5.454767 44 H 4.214179 2.309684 6.125485 3.358606 2.075779 45 H 3.551144 3.827579 6.763510 2.731419 2.040048 46 H 4.191993 4.614470 5.464261 2.624980 5.177025 47 H 3.427764 4.354564 6.572085 3.942648 5.961536 48 H 4.587101 3.430682 4.885693 3.367293 5.260674 6 7 8 9 10 6 N 0.000000 7 N 2.257001 0.000000 8 N 4.439729 6.425137 0.000000 9 N 9.168574 11.237706 7.630035 0.000000 10 C 1.317237 1.358620 5.725659 9.923123 0.000000 11 C 2.201299 1.317981 5.670108 11.326396 2.086674 12 C 2.434769 3.602598 3.385754 10.052775 3.473190 13 C 3.307429 4.409574 2.977861 10.019675 4.295085 14 C 4.611828 5.896749 2.480070 10.051868 5.727941 15 C 5.747240 6.925508 3.186383 10.382110 6.783800 16 C 4.717800 6.438995 1.299709 8.886582 5.986230 17 C 6.058549 8.077635 2.302946 7.748881 7.372369 18 C 5.257518 7.382701 1.381777 6.857838 6.555950 19 C 8.239074 10.367794 6.489553 1.157091 9.079066 20 C 5.636049 7.868400 2.467595 5.384092 6.847517 21 C 6.538116 8.790250 3.729775 4.825108 7.707524 22 C 7.257488 9.503292 4.874749 3.503926 8.316019 23 C 7.183559 9.380558 5.087326 2.591435 8.145044 24 C 6.369325 8.518779 4.254402 3.507365 7.330821 25 C 5.543452 7.723164 2.876082 4.828560 6.640815 26 C 4.047222 4.378264 4.434790 11.357527 4.675939 27 C 4.419973 4.466836 5.196452 11.534306 4.793174 28 C 5.508073 5.051606 6.541657 12.849742 5.649642 29 C 6.202983 5.531438 7.210556 13.933061 6.335029 30 C 5.945072 5.457414 6.687081 13.796980 6.247572 31 C 4.935363 4.901970 5.361992 12.573468 5.468108 32 H 2.097791 2.150555 6.341068 9.616861 1.080835 33 H 3.229968 2.144674 6.169885 12.274458 3.145836 34 H 3.203288 4.969086 1.946757 8.164926 4.328359 35 H 5.085458 6.139247 3.317474 10.940413 6.145890 36 H 6.933088 8.976804 3.344924 7.697968 8.233005 37 H 6.903112 9.116499 4.065457 5.628550 8.100675 38 H 8.084038 10.313510 5.831428 3.483738 9.111935 39 H 6.629400 8.659246 4.894843 3.490246 7.467615 40 H 5.138159 7.206527 2.531228 5.642319 6.210827 41 H 4.203706 4.510554 4.948344 10.734832 4.580150 42 H 7.149999 6.257379 8.282884 14.934886 7.161102 43 H 6.740496 6.139029 7.441514 14.703482 7.020838 44 H 3.260471 3.966019 4.101390 10.985759 4.122033 45 H 2.510458 4.180460 2.781631 9.232732 3.739624 46 H 5.647335 6.945307 3.013373 9.668360 6.662560 47 H 6.642703 7.917222 3.478453 10.555667 7.742718 48 H 6.097290 6.938790 4.193088 11.348931 6.993470 11 12 13 14 15 11 C 0.000000 12 C 2.529088 0.000000 13 C 3.380083 1.552416 0.000000 14 C 4.799396 2.547790 1.564158 0.000000 15 C 5.885753 3.920221 2.561698 1.535063 0.000000 16 C 5.469463 2.989945 2.530306 1.507300 2.482888 17 C 7.263168 4.832925 4.834553 3.917513 4.665152 18 C 6.700776 4.416258 4.286477 3.675407 4.354769 19 C 10.370494 8.980978 8.940324 8.925474 9.284855 20 C 7.403822 5.390226 5.298499 4.940726 5.494764 21 C 8.388753 6.425210 6.536017 6.146371 6.779956 22 C 9.259875 7.500685 7.601410 7.344056 7.897900 23 C 9.253521 7.689570 7.636533 7.543434 7.949232 24 C 8.369390 6.850237 6.611389 6.604382 6.892941 25 C 7.401098 5.657462 5.359057 5.244379 5.581971 26 C 3.305404 2.514808 1.525389 2.536790 2.989080 27 C 3.700783 3.577531 2.535679 3.624729 3.663687 28 C 4.366255 4.713757 3.805865 4.766627 4.648698 29 C 4.692791 5.073661 4.347483 5.117284 5.078369 30 C 4.383003 4.388450 3.844130 4.412452 4.612597 31 C 3.695865 3.108539 2.557286 3.116276 3.592249 32 H 3.129873 4.459185 5.222015 6.630357 7.635709 33 H 1.080324 2.866016 3.580536 4.877126 5.903847 34 H 4.342569 2.646678 1.929738 2.502936 3.117961 35 H 4.922156 2.736982 2.164539 1.091914 2.153074 36 H 8.191512 5.795366 5.894388 4.953257 5.660833 37 H 8.635069 6.575845 6.823235 6.307811 7.051185 38 H 10.096714 8.359649 8.560970 8.273330 8.875097 39 H 8.612185 7.305305 6.953293 7.081339 7.237081 40 H 6.850238 5.171391 4.645541 4.622570 4.812041 41 H 3.972751 3.819297 2.731630 3.871870 3.829119 42 H 5.523127 6.120373 5.430295 6.167547 6.041239 43 H 5.040005 5.066908 4.689517 5.081591 5.318225 44 H 2.736772 1.089796 2.184573 2.821136 4.226293 45 H 3.302234 1.089131 2.177490 2.736513 4.186008 46 H 6.056645 4.225095 2.781795 2.168108 1.091064 47 H 6.842487 4.714837 3.512499 2.172310 1.091953 48 H 5.866791 4.239321 2.830685 2.175802 1.091319 16 17 18 19 20 16 C 0.000000 17 C 2.433050 0.000000 18 C 2.228739 1.363438 0.000000 19 C 7.738444 6.605906 5.700770 0.000000 20 C 3.598408 2.533244 1.473854 4.227014 0.000000 21 C 4.718318 3.027994 2.501356 3.716832 1.398926 22 C 5.973559 4.402725 3.772116 2.452031 2.418907 23 C 6.320489 5.196672 4.266434 1.434350 2.792666 24 C 5.541594 4.932922 3.763137 2.452957 2.418654 25 C 4.160065 3.753336 2.487098 3.718403 1.398177 26 C 3.871581 6.260840 5.770728 10.306141 6.778961 27 C 4.880154 7.250049 6.570534 10.547165 7.388975 28 C 6.129397 8.536574 7.918395 11.882598 8.765547 29 C 6.576326 8.992770 8.559979 12.926587 9.558261 30 C 5.869531 8.221854 7.968689 12.740253 9.102362 31 C 4.530629 6.865094 6.618274 11.496737 7.774421 32 H 6.766461 7.964229 7.060765 8.866087 7.140675 33 H 5.755172 7.685622 7.254415 11.289399 8.105201 34 H 2.460544 4.211264 3.197775 7.108023 3.799905 35 H 2.119362 4.263322 4.330674 9.800673 5.703059 36 H 3.491385 1.079219 2.204074 6.595175 2.931239 37 H 4.821299 2.743438 2.724115 4.581955 2.157984 38 H 6.860218 5.067721 4.645157 2.671433 3.401756 39 H 6.183662 5.870098 4.632066 2.673323 3.401389 40 H 3.782104 4.020852 2.686023 4.591486 2.147576 41 H 4.903585 7.153289 6.299859 9.790646 6.931393 42 H 7.639610 10.057826 9.635149 13.943968 10.627541 43 H 6.508895 8.776400 8.663896 13.628652 9.872920 44 H 3.410582 5.196365 5.044484 9.898265 6.158448 45 H 2.580532 3.981145 3.577725 8.147681 4.514711 46 H 2.770675 4.795352 4.205559 8.608004 5.111545 47 H 2.687409 4.462757 4.393645 9.449845 5.590358 48 H 3.437675 5.698228 5.411087 10.266983 6.543482 21 22 23 24 25 21 C 0.000000 22 C 1.383556 0.000000 23 C 2.405822 1.398063 0.000000 24 C 2.783470 2.420998 1.397172 0.000000 25 C 2.409751 2.784126 2.406231 1.384501 0.000000 26 C 8.044592 9.085310 9.041459 7.939355 6.730704 27 C 8.714136 9.622604 9.380741 8.165826 7.081664 28 C 10.093944 11.003815 10.739218 9.502956 8.441589 29 C 10.849851 11.859059 11.720556 10.539051 9.396670 30 C 10.328158 11.436497 11.459838 10.372762 9.142450 31 C 8.975123 10.106117 10.188909 9.153148 7.892359 32 H 7.907969 8.348538 8.075054 7.317274 6.819036 33 H 9.119393 10.074388 10.122650 9.219372 8.171420 34 H 5.119594 6.008833 5.853559 4.743218 3.559629 35 H 6.796321 8.065484 8.395537 7.544941 6.172217 36 H 2.928628 4.245129 5.258590 5.268543 4.272948 37 H 1.083986 2.132023 3.383684 3.867233 3.396518 38 H 2.145492 1.083693 2.154165 3.402229 3.867790 39 H 3.867243 3.402469 2.153432 1.083783 2.146127 40 H 3.390207 3.866900 3.388653 2.141083 1.082792 41 H 8.274533 9.068440 8.695380 7.428534 6.445787 42 H 11.926199 12.924607 12.757527 11.555435 10.434525 43 H 11.051882 12.212564 12.319355 11.278554 10.015452 44 H 7.115953 8.268933 8.577970 7.805144 6.575008 45 H 5.445922 6.541504 6.838075 6.124179 4.940772 46 H 6.464166 7.454214 7.335473 6.182588 4.950905 47 H 6.783888 7.942484 8.099114 7.138143 5.824599 48 H 7.842503 8.948509 8.953141 7.847102 6.563334 26 27 28 29 30 26 C 0.000000 27 C 1.392480 0.000000 28 C 2.402694 1.383833 0.000000 29 C 2.822187 2.426829 1.383268 0.000000 30 C 2.441556 2.784585 2.378370 1.388951 0.000000 31 C 1.392536 2.374806 2.714343 2.388962 1.382117 32 H 5.649737 5.633908 6.465907 7.239737 7.254079 33 H 3.136362 3.617675 4.023084 4.044623 3.610655 34 H 3.200521 3.616418 4.999221 5.880036 5.636526 35 H 2.765791 4.044931 4.997400 5.050780 4.094673 36 H 7.315745 8.325803 9.607098 10.033411 9.218911 37 H 8.343121 9.153066 10.518936 11.161074 10.515324 38 H 10.061505 10.644199 12.027443 12.853121 12.384426 39 H 8.163620 8.206469 9.490988 10.619596 10.594507 40 H 5.914556 6.149687 7.487202 8.491338 8.328996 41 H 2.145271 1.081312 2.144393 3.400331 3.865782 42 H 3.905054 3.400666 2.143191 1.083150 2.163576 43 H 3.406954 3.867334 3.376592 2.163856 1.083371 44 H 2.731839 3.973497 4.905049 4.961854 4.032978 45 H 3.460197 4.486317 5.705745 6.126170 5.421967 46 H 3.307223 3.644352 4.718049 5.414571 5.192802 47 H 4.000191 4.725691 5.630746 5.942815 5.382088 48 H 2.658783 3.195902 3.923373 4.218378 3.819951 31 32 33 34 35 31 C 0.000000 32 H 6.508694 0.000000 33 H 3.123799 4.159894 0.000000 34 H 4.434983 4.958783 4.924706 0.000000 35 H 2.825533 7.121902 4.800415 3.497779 0.000000 36 H 7.864982 8.774680 8.620672 5.250733 5.207620 37 H 9.140283 8.367059 9.302522 5.645247 6.804299 38 H 11.038508 9.101052 10.916100 7.029625 8.931830 39 H 9.450589 7.366303 9.485281 5.028744 8.084937 40 H 7.137404 6.458358 7.579719 2.781271 5.634331 41 H 3.363185 5.278893 4.162144 3.180168 4.530305 42 H 3.383808 8.023143 4.809009 6.932576 6.057834 43 H 2.132276 8.047515 4.134499 6.554574 4.560139 44 H 2.797370 5.157589 2.703403 3.634745 2.565922 45 H 4.098632 4.587728 3.795458 2.548005 3.017153 46 H 4.218511 7.408678 6.225394 2.701535 3.059099 47 H 4.406144 8.590089 6.832121 3.925633 2.514852 48 H 3.037375 7.890906 5.720925 3.789860 2.473622 36 37 38 39 40 36 H 0.000000 37 H 2.317968 0.000000 38 H 4.708827 2.457236 0.000000 39 H 6.280001 4.950973 4.296373 0.000000 40 H 4.741718 4.291494 4.950574 2.471317 0.000000 41 H 8.229167 8.824436 10.111824 7.366934 5.469076 42 H 11.094439 12.243176 13.923984 11.594861 9.508862 43 H 9.724661 11.155373 13.128966 11.553106 9.244061 44 H 6.094491 7.126861 9.074895 8.317194 6.132666 45 H 4.890326 5.545190 7.357334 6.692977 4.629455 46 H 5.802245 6.893522 8.478366 6.410412 4.072399 47 H 5.348542 6.963885 8.870761 7.558787 5.168306 48 H 6.690420 8.114366 9.935641 8.116460 5.729264 41 42 43 44 45 41 H 0.000000 42 H 4.282202 0.000000 43 H 4.948630 2.525802 0.000000 44 H 4.461623 5.960558 4.509928 0.000000 45 H 4.567236 7.183697 6.068121 1.770505 0.000000 46 H 3.499444 6.367727 6.022076 4.764802 4.419763 47 H 4.906343 6.855554 5.953481 4.915250 4.833357 48 H 3.573512 5.114171 4.508386 4.408482 4.741098 46 47 48 46 H 0.000000 47 H 1.773816 0.000000 48 H 1.771848 1.768554 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2300052 0.0723172 0.0653018 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.1204841515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-40267.chk" B after Tr= -0.018845 -0.000617 -0.000954 Rot= 1.000000 -0.000125 -0.000279 0.000518 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 624. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3105 758. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 624. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2258 2160. Error on total polarization charges = 0.00532 SCF Done: E(RCAM-B3LYP) = -1794.76645018 A.U. after 11 cycles NFock= 11 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 -0.000173760 0.000424350 -0.000089301 2 9 -0.000168586 0.000289929 0.000229347 3 9 -0.000712925 0.000217004 0.000373109 4 8 -0.001023253 0.000343235 0.000037199 5 7 -0.000220352 -0.000822334 0.000708636 6 7 -0.000182618 -0.000484165 0.000231903 7 7 -0.000691374 -0.000124291 -0.000295664 8 7 -0.000177056 0.000369510 0.000365033 9 7 -0.000231121 0.000241018 -0.000287248 10 6 -0.000797113 0.000141140 -0.000490274 11 6 0.001180650 0.000791561 0.000154760 12 6 0.000768642 0.000052711 -0.000245161 13 6 0.000399568 -0.000191081 0.000077192 14 6 0.000254485 0.000077088 0.000159483 15 6 -0.000051510 -0.000115312 0.000122121 16 6 0.000122348 -0.000343061 -0.000232936 17 6 -0.000033478 -0.000094007 -0.000135044 18 6 0.000273844 -0.000029138 -0.000073735 19 6 0.000363798 -0.000442939 0.000536274 20 6 0.000149843 0.000002234 0.000004820 21 6 0.000260955 -0.000170089 -0.000372816 22 6 0.000129051 0.000006813 -0.000502695 23 6 0.000161450 0.000015052 0.000073036 24 6 -0.000539632 0.000188623 0.000305240 25 6 -0.000302230 0.000093737 0.000113116 26 6 -0.000048428 -0.000087484 -0.000290202 27 6 -0.000064515 0.000026914 0.000166660 28 6 0.000748471 -0.000156868 -0.000505137 29 6 0.000032156 -0.000054682 -0.000007944 30 6 0.000024062 -0.000036001 0.000080755 31 6 0.000205872 0.000086868 -0.000109828 32 1 -0.000085216 -0.000011768 -0.000052817 33 1 0.000089748 0.000031642 -0.000187326 34 1 0.000542006 -0.000228856 -0.000269431 35 1 -0.000065943 0.000078777 -0.000044127 36 1 0.000061159 -0.000037059 -0.000053965 37 1 -0.000083597 0.000107930 -0.000051562 38 1 0.000173663 -0.000071485 0.000036866 39 1 0.000032682 -0.000009741 0.000154151 40 1 -0.000131852 0.000121258 -0.000073995 41 1 -0.000000727 0.000054229 0.000115745 42 1 0.000088160 -0.000038971 0.000036803 43 1 -0.000070556 0.000003663 0.000063093 44 1 -0.000251538 0.000163643 -0.000280755 45 1 -0.000012732 -0.000211056 0.000364423 46 1 0.000096720 0.000070284 0.000006933 47 1 -0.000054194 -0.000154317 0.000026636 48 1 0.000014973 -0.000084509 0.000108627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180650 RMS 0.000299249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228030 RMS 0.000225808 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= -5.61D-05 DEPred=-9.99D-05 R= 5.61D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 2.5227D-01 3.8339D-01 Trust test= 5.61D-01 RLast= 1.28D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00245 0.00302 0.00466 0.00627 0.00813 Eigenvalues --- 0.01102 0.01114 0.01216 0.01522 0.01602 Eigenvalues --- 0.01651 0.01676 0.01745 0.01809 0.01812 Eigenvalues --- 0.02049 0.02125 0.02131 0.02177 0.02183 Eigenvalues --- 0.02212 0.02213 0.02220 0.02224 0.02238 Eigenvalues --- 0.02243 0.02248 0.02263 0.02272 0.02276 Eigenvalues --- 0.02282 0.02297 0.02303 0.02384 0.02483 Eigenvalues --- 0.02541 0.02569 0.02619 0.04192 0.04480 Eigenvalues --- 0.04916 0.05369 0.05389 0.05561 0.05606 Eigenvalues --- 0.05876 0.06555 0.07268 0.09591 0.12669 Eigenvalues --- 0.15516 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16054 0.16283 0.16594 Eigenvalues --- 0.17681 0.19017 0.20210 0.21887 0.22040 Eigenvalues --- 0.22335 0.22720 0.23205 0.23525 0.23679 Eigenvalues --- 0.23736 0.24326 0.24626 0.24909 0.24993 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25151 Eigenvalues --- 0.26317 0.27140 0.27933 0.28963 0.29070 Eigenvalues --- 0.30608 0.31133 0.32964 0.33822 0.34555 Eigenvalues --- 0.34651 0.34712 0.34808 0.34903 0.35152 Eigenvalues --- 0.35413 0.35485 0.35534 0.35535 0.35578 Eigenvalues --- 0.35620 0.35654 0.35842 0.35937 0.36012 Eigenvalues --- 0.36136 0.38878 0.40422 0.42182 0.42789 Eigenvalues --- 0.43309 0.43400 0.44310 0.46062 0.46672 Eigenvalues --- 0.46852 0.47092 0.47184 0.47392 0.47465 Eigenvalues --- 0.48264 0.48489 0.48642 0.50133 0.51733 Eigenvalues --- 0.52109 0.53241 0.54053 0.56155 0.60199 Eigenvalues --- 0.63556 0.65025 1.30052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-8.59074442D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.32881 0.21515 0.44895 0.00710 Iteration 1 RMS(Cart)= 0.02577431 RMS(Int)= 0.00007061 Iteration 2 RMS(Cart)= 0.00019076 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28199 -0.00000 0.00114 -0.00070 0.00043 3.28242 R2 3.24865 0.00014 0.00025 0.00012 0.00038 3.24903 R3 2.56625 0.00033 0.00045 0.00002 0.00047 2.56672 R4 2.54060 -0.00083 -0.00171 0.00033 -0.00138 2.53923 R5 2.65588 -0.00050 -0.00152 0.00034 -0.00118 2.65469 R6 1.84384 -0.00023 -0.00139 0.00061 -0.00077 1.84307 R7 2.55568 -0.00053 0.00010 -0.00056 -0.00046 2.55522 R8 2.54114 0.00074 0.00106 0.00010 0.00116 2.54230 R9 2.73584 -0.00085 -0.00175 0.00013 -0.00162 2.73422 R10 2.48922 -0.00003 -0.00011 0.00001 -0.00009 2.48913 R11 2.56742 -0.00013 -0.00013 -0.00005 -0.00017 2.56725 R12 2.49062 -0.00123 -0.00114 -0.00036 -0.00150 2.48912 R13 2.45609 -0.00019 -0.00065 0.00028 -0.00038 2.45572 R14 2.61118 -0.00038 -0.00030 -0.00010 -0.00040 2.61078 R15 2.18659 -0.00043 -0.00018 -0.00003 -0.00022 2.18637 R16 2.04248 -0.00010 -0.00002 -0.00016 -0.00018 2.04231 R17 2.04152 0.00010 0.00019 -0.00002 0.00017 2.04169 R18 2.93364 -0.00043 -0.00000 -0.00034 -0.00035 2.93330 R19 2.05942 0.00036 0.00032 0.00024 0.00055 2.05997 R20 2.05816 0.00041 0.00044 0.00001 0.00045 2.05861 R21 2.95583 -0.00033 -0.00096 0.00059 -0.00037 2.95546 R22 2.88257 -0.00005 0.00061 -0.00068 -0.00007 2.88250 R23 2.90085 0.00006 -0.00009 0.00010 0.00001 2.90086 R24 2.84838 -0.00039 -0.00084 0.00023 -0.00060 2.84778 R25 2.06342 0.00011 0.00028 -0.00004 0.00023 2.06365 R26 2.06181 0.00004 -0.00007 0.00002 -0.00005 2.06176 R27 2.06349 0.00013 0.00008 0.00012 0.00021 2.06370 R28 2.06229 -0.00013 0.00002 -0.00010 -0.00008 2.06222 R29 2.57653 0.00008 0.00015 -0.00005 0.00009 2.57662 R30 2.03943 -0.00007 -0.00003 -0.00007 -0.00011 2.03932 R31 2.78518 -0.00008 -0.00020 0.00010 -0.00010 2.78508 R32 2.71053 0.00033 0.00020 0.00022 0.00042 2.71095 R33 2.64359 -0.00040 -0.00032 -0.00018 -0.00050 2.64308 R34 2.64217 -0.00055 -0.00031 -0.00031 -0.00061 2.64156 R35 2.61454 0.00011 -0.00013 0.00018 0.00005 2.61459 R36 2.04844 0.00009 0.00018 0.00000 0.00018 2.04862 R37 2.64196 -0.00039 -0.00012 -0.00030 -0.00042 2.64153 R38 2.04788 0.00001 0.00011 -0.00005 0.00005 2.04794 R39 2.64027 -0.00028 -0.00015 -0.00018 -0.00034 2.63994 R40 2.61633 0.00017 -0.00012 0.00022 0.00010 2.61643 R41 2.04805 -0.00003 0.00010 -0.00009 0.00001 2.04806 R42 2.04618 0.00005 0.00006 -0.00000 0.00006 2.04624 R43 2.63141 -0.00018 0.00001 -0.00021 -0.00019 2.63121 R44 2.63151 -0.00001 -0.00005 0.00004 -0.00000 2.63151 R45 2.61506 0.00005 0.00030 -0.00015 0.00014 2.61521 R46 2.04338 0.00002 -0.00003 0.00007 0.00004 2.04342 R47 2.61400 -0.00006 0.00020 -0.00015 0.00005 2.61405 R48 2.62474 0.00014 -0.00008 0.00017 0.00009 2.62482 R49 2.04686 -0.00004 0.00002 -0.00006 -0.00003 2.04682 R50 2.61182 -0.00010 -0.00012 -0.00001 -0.00012 2.61170 R51 2.04727 0.00003 0.00005 0.00001 0.00005 2.04733 A1 1.56210 -0.00025 -0.00054 -0.00000 -0.00055 1.56156 A2 1.86551 0.00111 0.00249 0.00043 0.00292 1.86843 A3 1.90948 0.00019 -0.00076 0.00106 0.00029 1.90978 A4 2.10777 -0.00025 -0.00128 -0.00002 -0.00130 2.10648 A5 2.26535 0.00006 0.00194 -0.00096 0.00098 2.26633 A6 1.79076 -0.00066 0.00084 -0.00200 -0.00116 1.78960 A7 1.78786 -0.00024 0.00100 -0.00159 -0.00058 1.78728 A8 1.96175 0.00009 -0.00039 0.00049 0.00010 1.96184 A9 2.00726 0.00064 -0.00093 0.00224 0.00130 2.00857 A10 2.12455 -0.00032 0.00062 -0.00122 -0.00060 2.12394 A11 2.15135 -0.00032 0.00032 -0.00102 -0.00070 2.15065 A12 1.92940 0.00006 -0.00015 0.00029 0.00015 1.92955 A13 2.14521 0.00011 -0.00017 0.00044 0.00027 2.14548 A14 2.20853 -0.00017 0.00033 -0.00073 -0.00041 2.20812 A15 1.96753 0.00028 -0.00084 0.00115 0.00031 1.96783 A16 1.90171 0.00002 0.00178 -0.00070 0.00108 1.90279 A17 1.85348 -0.00012 -0.00021 -0.00067 -0.00088 1.85260 A18 1.92535 -0.00019 -0.00121 0.00034 -0.00087 1.92448 A19 1.91631 -0.00011 0.00053 -0.00070 -0.00017 1.91614 A20 1.89706 0.00013 0.00003 0.00054 0.00057 1.89763 A21 1.91784 0.00037 0.00115 -0.00031 0.00084 1.91868 A22 1.92520 -0.00003 -0.00255 0.00206 -0.00049 1.92471 A23 1.86712 -0.00030 0.00061 -0.00134 -0.00073 1.86638 A24 1.91409 -0.00056 -0.00052 0.00019 -0.00033 1.91376 A25 1.91260 -0.00005 -0.00038 0.00001 -0.00036 1.91223 A26 1.92652 0.00058 0.00174 -0.00066 0.00108 1.92760 A27 1.94588 0.00025 -0.00066 0.00059 -0.00007 1.94581 A28 1.93597 -0.00040 -0.00330 0.00214 -0.00116 1.93481 A29 1.88213 0.00006 0.00147 -0.00100 0.00048 1.88260 A30 1.90922 0.00009 0.00031 -0.00059 -0.00027 1.90895 A31 1.90103 0.00003 0.00163 -0.00051 0.00112 1.90215 A32 1.88824 -0.00003 0.00068 -0.00072 -0.00004 1.88820 A33 1.92247 -0.00016 -0.00106 0.00021 -0.00085 1.92161 A34 1.92735 0.00012 0.00060 0.00014 0.00074 1.92809 A35 1.93285 0.00008 0.00014 -0.00011 0.00003 1.93287 A36 1.89704 0.00001 0.00037 -0.00012 0.00024 1.89728 A37 1.89475 -0.00001 -0.00028 -0.00014 -0.00042 1.89433 A38 1.88847 -0.00004 0.00025 0.00002 0.00027 1.88874 A39 1.98227 0.00016 0.00050 -0.00018 0.00033 1.98260 A40 2.13661 -0.00018 -0.00081 0.00022 -0.00058 2.13603 A41 2.16377 0.00003 0.00049 -0.00012 0.00038 2.16415 A42 1.92810 0.00012 -0.00004 0.00034 0.00030 1.92840 A43 2.11109 -0.00002 0.00066 -0.00036 0.00030 2.11139 A44 2.24373 -0.00010 -0.00062 0.00003 -0.00058 2.24315 A45 1.99047 -0.00012 0.00048 -0.00066 -0.00017 1.99029 A46 2.08617 -0.00010 -0.00052 0.00037 -0.00015 2.08602 A47 2.20645 0.00021 0.00004 0.00028 0.00032 2.20677 A48 2.11290 0.00019 0.00054 -0.00003 0.00050 2.11340 A49 2.09378 -0.00004 -0.00032 0.00026 -0.00006 2.09372 A50 2.07650 -0.00015 -0.00022 -0.00023 -0.00044 2.07605 A51 2.10769 0.00011 0.00011 0.00015 0.00026 2.10795 A52 2.09762 -0.00016 -0.00041 -0.00015 -0.00056 2.09706 A53 2.07774 0.00005 0.00029 0.00000 0.00029 2.07802 A54 2.08989 0.00020 0.00045 0.00010 0.00056 2.09044 A55 2.10025 0.00010 0.00044 0.00009 0.00054 2.10078 A56 2.09302 -0.00029 -0.00090 -0.00020 -0.00109 2.09192 A57 2.09302 0.00016 0.00033 0.00011 0.00044 2.09345 A58 2.09541 0.00029 0.00059 0.00015 0.00074 2.09615 A59 2.09476 -0.00045 -0.00092 -0.00026 -0.00118 2.09358 A60 2.09041 0.00031 0.00070 0.00017 0.00088 2.09128 A61 2.09301 -0.00031 -0.00092 -0.00019 -0.00111 2.09190 A62 2.09976 0.00000 0.00022 0.00002 0.00024 2.10000 A63 2.10708 -0.00001 -0.00014 0.00006 -0.00007 2.10700 A64 2.08330 -0.00018 -0.00080 0.00003 -0.00077 2.08253 A65 2.09279 0.00019 0.00094 -0.00010 0.00084 2.09363 A66 2.10524 -0.00023 0.00009 -0.00071 -0.00063 2.10462 A67 2.13555 0.00007 -0.00025 0.00046 0.00021 2.13576 A68 2.04230 0.00016 0.00013 0.00024 0.00037 2.04266 A69 2.09200 -0.00002 0.00021 -0.00016 0.00005 2.09205 A70 2.08989 -0.00009 -0.00068 0.00011 -0.00056 2.08933 A71 2.10129 0.00011 0.00046 0.00005 0.00051 2.10180 A72 2.06950 0.00012 0.00070 -0.00018 0.00052 2.07002 A73 2.07439 -0.00005 -0.00004 -0.00004 -0.00008 2.07432 A74 2.13929 -0.00008 -0.00066 0.00022 -0.00045 2.13884 A75 2.06245 0.00005 0.00050 -0.00014 0.00035 2.06280 A76 2.09761 -0.00012 -0.00099 0.00022 -0.00076 2.09685 A77 2.12312 0.00007 0.00049 -0.00008 0.00041 2.12353 A78 2.07883 0.00000 -0.00007 0.00006 -0.00001 2.07882 A79 2.12328 0.00009 0.00056 -0.00008 0.00048 2.12376 A80 2.08107 -0.00009 -0.00049 0.00002 -0.00047 2.08060 A81 2.07871 0.00008 0.00015 0.00018 0.00033 2.07904 A82 2.05297 0.00004 -0.00004 0.00002 -0.00002 2.05294 A83 2.15151 -0.00012 -0.00010 -0.00021 -0.00031 2.15119 A84 3.13912 0.00009 0.00080 0.00100 0.00180 3.14092 A85 3.14579 -0.00014 -0.00208 -0.00030 -0.00238 3.14341 D1 0.00304 -0.00018 -0.00302 -0.00023 -0.00324 -0.00020 D2 3.11095 0.00001 0.00410 -0.00301 0.00110 3.11204 D3 0.00467 0.00015 0.00187 0.00065 0.00252 0.00719 D4 -3.11448 0.00007 0.00178 0.00000 0.00179 -3.11269 D5 1.22950 -0.00011 -0.01616 0.00583 -0.01033 1.21918 D6 -0.88286 0.00037 -0.01461 0.00446 -0.01014 -0.89301 D7 -2.97869 -0.00013 -0.01562 0.00490 -0.01072 -2.98942 D8 0.00189 0.00004 0.00085 -0.00015 0.00070 0.00259 D9 3.11030 0.00005 -0.00196 0.00195 -0.00002 3.11028 D10 -0.00351 -0.00002 -0.00058 0.00000 -0.00058 -0.00408 D11 -3.13533 -0.00008 -0.00220 0.00038 -0.00182 -3.13715 D12 -3.10800 -0.00003 0.00267 -0.00237 0.00029 -3.10770 D13 0.04337 -0.00009 0.00105 -0.00200 -0.00095 0.04242 D14 -1.58105 -0.00001 -0.00311 0.00161 -0.00150 -1.58255 D15 2.55861 0.00003 -0.00227 0.00090 -0.00137 2.55724 D16 0.51804 -0.00006 -0.00308 0.00098 -0.00210 0.51594 D17 1.51981 0.00001 -0.00665 0.00423 -0.00242 1.51740 D18 -0.62371 0.00005 -0.00582 0.00353 -0.00229 -0.62600 D19 -2.66428 -0.00004 -0.00663 0.00360 -0.00302 -2.66730 D20 0.00027 -0.00005 -0.00088 0.00025 -0.00064 -0.00036 D21 3.13403 0.00000 -0.00029 0.00022 -0.00007 3.13396 D22 -0.00229 0.00003 0.00055 -0.00024 0.00031 -0.00198 D23 -3.13591 -0.00002 -0.00006 -0.00021 -0.00027 -3.13618 D24 0.00339 -0.00001 0.00004 0.00013 0.00017 0.00356 D25 3.13477 0.00006 0.00173 -0.00025 0.00147 3.13624 D26 -0.00987 0.00016 0.00329 -0.00026 0.00303 -0.00684 D27 -3.11717 -0.00003 -0.00394 0.00256 -0.00137 -3.11854 D28 0.01376 -0.00004 -0.00182 0.00078 -0.00104 0.01272 D29 -3.14123 -0.00006 -0.00203 0.00040 -0.00163 3.14033 D30 0.90708 -0.00011 -0.00110 -0.00986 -0.01096 0.89612 D31 3.02612 -0.00027 -0.00387 -0.00738 -0.01125 3.01487 D32 -1.13974 0.00006 -0.00229 -0.00806 -0.01035 -1.15010 D33 3.03733 -0.00003 -0.00027 -0.00972 -0.00999 3.02734 D34 -1.12682 -0.00019 -0.00304 -0.00724 -0.01028 -1.13709 D35 0.99051 0.00014 -0.00146 -0.00792 -0.00938 0.98113 D36 -1.15552 -0.00006 -0.00066 -0.00928 -0.00994 -1.16546 D37 0.96352 -0.00022 -0.00343 -0.00680 -0.01023 0.95329 D38 3.08084 0.00011 -0.00185 -0.00749 -0.00933 3.07151 D39 -1.06168 0.00036 0.01705 0.00199 0.01905 -1.04263 D40 1.07070 0.00037 0.01467 0.00316 0.01783 1.08853 D41 3.13541 0.00014 0.01451 0.00290 0.01741 -3.13036 D42 3.10690 0.00028 0.01760 0.00093 0.01853 3.12543 D43 -1.04390 0.00028 0.01521 0.00210 0.01731 -1.02659 D44 1.02081 0.00005 0.01505 0.00184 0.01689 1.03770 D45 0.99798 0.00033 0.01729 0.00121 0.01850 1.01649 D46 3.13036 0.00033 0.01491 0.00238 0.01729 -3.13554 D47 -1.08811 0.00010 0.01474 0.00212 0.01686 -1.07125 D48 -0.02282 0.00004 0.00314 0.00671 0.00986 -0.01296 D49 3.13403 0.00017 0.00518 0.00834 0.01351 -3.13564 D50 2.05556 0.00029 0.00466 0.00558 0.01024 2.06580 D51 -1.07077 0.00042 0.00669 0.00721 0.01390 -1.05687 D52 -2.11781 -0.00007 0.00487 0.00541 0.01028 -2.10752 D53 1.03905 0.00007 0.00691 0.00703 0.01394 1.05299 D54 1.00478 -0.00022 -0.00476 0.00040 -0.00436 1.00042 D55 3.10028 -0.00024 -0.00460 0.00047 -0.00413 3.09615 D56 -1.09140 -0.00016 -0.00381 0.00051 -0.00329 -1.09470 D57 -1.14295 0.00006 -0.00034 -0.00231 -0.00265 -1.14559 D58 0.95255 0.00004 -0.00018 -0.00224 -0.00242 0.95013 D59 3.04406 0.00012 0.00061 -0.00220 -0.00158 3.04247 D60 3.07963 0.00003 -0.00230 -0.00080 -0.00309 3.07654 D61 -1.10805 0.00001 -0.00214 -0.00073 -0.00287 -1.11092 D62 0.98345 0.00009 -0.00135 -0.00069 -0.00203 0.98142 D63 2.39253 -0.00015 -0.00078 -0.00297 -0.00375 2.38878 D64 -0.78629 0.00007 0.00708 -0.00604 0.00104 -0.78525 D65 -1.73706 -0.00005 -0.00362 -0.00118 -0.00481 -1.74187 D66 1.36730 0.00017 0.00424 -0.00426 -0.00002 1.36729 D67 0.33152 0.00002 -0.00109 -0.00255 -0.00364 0.32789 D68 -2.84730 0.00024 0.00678 -0.00562 0.00116 -2.84615 D69 -0.01118 -0.00010 -0.00048 -0.00094 -0.00142 -0.01260 D70 -3.13829 -0.00008 -0.00025 -0.00053 -0.00078 -3.13907 D71 3.10580 -0.00001 -0.00037 -0.00023 -0.00060 3.10519 D72 -0.02132 0.00001 -0.00014 0.00018 0.00004 -0.02128 D73 2.84363 0.00002 -0.00036 0.00069 0.00033 2.84396 D74 -0.30090 0.00002 -0.00065 0.00072 0.00007 -0.30084 D75 -0.31316 0.00000 -0.00060 0.00025 -0.00035 -0.31351 D76 2.82549 0.00000 -0.00088 0.00028 -0.00061 2.82489 D77 3.12730 -0.00001 -0.00070 0.00021 -0.00050 3.12680 D78 -0.03243 -0.00003 -0.00127 0.00006 -0.00120 -0.03364 D79 -0.01138 -0.00001 -0.00042 0.00018 -0.00024 -0.01162 D80 3.11207 -0.00003 -0.00098 0.00004 -0.00095 3.11113 D81 -3.13052 0.00001 0.00072 -0.00015 0.00058 -3.12995 D82 0.00397 0.00003 0.00105 -0.00008 0.00097 0.00494 D83 0.00819 0.00001 0.00045 -0.00012 0.00033 0.00851 D84 -3.14051 0.00003 0.00077 -0.00005 0.00072 -3.13979 D85 0.00665 -0.00000 0.00000 -0.00010 -0.00010 0.00656 D86 3.13910 -0.00001 -0.00008 -0.00016 -0.00024 3.13885 D87 -3.11700 0.00002 0.00057 0.00004 0.00061 -3.11639 D88 0.01544 0.00001 0.00049 -0.00002 0.00046 0.01590 D89 3.13993 0.00001 0.00053 -0.00011 0.00042 3.14034 D90 0.00138 0.00001 0.00040 -0.00004 0.00036 0.00173 D91 0.00745 0.00002 0.00060 -0.00005 0.00055 0.00800 D92 -3.13110 0.00002 0.00047 0.00003 0.00049 -3.13061 D93 3.14012 -0.00001 -0.00050 0.00017 -0.00033 3.13979 D94 0.00151 -0.00002 -0.00064 -0.00000 -0.00064 0.00087 D95 -0.00452 -0.00001 -0.00037 0.00010 -0.00027 -0.00479 D96 3.14005 -0.00002 -0.00051 -0.00007 -0.00058 3.13947 D97 -0.00033 -0.00000 -0.00005 -0.00002 -0.00007 -0.00040 D98 -3.13479 -0.00002 -0.00038 -0.00008 -0.00046 -3.13525 D99 3.13827 0.00001 0.00009 0.00015 0.00024 3.13851 D100 0.00382 -0.00001 -0.00024 0.00009 -0.00015 0.00366 D101 -3.12577 0.00003 0.00065 0.00060 0.00125 -3.12452 D102 0.01294 0.00003 -0.00001 0.00079 0.00078 0.01372 D103 0.00136 -0.00010 -0.00128 -0.00094 -0.00222 -0.00086 D104 3.14006 -0.00010 -0.00194 -0.00074 -0.00268 3.13737 D105 -0.01396 0.00007 -0.00039 0.00080 0.00041 -0.01355 D106 3.12503 -0.00004 -0.00103 -0.00050 -0.00153 3.12350 D107 -3.14081 0.00021 0.00157 0.00238 0.00395 -3.13686 D108 -0.00182 0.00009 0.00093 0.00108 0.00201 0.00019 D109 3.14130 0.00004 0.00061 0.00042 0.00103 -3.14086 D110 -0.00009 0.00004 0.00084 0.00014 0.00098 0.00089 D111 0.00261 0.00004 0.00128 0.00023 0.00150 0.00412 D112 -3.13877 0.00003 0.00150 -0.00006 0.00145 -3.13732 D113 3.14099 0.00003 0.00028 0.00029 0.00057 3.14156 D114 -0.00051 -0.00002 -0.00022 -0.00029 -0.00051 -0.00102 D115 -0.00081 0.00004 0.00005 0.00058 0.00063 -0.00019 D116 3.14088 -0.00002 -0.00044 -0.00001 -0.00045 3.14042 D117 0.00039 -0.00004 -0.00043 -0.00045 -0.00088 -0.00049 D118 -3.14014 -0.00007 -0.00044 -0.00087 -0.00131 -3.14145 D119 -3.14130 0.00001 0.00007 0.00014 0.00022 -3.14108 D120 0.00135 -0.00002 0.00006 -0.00027 -0.00022 0.00114 D121 3.13998 -0.00013 -0.00071 -0.00167 -0.00237 3.13761 D122 0.00096 -0.00002 -0.00008 -0.00039 -0.00046 0.00049 D123 -0.00266 -0.00011 -0.00069 -0.00126 -0.00195 -0.00460 D124 3.14151 0.00000 -0.00006 0.00002 -0.00004 3.14147 Item Value Threshold Converged? Maximum Force 0.001228 0.000002 NO RMS Force 0.000226 0.000001 NO Maximum Displacement 0.101084 0.000006 NO RMS Displacement 0.025795 0.000004 NO Predicted change in Energy=-4.287460D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976086 7.911265 6.658400 2 9 0 -2.010377 10.816648 2.828537 3 9 0 2.335263 9.411210 -0.083309 4 8 0 1.089065 8.424353 4.437749 5 7 0 1.132356 11.180408 5.098624 6 7 0 2.118718 10.898027 5.979361 7 7 0 2.750605 12.564102 4.592760 8 7 0 -0.485034 7.383095 6.489573 9 7 0 3.761927 4.270656 12.011844 10 6 0 3.061726 11.751033 5.635699 11 6 0 1.531987 12.172255 4.282263 12 6 0 -0.102069 10.425670 5.105271 13 6 0 -0.055949 9.191278 4.165284 14 6 0 -1.345695 8.329544 4.365144 15 6 0 -1.354436 7.106882 3.436994 16 6 0 -1.468983 7.872113 5.795719 17 6 0 -2.193415 7.221525 8.025042 18 6 0 -0.871317 7.014413 7.763773 19 6 0 2.981995 4.738242 11.296537 20 6 0 0.123460 6.438225 8.686007 21 6 0 -0.116501 6.380102 10.062702 22 6 0 0.814466 5.821997 10.920676 23 6 0 2.013454 5.316322 10.410113 24 6 0 2.268291 5.377876 9.037938 25 6 0 1.328550 5.935082 8.187411 26 6 0 0.054993 9.656208 2.716757 27 6 0 1.161725 9.312204 1.945055 28 6 0 1.256732 9.759034 0.638716 29 6 0 0.285508 10.548561 0.049751 30 6 0 -0.823579 10.899912 0.808561 31 6 0 -0.915552 10.451249 2.112520 32 1 0 4.006355 11.794310 6.158963 33 1 0 0.908509 12.573027 3.496161 34 1 0 0.955502 8.011318 5.311128 35 1 0 -2.207926 8.958130 4.132800 36 1 0 -2.745023 6.991650 8.923639 37 1 0 -1.032059 6.790110 10.473655 38 1 0 0.622770 5.782711 11.986585 39 1 0 3.199270 4.987127 8.644001 40 1 0 1.521284 5.978567 7.122766 41 1 0 1.943509 8.699470 2.372433 42 1 0 0.400188 10.877452 -0.975849 43 1 0 -1.617846 11.515767 0.404067 44 1 0 -0.923053 11.084843 4.822838 45 1 0 -0.252745 10.100411 6.133973 46 1 0 -0.464416 6.499579 3.608487 47 1 0 -2.238388 6.492979 3.622336 48 1 0 -1.367123 7.416067 2.390509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.903233 0.000000 3 F 8.712687 5.416521 0.000000 4 O 4.660473 4.233106 4.792375 0.000000 5 N 5.477179 3.893892 5.606200 2.834514 0.000000 6 N 5.944651 5.194589 6.246078 3.091249 1.352164 7 N 7.662294 5.369640 5.654986 4.463437 2.188433 8 N 2.552021 5.245869 7.434387 2.787828 4.355487 9 N 9.344208 12.668964 13.219433 9.042362 10.121854 10 C 7.228064 5.871922 6.221701 4.048861 2.082434 11 C 6.642649 4.061938 5.227508 3.777185 1.345329 12 C 4.122428 2.996336 5.821605 2.422738 1.446886 13 C 4.047377 2.872022 4.880247 1.404802 2.497966 14 C 2.844671 2.998108 5.874368 2.437687 3.847877 15 C 3.695164 3.816129 5.596101 2.950921 5.053589 16 C 1.736983 4.215159 7.169665 2.948333 4.265879 17 C 1.719310 6.321557 9.541961 5.009006 5.941164 18 C 2.540915 6.333325 8.809285 4.110167 5.336033 19 C 8.190185 11.557588 12.318920 8.013337 9.128899 20 C 3.986004 7.617992 9.520064 4.787984 6.031209 21 C 4.702230 8.694990 10.869237 6.105117 7.017453 22 C 6.074564 9.920131 11.674030 6.991138 7.918959 23 C 6.760517 10.194366 11.268699 6.795843 7.960889 24 C 6.291562 9.297522 9.973436 5.642104 7.104781 25 C 4.977255 7.980956 9.027832 4.507082 6.090364 26 C 5.269612 2.371681 3.619396 2.355544 3.026085 27 C 6.426487 3.620238 2.345475 2.647090 3.665521 28 C 7.587331 4.072821 1.343700 4.030153 4.682580 29 C 7.827360 3.614500 2.347929 4.940899 5.158245 30 C 6.912735 2.344296 3.604157 4.791409 4.723240 31 C 5.600209 1.358248 4.058467 3.678789 3.693564 32 H 8.005121 6.946124 6.887502 4.778051 3.124271 33 H 6.842650 3.471381 4.984508 4.258014 2.134803 34 H 4.157227 4.778031 5.741376 0.975309 3.181127 35 H 2.839833 2.279082 6.214614 3.353813 4.126599 36 H 2.455686 7.233297 10.620203 6.072568 6.870990 37 H 4.426331 8.695858 11.386769 6.603187 7.269825 38 H 6.772893 10.777006 12.719316 8.011282 8.765776 39 H 7.115351 9.743889 9.822676 5.827524 7.429573 40 H 4.917042 7.370215 8.023286 3.657595 5.595316 41 H 6.572153 4.508180 2.586642 2.251953 3.774273 42 H 8.858851 4.504206 2.586698 5.983250 6.125935 43 H 7.345334 2.553605 4.504861 5.758021 5.451141 44 H 4.201884 2.287235 6.122741 3.357845 2.076029 45 H 3.533266 3.811585 6.769593 2.736202 2.038835 46 H 4.195630 4.651388 5.472217 2.608780 5.165302 47 H 3.431241 4.401843 6.570097 3.932817 5.959306 48 H 4.587906 3.488495 4.879348 3.352714 5.267974 6 7 8 9 10 6 N 0.000000 7 N 2.257820 0.000000 8 N 4.403928 6.396099 0.000000 9 N 9.111149 11.173487 7.630166 0.000000 10 C 1.317189 1.358528 5.691000 9.854012 0.000000 11 C 2.201829 1.317187 5.645940 11.276272 2.085501 12 C 2.432910 3.601848 3.364553 10.025737 3.470956 13 C 3.306516 4.408563 2.975896 10.017844 4.293526 14 C 4.604885 5.896013 2.479859 10.051587 5.722434 15 C 5.735783 6.925923 3.185968 10.380241 6.775317 16 C 4.696965 6.423924 1.299511 8.886683 5.966486 17 C 6.024614 8.047796 2.302681 7.750375 7.337705 18 C 5.216023 7.346611 1.381568 6.858663 6.514070 19 C 8.182943 10.307194 6.490181 1.156976 9.012807 20 C 5.585411 7.821952 2.467259 5.384979 6.794388 21 C 6.487027 8.739703 3.729486 4.826087 7.651561 22 C 7.203038 9.447071 4.874465 3.504972 8.254371 23 C 7.127277 9.322838 5.087694 2.591548 8.080805 24 C 6.312633 8.463692 4.253924 3.507278 7.267868 25 C 5.489141 7.673829 2.875497 4.828864 6.583344 26 C 4.055326 4.386521 4.437658 11.364162 4.684972 27 C 4.439178 4.484387 5.204413 11.555021 4.814431 28 C 5.528365 5.072921 6.550676 12.874251 5.674143 29 C 6.216354 5.547796 7.217008 13.949525 6.352647 30 C 5.949310 5.464840 6.690030 13.801719 6.254699 31 C 4.935470 4.904737 5.362602 12.572794 5.470006 32 H 2.097321 2.149995 6.304022 9.535268 1.080742 33 H 3.230560 2.143811 6.151249 12.230626 3.144780 34 H 3.183190 4.946341 1.964316 8.171179 4.304299 35 H 5.088501 6.148303 3.317148 10.940334 6.150467 36 H 6.898155 8.944868 3.344467 7.699430 8.196378 37 H 6.855731 9.068211 4.064945 5.629918 8.048332 38 H 8.030633 10.255906 5.831433 3.484430 9.050035 39 H 6.573175 8.603743 4.894519 3.488880 7.404000 40 H 5.085803 7.161106 2.529613 5.642741 6.156760 41 H 4.227799 4.529529 4.957974 10.762866 4.605578 42 H 7.164406 6.275242 8.290155 14.954304 7.180494 43 H 6.739987 6.142273 7.442823 14.702860 7.023084 44 H 3.259573 3.966977 4.083235 10.957372 4.121045 45 H 2.506778 4.179141 2.750311 9.200706 3.736114 46 H 5.624942 6.934234 3.013583 9.666772 6.642366 47 H 6.629057 7.917721 3.476723 10.551130 7.732527 48 H 6.095490 6.950386 4.193029 11.347725 6.995562 11 12 13 14 15 11 C 0.000000 12 C 2.529435 0.000000 13 C 3.379564 1.552234 0.000000 14 C 4.801495 2.547183 1.563961 0.000000 15 C 5.891003 3.919940 2.561480 1.535071 0.000000 16 C 5.457801 2.977554 2.528869 1.506980 2.482395 17 C 7.238559 4.813038 4.831813 3.916783 4.665535 18 C 6.670841 4.392727 4.284004 3.674954 4.354649 19 C 10.323135 8.954891 8.939430 8.925837 9.283723 20 C 7.365868 5.363977 5.296076 4.940178 5.493943 21 C 8.347456 6.398668 6.533446 6.146008 6.779432 22 C 9.214616 7.473472 7.599013 7.343643 7.896871 23 C 9.207941 7.663043 7.635156 7.543543 7.948155 24 C 8.325994 6.823833 6.609606 6.603654 6.890877 25 C 7.361650 5.631308 5.356972 5.243545 5.580143 26 C 3.311014 2.514308 1.525352 2.537547 3.000715 27 C 3.712078 3.581055 2.535108 3.620720 3.663386 28 C 4.378908 4.716022 3.805543 4.764697 4.656444 29 C 4.701515 5.071844 4.347001 5.119324 5.099802 30 C 4.385676 4.382602 3.843992 4.419126 4.645163 31 C 3.695956 3.101446 2.557398 3.124255 3.623761 32 H 3.128473 4.456747 5.220427 6.623205 7.623594 33 H 1.080417 2.867341 3.579684 4.883003 5.916347 34 H 4.324846 2.643848 1.930880 2.508319 3.109051 35 H 4.933547 2.744815 2.164814 1.092038 2.153999 36 H 8.165406 5.775607 5.891640 4.952570 5.661297 37 H 8.595065 6.549940 6.820113 6.307308 7.051161 38 H 10.050350 8.332764 8.558723 8.273306 8.874587 39 H 8.569168 7.280055 6.951995 7.080754 7.234813 40 H 6.813981 5.146094 4.642830 4.620730 4.809134 41 H 3.984599 3.825253 2.730206 3.863497 3.813931 42 H 5.532199 6.118529 5.429778 6.169777 6.063752 43 H 5.039130 5.058381 4.689299 5.090797 5.357826 44 H 2.738961 1.090088 2.183996 2.824851 4.234481 45 H 3.302520 1.089369 2.177381 2.731165 4.177156 46 H 6.051351 4.217328 2.778869 2.167478 1.091038 47 H 6.848752 4.714766 3.512641 2.172933 1.092062 48 H 5.882593 4.245941 2.832027 2.175796 1.091278 16 17 18 19 20 16 C 0.000000 17 C 2.432683 0.000000 18 C 2.228473 1.363488 0.000000 19 C 7.738951 6.607136 5.701701 0.000000 20 C 3.598009 2.533445 1.473801 4.228006 0.000000 21 C 4.718310 3.028799 2.501434 3.717356 1.398660 22 C 5.973467 4.403490 3.772235 2.452342 2.418879 23 C 6.320765 5.197702 4.267146 1.434572 2.793436 24 C 5.540796 4.932729 3.762830 2.453523 2.418366 25 C 4.159143 3.753070 2.486733 3.719270 1.397853 26 C 3.871112 6.257868 5.771439 10.313407 6.781744 27 C 4.880790 7.252182 6.578039 10.568100 7.401229 28 C 6.130635 8.538166 7.926410 11.906890 8.779007 29 C 6.577063 8.989966 8.563561 12.942992 9.565878 30 C 5.869911 8.214900 7.967079 12.745439 9.102619 31 C 4.530362 6.857256 6.614413 11.496760 7.771398 32 H 6.744992 7.926523 7.015307 8.788179 7.081700 33 H 5.747959 7.666242 7.230387 11.248514 8.073822 34 H 2.476356 4.231404 3.216607 7.116518 3.815327 35 H 2.119144 4.262107 4.329957 9.801116 5.702366 36 H 3.491042 1.079162 2.203765 6.596002 2.931031 37 H 4.821277 2.744189 2.723896 4.582568 2.157483 38 H 6.860602 5.069015 4.645593 2.670772 3.401886 39 H 6.182916 5.869983 4.631886 2.673032 3.401185 40 H 3.779983 4.019706 2.684848 4.592652 2.146840 41 H 4.903929 7.158942 6.311039 9.818830 6.948887 42 H 7.640681 10.055278 9.639543 13.963061 10.636483 43 H 6.509093 8.766474 8.659375 13.628620 9.869352 44 H 3.400908 5.176211 5.021970 9.871045 6.132725 45 H 2.561047 3.953520 3.544328 8.115939 4.479510 46 H 2.770739 4.797562 4.206783 8.607332 5.111807 47 H 2.686557 4.462804 4.392297 9.445891 5.587672 48 H 3.437123 5.698120 5.411018 10.266592 6.543035 21 22 23 24 25 21 C 0.000000 22 C 1.383583 0.000000 23 C 2.406040 1.397839 0.000000 24 C 2.782414 2.419825 1.396994 0.000000 25 C 2.408927 2.783489 2.406732 1.384553 0.000000 26 C 8.045197 9.087479 9.047536 7.947336 6.737713 27 C 8.725095 9.636593 9.399454 8.186112 7.099282 28 C 10.105170 11.018828 10.760600 9.527053 8.462302 29 C 10.853425 11.865800 11.734531 10.557221 9.412419 30 C 10.323166 11.433428 11.463639 10.381483 9.150334 31 C 8.967615 10.099829 10.188062 9.156276 7.895319 32 H 7.845430 8.278321 8.000517 7.244308 6.753947 33 H 9.084186 10.035372 10.083819 9.183164 8.139200 34 H 5.136878 6.023292 5.863609 4.748426 3.566921 35 H 6.795883 8.065076 8.395682 7.544211 6.171333 36 H 2.929264 4.245729 5.259224 5.267889 4.272279 37 H 1.084082 2.132305 3.383968 3.866264 3.395652 38 H 2.145862 1.083722 2.153320 3.400904 3.867178 39 H 3.866191 3.401110 2.152599 1.083787 2.146319 40 H 3.389218 3.866294 3.389314 2.141666 1.082824 41 H 8.292367 9.089943 8.720945 7.454357 6.467920 42 H 11.930747 12.932771 12.773759 11.576315 10.452474 43 H 11.041663 12.203862 12.318296 11.283594 10.020266 44 H 7.088109 8.240155 8.550822 7.779539 6.550580 45 H 5.412409 6.508171 6.805037 6.090235 4.905819 46 H 6.464689 7.454044 7.334988 6.181007 4.949740 47 H 6.781847 7.939515 8.095467 7.133187 5.820155 48 H 7.842183 8.947857 8.952725 7.845940 6.562320 26 27 28 29 30 26 C 0.000000 27 C 1.392379 0.000000 28 C 2.402708 1.383909 0.000000 29 C 2.821764 2.426625 1.383297 0.000000 30 C 2.441290 2.784576 2.378685 1.388997 0.000000 31 C 1.392534 2.374984 2.714790 2.388940 1.382052 32 H 5.659818 5.657720 6.494298 7.260790 7.263265 33 H 3.137482 3.619808 4.025520 4.045285 3.608689 34 H 3.201147 3.614593 4.997668 5.879505 5.637571 35 H 2.759220 4.033131 4.985371 5.041624 4.091148 36 H 7.312000 8.327562 9.607935 10.029039 9.209829 37 H 8.340603 9.160277 10.525165 11.158840 10.504664 38 H 10.062608 10.657398 12.041063 12.857491 12.378445 39 H 8.174290 8.230052 9.519933 10.643340 10.608414 40 H 5.923510 6.168558 7.510314 8.511141 8.341894 41 H 2.144854 1.081333 2.144787 3.400435 3.865800 42 H 3.904604 3.400238 2.142743 1.083133 2.163846 43 H 3.406594 3.867344 3.377036 2.164205 1.083400 44 H 2.726381 3.971170 4.900624 4.952835 4.019766 45 H 3.459680 4.490995 5.709020 6.124403 5.415262 46 H 3.321035 3.649959 4.733491 5.442541 5.227955 47 H 4.010697 4.724624 5.637816 5.964995 5.416648 48 H 2.673403 3.191996 3.929744 4.245333 3.864605 31 32 33 34 35 31 C 0.000000 32 H 6.511735 0.000000 33 H 3.121474 4.158553 0.000000 34 H 4.436801 4.933312 4.909736 0.000000 35 H 2.825095 7.125065 4.815076 3.506022 0.000000 36 H 7.855388 8.734420 8.599860 5.271039 5.206501 37 H 9.128312 8.309284 9.267867 5.665106 6.803633 38 H 11.029907 9.030457 10.875539 7.045504 8.931858 39 H 9.457729 7.291402 9.449535 5.028744 8.084403 40 H 7.144622 6.397450 7.550805 2.781046 5.632469 41 H 3.363111 5.307653 4.163944 3.175790 4.516659 42 H 3.383910 8.046777 4.809599 6.931751 6.048500 43 H 2.131954 8.051587 4.130534 6.556107 4.559951 44 H 2.783401 5.156320 2.707283 3.635101 2.578752 45 H 4.090780 4.583651 3.797420 2.549754 3.021958 46 H 4.249370 7.384234 6.227705 2.683376 3.059283 47 H 4.438169 8.575279 6.847326 3.918967 2.517633 48 H 3.081157 7.889521 5.744145 3.778747 2.473962 36 37 38 39 40 36 H 0.000000 37 H 2.318926 0.000000 38 H 4.710118 2.458103 0.000000 39 H 6.279406 4.950002 4.294668 0.000000 40 H 4.740344 4.290294 4.949993 2.472397 0.000000 41 H 8.235125 8.839087 10.133300 7.395336 5.490651 42 H 11.090161 12.241276 13.929488 11.622061 9.531185 43 H 9.711914 11.138742 13.116518 11.563921 9.255033 44 H 6.073745 7.098475 9.045521 8.293188 6.110525 45 H 4.863957 5.513461 7.325444 6.660504 4.595050 46 H 5.804666 6.894719 8.478703 6.408315 4.069964 47 H 5.348753 6.963051 8.868561 7.553332 5.162631 48 H 6.690331 8.114268 9.935402 8.115285 5.727439 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948661 2.526673 0.000000 44 H 4.462250 5.951366 4.493770 0.000000 45 H 4.575516 7.181900 6.057934 1.771298 0.000000 46 H 3.487901 6.397613 6.063073 4.765464 4.403280 47 H 4.890719 6.879607 5.997561 4.925092 4.823346 48 H 3.550737 5.141686 4.562495 4.424178 4.739311 46 47 48 46 H 0.000000 47 H 1.774039 0.000000 48 H 1.771525 1.768783 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2309653 0.0724238 0.0653349 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.1662118519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.007780 0.000725 0.001625 Rot= 1.000000 0.000072 -0.000145 0.000081 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3004 2534. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2787 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649077 A.U. after 10 cycles NFock= 10 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 -0.000037663 0.000076133 -0.000040297 2 9 -0.000178860 -0.000084092 0.000032901 3 9 -0.000229073 0.000076478 0.000123593 4 8 -0.000408488 -0.000069882 0.000316757 5 7 -0.000198769 -0.000417211 0.000126349 6 7 -0.000040351 0.000003909 -0.000080926 7 7 -0.000213124 -0.000141500 0.000016685 8 7 0.000052188 0.000063260 -0.000138092 9 7 -0.000134623 0.000063863 -0.000077747 10 6 0.000015497 0.000093064 -0.000056402 11 6 0.000215464 0.000233373 0.000077285 12 6 0.000208249 0.000109469 0.000044379 13 6 0.000077564 0.000023120 0.000062496 14 6 0.000222415 0.000063138 0.000043750 15 6 -0.000006241 -0.000002936 0.000037437 16 6 -0.000017571 -0.000116896 0.000029641 17 6 -0.000021987 0.000038063 0.000000713 18 6 0.000110576 -0.000039391 -0.000099351 19 6 0.000228892 -0.000114081 0.000128215 20 6 0.000054658 -0.000005098 -0.000008601 21 6 0.000090858 -0.000060375 -0.000120767 22 6 0.000027959 0.000008386 -0.000193414 23 6 0.000010641 -0.000013339 0.000061867 24 6 -0.000189469 0.000064097 0.000098000 25 6 -0.000103257 0.000035860 0.000050004 26 6 -0.000002862 -0.000035798 -0.000096597 27 6 -0.000035890 -0.000066802 -0.000013261 28 6 0.000218879 -0.000052719 -0.000177247 29 6 0.000032051 -0.000014459 -0.000008641 30 6 0.000007894 -0.000022071 0.000036024 31 6 0.000085984 0.000047375 -0.000063993 32 1 -0.000002068 0.000002803 -0.000004225 33 1 0.000021221 -0.000002840 -0.000077427 34 1 0.000119228 0.000071853 -0.000106849 35 1 -0.000061378 0.000162345 -0.000086294 36 1 0.000011625 0.000000914 -0.000013309 37 1 -0.000031738 0.000038269 -0.000015295 38 1 0.000056053 -0.000025010 0.000016594 39 1 0.000014714 -0.000005086 0.000050486 40 1 -0.000039176 0.000038000 -0.000016159 41 1 -0.000003952 0.000049397 0.000033320 42 1 0.000026030 -0.000014590 0.000013527 43 1 -0.000025590 0.000001600 0.000021685 44 1 0.000013042 0.000008040 -0.000043130 45 1 0.000024663 -0.000042181 0.000100866 46 1 0.000016538 0.000020456 -0.000006683 47 1 -0.000013805 -0.000044217 0.000010129 48 1 0.000033052 -0.000002690 0.000012006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417211 RMS 0.000101452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410049 RMS 0.000080680 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= -4.06D-05 DEPred=-4.29D-05 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 7.29D-02 DXNew= 4.2426D-01 2.1875D-01 Trust test= 9.47D-01 RLast= 7.29D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00238 0.00303 0.00638 0.00844 0.00902 Eigenvalues --- 0.01098 0.01114 0.01268 0.01537 0.01624 Eigenvalues --- 0.01647 0.01689 0.01754 0.01811 0.01974 Eigenvalues --- 0.02076 0.02124 0.02131 0.02177 0.02183 Eigenvalues --- 0.02212 0.02213 0.02218 0.02223 0.02238 Eigenvalues --- 0.02243 0.02246 0.02262 0.02264 0.02273 Eigenvalues --- 0.02282 0.02297 0.02302 0.02384 0.02482 Eigenvalues --- 0.02541 0.02574 0.03107 0.04181 0.04482 Eigenvalues --- 0.04980 0.05369 0.05379 0.05561 0.05610 Eigenvalues --- 0.05877 0.06632 0.07533 0.09590 0.12736 Eigenvalues --- 0.15715 0.15945 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16151 0.16940 Eigenvalues --- 0.17422 0.18938 0.20756 0.21986 0.22048 Eigenvalues --- 0.22376 0.22889 0.23107 0.23512 0.23687 Eigenvalues --- 0.23810 0.23982 0.24603 0.24750 0.24989 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25167 Eigenvalues --- 0.25919 0.26374 0.27640 0.28972 0.29432 Eigenvalues --- 0.30757 0.30984 0.32884 0.34522 0.34590 Eigenvalues --- 0.34661 0.34714 0.34885 0.35023 0.35240 Eigenvalues --- 0.35470 0.35518 0.35533 0.35577 0.35616 Eigenvalues --- 0.35650 0.35730 0.35866 0.35916 0.36101 Eigenvalues --- 0.37172 0.38647 0.40278 0.42171 0.42784 Eigenvalues --- 0.43352 0.43507 0.44634 0.46027 0.46063 Eigenvalues --- 0.46915 0.47083 0.47190 0.47229 0.47431 Eigenvalues --- 0.48228 0.48377 0.48582 0.50124 0.51939 Eigenvalues --- 0.52372 0.53161 0.54076 0.56179 0.59686 Eigenvalues --- 0.63104 0.65061 1.29946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.28130021D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75961 0.19994 0.00151 -0.18249 0.22143 Iteration 1 RMS(Cart)= 0.00891794 RMS(Int)= 0.00001449 Iteration 2 RMS(Cart)= 0.00002609 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28242 -0.00005 0.00012 -0.00031 -0.00019 3.28223 R2 3.24903 0.00004 0.00013 0.00006 0.00019 3.24921 R3 2.56672 0.00014 0.00013 0.00012 0.00025 2.56697 R4 2.53923 -0.00027 -0.00039 -0.00008 -0.00047 2.53876 R5 2.65469 -0.00020 -0.00036 -0.00003 -0.00040 2.65430 R6 1.84307 -0.00014 -0.00017 -0.00001 -0.00018 1.84288 R7 2.55522 -0.00008 -0.00018 -0.00009 -0.00027 2.55495 R8 2.54230 0.00015 0.00038 0.00001 0.00039 2.54269 R9 2.73422 -0.00029 -0.00038 -0.00037 -0.00076 2.73346 R10 2.48913 0.00003 -0.00004 0.00006 0.00002 2.48915 R11 2.56725 -0.00009 -0.00003 -0.00013 -0.00017 2.56708 R12 2.48912 -0.00023 -0.00048 -0.00009 -0.00056 2.48856 R13 2.45572 -0.00014 -0.00006 -0.00010 -0.00016 2.45556 R14 2.61078 -0.00014 -0.00005 -0.00026 -0.00031 2.61047 R15 2.18637 -0.00016 -0.00005 -0.00008 -0.00013 2.18624 R16 2.04231 -0.00000 -0.00007 0.00000 -0.00007 2.04224 R17 2.04169 0.00004 0.00003 0.00008 0.00011 2.04180 R18 2.93330 -0.00006 0.00012 -0.00050 -0.00038 2.93292 R19 2.05997 0.00001 0.00008 0.00011 0.00019 2.06016 R20 2.05861 0.00010 0.00002 0.00030 0.00032 2.05893 R21 2.95546 -0.00040 0.00032 -0.00137 -0.00106 2.95440 R22 2.88250 0.00005 -0.00018 0.00019 0.00000 2.88250 R23 2.90086 -0.00001 -0.00002 0.00003 0.00001 2.90088 R24 2.84778 -0.00029 0.00014 -0.00090 -0.00076 2.84702 R25 2.06365 0.00016 0.00012 0.00019 0.00031 2.06396 R26 2.06176 0.00000 -0.00004 0.00005 0.00001 2.06177 R27 2.06370 0.00004 0.00006 0.00008 0.00014 2.06384 R28 2.06222 -0.00001 0.00001 -0.00008 -0.00007 2.06214 R29 2.57662 0.00009 -0.00003 0.00017 0.00014 2.57676 R30 2.03932 -0.00002 -0.00003 -0.00003 -0.00006 2.03926 R31 2.78508 -0.00004 0.00001 -0.00009 -0.00007 2.78501 R32 2.71095 0.00012 0.00010 0.00022 0.00032 2.71126 R33 2.64308 -0.00014 -0.00012 -0.00021 -0.00033 2.64276 R34 2.64156 -0.00019 -0.00013 -0.00033 -0.00046 2.64110 R35 2.61459 0.00003 0.00001 0.00008 0.00009 2.61468 R36 2.04862 0.00004 0.00005 0.00005 0.00010 2.04872 R37 2.64153 -0.00012 -0.00010 -0.00021 -0.00032 2.64122 R38 2.04794 0.00001 0.00001 -0.00000 0.00001 2.04795 R39 2.63994 -0.00010 -0.00009 -0.00015 -0.00024 2.63970 R40 2.61643 0.00004 0.00002 0.00011 0.00013 2.61656 R41 2.04806 -0.00000 0.00000 -0.00003 -0.00003 2.04803 R42 2.04624 0.00001 0.00000 0.00003 0.00003 2.04627 R43 2.63121 -0.00002 -0.00008 -0.00002 -0.00010 2.63112 R44 2.63151 0.00001 -0.00002 0.00005 0.00003 2.63153 R45 2.61521 0.00003 0.00003 -0.00000 0.00003 2.61524 R46 2.04342 -0.00002 0.00003 -0.00004 -0.00001 2.04341 R47 2.61405 -0.00003 0.00004 -0.00012 -0.00008 2.61397 R48 2.62482 0.00005 0.00002 0.00010 0.00012 2.62494 R49 2.04682 -0.00001 -0.00001 -0.00004 -0.00005 2.04678 R50 2.61170 -0.00004 -0.00002 -0.00006 -0.00008 2.61162 R51 2.04733 0.00001 0.00001 0.00002 0.00003 2.04736 A1 1.56156 -0.00015 -0.00001 -0.00049 -0.00050 1.56105 A2 1.86843 0.00015 0.00037 0.00103 0.00140 1.86983 A3 1.90978 -0.00005 0.00015 0.00003 0.00018 1.90996 A4 2.10648 0.00006 -0.00052 0.00049 -0.00003 2.10645 A5 2.26633 -0.00001 0.00036 -0.00049 -0.00013 2.26620 A6 1.78960 -0.00001 -0.00051 -0.00006 -0.00056 1.78903 A7 1.78728 0.00006 -0.00034 0.00002 -0.00031 1.78697 A8 1.96184 -0.00007 0.00023 -0.00041 -0.00018 1.96166 A9 2.00857 -0.00000 0.00060 0.00003 0.00062 2.00919 A10 2.12394 0.00001 -0.00029 -0.00001 -0.00030 2.12364 A11 2.15065 -0.00000 -0.00031 -0.00001 -0.00031 2.15034 A12 1.92955 0.00000 0.00010 -0.00002 0.00007 1.92962 A13 2.14548 0.00003 0.00008 0.00021 0.00029 2.14577 A14 2.20812 -0.00004 -0.00017 -0.00018 -0.00035 2.20777 A15 1.96783 -0.00004 0.00017 -0.00006 0.00011 1.96794 A16 1.90279 0.00002 0.00033 -0.00024 0.00009 1.90288 A17 1.85260 -0.00001 -0.00052 0.00013 -0.00039 1.85221 A18 1.92448 0.00001 -0.00005 -0.00003 -0.00008 1.92440 A19 1.91614 0.00000 -0.00011 -0.00012 -0.00023 1.91591 A20 1.89763 0.00002 0.00017 0.00034 0.00051 1.89814 A21 1.91868 -0.00012 0.00018 -0.00063 -0.00046 1.91822 A22 1.92471 -0.00001 0.00069 -0.00118 -0.00049 1.92422 A23 1.86638 0.00011 -0.00064 0.00119 0.00056 1.86694 A24 1.91376 0.00003 0.00042 -0.00078 -0.00036 1.91340 A25 1.91223 0.00016 0.00004 0.00088 0.00093 1.91316 A26 1.92760 -0.00017 -0.00072 0.00057 -0.00015 1.92745 A27 1.94581 0.00013 -0.00013 0.00026 0.00013 1.94594 A28 1.93481 -0.00023 0.00105 -0.00273 -0.00168 1.93313 A29 1.88260 -0.00002 -0.00049 0.00062 0.00014 1.88274 A30 1.90895 -0.00001 -0.00002 -0.00060 -0.00062 1.90833 A31 1.90215 -0.00001 -0.00020 0.00114 0.00094 1.90309 A32 1.88820 0.00014 -0.00024 0.00143 0.00119 1.88939 A33 1.92161 -0.00003 -0.00022 -0.00009 -0.00031 1.92130 A34 1.92809 0.00004 0.00024 0.00012 0.00037 1.92845 A35 1.93287 -0.00000 -0.00010 0.00011 0.00001 1.93288 A36 1.89728 -0.00000 0.00012 -0.00013 -0.00001 1.89727 A37 1.89433 -0.00001 -0.00012 -0.00015 -0.00028 1.89406 A38 1.88874 0.00001 0.00008 0.00014 0.00022 1.88896 A39 1.98260 0.00019 -0.00014 0.00071 0.00056 1.98317 A40 2.13603 0.00022 -0.00037 0.00101 0.00063 2.13666 A41 2.16415 -0.00041 0.00047 -0.00159 -0.00112 2.16303 A42 1.92840 0.00004 0.00006 0.00025 0.00030 1.92870 A43 2.11139 -0.00002 0.00013 -0.00024 -0.00011 2.11128 A44 2.24315 -0.00002 -0.00019 0.00001 -0.00018 2.24297 A45 1.99029 -0.00002 -0.00013 -0.00005 -0.00018 1.99011 A46 2.08602 -0.00002 0.00007 -0.00011 -0.00004 2.08598 A47 2.20677 0.00004 0.00006 0.00016 0.00023 2.20700 A48 2.11340 0.00005 0.00009 0.00013 0.00022 2.11363 A49 2.09372 0.00001 0.00004 0.00001 0.00005 2.09377 A50 2.07605 -0.00005 -0.00013 -0.00014 -0.00028 2.07578 A51 2.10795 0.00004 0.00007 0.00009 0.00017 2.10812 A52 2.09706 -0.00005 -0.00015 -0.00017 -0.00032 2.09674 A53 2.07802 0.00002 0.00007 0.00007 0.00015 2.07817 A54 2.09044 0.00007 0.00015 0.00017 0.00032 2.09076 A55 2.10078 0.00003 0.00014 0.00014 0.00028 2.10106 A56 2.09192 -0.00010 -0.00028 -0.00032 -0.00060 2.09132 A57 2.09345 0.00008 0.00013 0.00018 0.00031 2.09376 A58 2.09615 0.00008 0.00017 0.00020 0.00038 2.09653 A59 2.09358 -0.00016 -0.00030 -0.00039 -0.00069 2.09289 A60 2.09128 0.00010 0.00022 0.00028 0.00050 2.09178 A61 2.09190 -0.00011 -0.00029 -0.00032 -0.00061 2.09129 A62 2.10000 0.00000 0.00007 0.00004 0.00011 2.10011 A63 2.10700 -0.00000 -0.00000 -0.00002 -0.00002 2.10698 A64 2.08253 -0.00005 -0.00017 -0.00018 -0.00035 2.08218 A65 2.09363 0.00006 0.00018 0.00020 0.00038 2.09401 A66 2.10462 0.00003 -0.00021 0.00004 -0.00017 2.10444 A67 2.13576 -0.00006 0.00006 -0.00006 0.00000 2.13576 A68 2.04266 0.00003 0.00015 0.00002 0.00017 2.04283 A69 2.09205 -0.00001 -0.00001 -0.00003 -0.00004 2.09201 A70 2.08933 -0.00003 -0.00017 -0.00001 -0.00018 2.08915 A71 2.10180 0.00003 0.00017 0.00004 0.00021 2.10202 A72 2.07002 0.00004 0.00015 -0.00000 0.00015 2.07017 A73 2.07432 -0.00002 -0.00001 -0.00008 -0.00009 2.07423 A74 2.13884 -0.00002 -0.00014 0.00008 -0.00006 2.13879 A75 2.06280 0.00001 0.00012 -0.00007 0.00005 2.06285 A76 2.09685 -0.00003 -0.00023 0.00002 -0.00021 2.09664 A77 2.12353 0.00002 0.00010 0.00006 0.00016 2.12369 A78 2.07882 0.00001 -0.00002 0.00005 0.00003 2.07885 A79 2.12376 0.00003 0.00014 0.00005 0.00018 2.12394 A80 2.08060 -0.00004 -0.00012 -0.00010 -0.00022 2.08039 A81 2.07904 0.00000 0.00009 0.00002 0.00011 2.07915 A82 2.05294 0.00002 0.00002 0.00003 0.00005 2.05299 A83 2.15119 -0.00002 -0.00011 -0.00004 -0.00015 2.15104 A84 3.14092 -0.00007 -0.00077 -0.00095 -0.00172 3.13920 A85 3.14341 0.00002 0.00110 -0.00163 -0.00053 3.14288 D1 -0.00020 -0.00001 0.00085 -0.00270 -0.00185 -0.00206 D2 3.11204 0.00002 -0.00070 0.00182 0.00112 3.11316 D3 0.00719 -0.00000 -0.00064 0.00187 0.00124 0.00842 D4 -3.11269 0.00000 -0.00009 0.00086 0.00077 -3.11192 D5 1.21918 -0.00011 -0.00429 0.00219 -0.00210 1.21707 D6 -0.89301 -0.00007 -0.00538 0.00434 -0.00104 -0.89405 D7 -2.98942 0.00007 -0.00452 0.00359 -0.00092 -2.99034 D8 0.00259 0.00001 -0.00008 0.00040 0.00032 0.00292 D9 3.11028 0.00002 -0.00024 0.00143 0.00119 3.11147 D10 -0.00408 0.00000 -0.00009 0.00002 -0.00008 -0.00416 D11 -3.13715 -0.00003 -0.00021 -0.00085 -0.00106 -3.13821 D12 -3.10770 -0.00002 0.00012 -0.00117 -0.00105 -3.10875 D13 0.04242 -0.00005 0.00000 -0.00204 -0.00204 0.04038 D14 -1.58255 0.00001 -0.00034 0.00073 0.00038 -1.58216 D15 2.55724 0.00001 -0.00063 0.00098 0.00035 2.55759 D16 0.51594 -0.00002 -0.00072 0.00063 -0.00009 0.51585 D17 1.51740 0.00002 -0.00056 0.00202 0.00146 1.51885 D18 -0.62600 0.00003 -0.00085 0.00227 0.00142 -0.62458 D19 -2.66730 -0.00000 -0.00093 0.00192 0.00098 -2.66632 D20 -0.00036 -0.00001 0.00022 -0.00070 -0.00048 -0.00085 D21 3.13396 0.00000 -0.00001 0.00008 0.00007 3.13403 D22 -0.00198 0.00001 -0.00028 0.00072 0.00044 -0.00154 D23 -3.13618 -0.00000 -0.00004 -0.00008 -0.00012 -3.13630 D24 0.00356 -0.00001 0.00021 -0.00041 -0.00020 0.00335 D25 3.13624 0.00003 0.00033 0.00050 0.00083 3.13707 D26 -0.00684 0.00002 -0.00082 0.00275 0.00193 -0.00490 D27 -3.11854 -0.00002 0.00078 -0.00190 -0.00112 -3.11966 D28 0.01272 -0.00002 0.00031 -0.00127 -0.00096 0.01176 D29 3.14033 -0.00001 0.00019 -0.00110 -0.00091 3.13942 D30 0.89612 0.00006 -0.00481 0.00013 -0.00468 0.89144 D31 3.01487 -0.00001 -0.00357 -0.00224 -0.00581 3.00906 D32 -1.15010 -0.00010 -0.00416 -0.00147 -0.00563 -1.15573 D33 3.02734 0.00006 -0.00430 -0.00024 -0.00454 3.02280 D34 -1.13709 -0.00001 -0.00306 -0.00261 -0.00567 -1.14276 D35 0.98113 -0.00010 -0.00366 -0.00184 -0.00550 0.97563 D36 -1.16546 0.00009 -0.00419 0.00009 -0.00410 -1.16956 D37 0.95329 0.00002 -0.00295 -0.00228 -0.00523 0.94806 D38 3.07151 -0.00007 -0.00355 -0.00151 -0.00506 3.06645 D39 -1.04263 -0.00004 -0.00122 -0.00002 -0.00123 -1.04387 D40 1.08853 -0.00012 -0.00059 -0.00252 -0.00311 1.08541 D41 -3.13036 -0.00009 -0.00058 -0.00197 -0.00255 -3.13292 D42 3.12543 0.00010 -0.00215 0.00204 -0.00012 3.12531 D43 -1.02659 0.00002 -0.00153 -0.00047 -0.00200 -1.02859 D44 1.03770 0.00005 -0.00152 0.00008 -0.00144 1.03627 D45 1.01649 -0.00002 -0.00202 0.00108 -0.00094 1.01555 D46 -3.13554 -0.00010 -0.00140 -0.00143 -0.00282 -3.13836 D47 -1.07125 -0.00006 -0.00138 -0.00087 -0.00226 -1.07350 D48 -0.01296 -0.00008 -0.00483 -0.00147 -0.00630 -0.01927 D49 -3.13564 -0.00012 -0.00529 -0.00100 -0.00629 3.14126 D50 2.06580 -0.00008 -0.00496 -0.00105 -0.00602 2.05979 D51 -1.05687 -0.00012 -0.00542 -0.00058 -0.00600 -1.06287 D52 -2.10752 -0.00005 -0.00487 -0.00109 -0.00597 -2.11349 D53 1.05299 -0.00008 -0.00533 -0.00062 -0.00595 1.04704 D54 1.00042 -0.00010 0.00029 -0.00321 -0.00293 0.99750 D55 3.09615 -0.00010 0.00045 -0.00335 -0.00291 3.09324 D56 -1.09470 -0.00007 0.00064 -0.00303 -0.00239 -1.09708 D57 -1.14559 0.00011 -0.00095 0.00049 -0.00045 -1.14604 D58 0.95013 0.00011 -0.00078 0.00035 -0.00043 0.94970 D59 3.04247 0.00014 -0.00059 0.00068 0.00009 3.04256 D60 3.07654 -0.00005 -0.00052 -0.00155 -0.00207 3.07446 D61 -1.11092 -0.00005 -0.00036 -0.00169 -0.00206 -1.11298 D62 0.98142 -0.00002 -0.00017 -0.00137 -0.00154 0.97988 D63 2.38878 -0.00006 -0.00204 -0.00160 -0.00364 2.38514 D64 -0.78525 -0.00003 -0.00377 0.00344 -0.00033 -0.78558 D65 -1.74187 -0.00006 -0.00151 -0.00352 -0.00503 -1.74690 D66 1.36729 -0.00002 -0.00324 0.00152 -0.00172 1.36557 D67 0.32789 -0.00000 -0.00191 -0.00166 -0.00356 0.32432 D68 -2.84615 0.00004 -0.00364 0.00338 -0.00025 -2.84640 D69 -0.01260 0.00001 0.00033 -0.00078 -0.00045 -0.01305 D70 -3.13907 0.00000 0.00047 -0.00097 -0.00050 -3.13957 D71 3.10519 0.00000 -0.00026 0.00032 0.00006 3.10526 D72 -0.02128 -0.00000 -0.00012 0.00014 0.00001 -0.02126 D73 2.84396 0.00000 -0.00014 0.00070 0.00056 2.84452 D74 -0.30084 0.00000 -0.00025 0.00075 0.00050 -0.30034 D75 -0.31351 0.00001 -0.00028 0.00090 0.00061 -0.31289 D76 2.82489 0.00001 -0.00040 0.00094 0.00055 2.82543 D77 3.12680 -0.00000 -0.00015 -0.00001 -0.00016 3.12664 D78 -0.03364 -0.00001 -0.00035 -0.00019 -0.00054 -0.03418 D79 -0.01162 -0.00000 -0.00004 -0.00006 -0.00009 -0.01171 D80 3.11113 -0.00001 -0.00024 -0.00024 -0.00048 3.11065 D81 -3.12995 0.00000 0.00017 0.00005 0.00022 -3.12973 D82 0.00494 0.00001 0.00023 0.00024 0.00047 0.00541 D83 0.00851 0.00000 0.00006 0.00009 0.00016 0.00867 D84 -3.13979 0.00001 0.00012 0.00029 0.00041 -3.13938 D85 0.00656 -0.00000 -0.00002 -0.00004 -0.00006 0.00650 D86 3.13885 -0.00000 -0.00008 -0.00008 -0.00016 3.13869 D87 -3.11639 0.00001 0.00018 0.00014 0.00032 -3.11607 D88 0.01590 0.00000 0.00012 0.00011 0.00022 0.01612 D89 3.14034 0.00000 0.00005 0.00009 0.00014 3.14048 D90 0.00173 0.00000 0.00006 0.00010 0.00016 0.00190 D91 0.00800 0.00000 0.00011 0.00012 0.00023 0.00823 D92 -3.13061 0.00000 0.00012 0.00014 0.00026 -3.13035 D93 3.13979 -0.00000 -0.00003 -0.00005 -0.00008 3.13971 D94 0.00087 -0.00001 -0.00012 -0.00018 -0.00031 0.00056 D95 -0.00479 -0.00000 -0.00004 -0.00006 -0.00010 -0.00489 D96 3.13947 -0.00001 -0.00013 -0.00019 -0.00033 3.13914 D97 -0.00040 -0.00000 -0.00002 -0.00004 -0.00006 -0.00046 D98 -3.13525 -0.00001 -0.00008 -0.00023 -0.00031 -3.13556 D99 3.13851 0.00000 0.00007 0.00010 0.00017 3.13868 D100 0.00366 -0.00000 0.00001 -0.00010 -0.00008 0.00358 D101 -3.12452 -0.00001 -0.00003 0.00011 0.00008 -3.12443 D102 0.01372 -0.00004 -0.00060 -0.00020 -0.00079 0.01293 D103 -0.00086 0.00003 0.00040 -0.00033 0.00007 -0.00079 D104 3.13737 -0.00001 -0.00017 -0.00064 -0.00081 3.13657 D105 -0.01355 -0.00007 -0.00050 -0.00071 -0.00122 -0.01476 D106 3.12350 0.00002 0.00006 0.00006 0.00012 3.12362 D107 -3.13686 -0.00011 -0.00094 -0.00026 -0.00120 -3.13806 D108 0.00019 -0.00002 -0.00037 0.00051 0.00014 0.00033 D109 -3.14086 -0.00001 -0.00008 0.00009 0.00001 -3.14085 D110 0.00089 -0.00002 -0.00016 -0.00001 -0.00016 0.00072 D111 0.00412 0.00002 0.00050 0.00040 0.00089 0.00501 D112 -3.13732 0.00002 0.00042 0.00030 0.00072 -3.13660 D113 3.14156 -0.00001 -0.00022 0.00010 -0.00012 3.14143 D114 -0.00102 0.00000 -0.00006 -0.00001 -0.00008 -0.00109 D115 -0.00019 -0.00001 -0.00014 0.00019 0.00005 -0.00014 D116 3.14042 0.00001 0.00002 0.00008 0.00010 3.14052 D117 -0.00049 0.00002 0.00018 -0.00002 0.00015 -0.00034 D118 -3.14145 0.00003 0.00034 0.00004 0.00038 -3.14107 D119 -3.14108 0.00000 0.00002 0.00009 0.00011 -3.14098 D120 0.00114 0.00002 0.00018 0.00015 0.00033 0.00147 D121 3.13761 0.00008 0.00064 0.00042 0.00107 3.13867 D122 0.00049 -0.00000 0.00008 -0.00034 -0.00026 0.00024 D123 -0.00460 0.00007 0.00048 0.00036 0.00084 -0.00376 D124 3.14147 -0.00002 -0.00008 -0.00040 -0.00048 3.14099 Item Value Threshold Converged? Maximum Force 0.000410 0.000002 NO RMS Force 0.000081 0.000001 NO Maximum Displacement 0.044651 0.000006 NO RMS Displacement 0.008921 0.000004 NO Predicted change in Energy=-6.358264D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976718 7.920499 6.661751 2 9 0 -2.018998 10.803566 2.817289 3 9 0 2.345268 9.414780 -0.074642 4 8 0 1.083409 8.425437 4.442123 5 7 0 1.129547 11.177843 5.104525 6 7 0 2.109297 10.892238 5.991365 7 7 0 2.754929 12.556731 4.608581 8 7 0 -0.487046 7.386395 6.486796 9 7 0 3.767803 4.269801 12.001553 10 6 0 3.056614 11.742801 5.653502 11 6 0 1.537369 12.168626 4.290588 12 6 0 -0.107384 10.427963 5.103992 13 6 0 -0.060126 9.192707 4.165527 14 6 0 -1.350209 8.332289 4.364502 15 6 0 -1.358566 7.108513 3.437805 16 6 0 -1.472210 7.875696 5.795030 17 6 0 -2.191701 7.229574 8.026575 18 6 0 -0.870615 7.019528 7.762161 19 6 0 2.987958 4.737748 11.286497 20 6 0 0.125507 6.442171 8.682147 21 6 0 -0.110829 6.384867 10.059327 22 6 0 0.821376 5.825449 10.915174 23 6 0 2.018143 5.317398 10.402223 24 6 0 2.269182 5.378345 9.029451 25 6 0 1.328343 5.936923 8.180928 26 6 0 0.053617 9.654696 2.716274 27 6 0 1.164954 9.314499 1.949613 28 6 0 1.262553 9.758653 0.642536 29 6 0 0.289400 10.541572 0.048057 30 6 0 -0.824414 10.888955 0.801871 31 6 0 -0.918872 10.443214 2.106607 32 1 0 3.998081 11.783232 6.182591 33 1 0 0.920580 12.570917 3.499917 34 1 0 0.949184 8.014601 5.316329 35 1 0 -2.212020 8.961507 4.131542 36 1 0 -2.741339 7.001554 8.926809 37 1 0 -1.024564 6.796986 10.472357 38 1 0 0.632650 5.786879 11.981645 39 1 0 3.198653 4.986008 8.633575 40 1 0 1.518385 5.980154 7.115770 41 1 0 1.948527 8.707500 2.381851 42 1 0 0.406327 10.868409 -0.977920 43 1 0 -1.620662 11.499326 0.392936 44 1 0 -0.924222 11.089966 4.815826 45 1 0 -0.265202 10.103892 6.132176 46 1 0 -0.467614 6.502587 3.609363 47 1 0 -2.241621 6.493593 3.624478 48 1 0 -1.372085 7.416420 2.390994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899918 0.000000 3 F 8.714092 5.416531 0.000000 4 O 4.654712 4.233263 4.792938 0.000000 5 N 5.467783 3.909587 5.604475 2.831368 0.000000 6 N 5.928592 5.208209 6.247800 3.088318 1.352023 7 N 7.652576 5.391910 5.654401 4.459740 2.188415 8 N 2.552321 5.243016 7.428918 2.779681 4.347312 9 N 9.345032 12.669958 13.203367 9.034393 10.111895 10 C 7.213020 5.889661 6.223932 4.045477 2.081860 11 C 6.636715 4.084330 5.224136 3.773660 1.345535 12 C 4.116681 3.004057 5.818960 2.422018 1.446485 13 C 4.044274 2.872245 4.879986 1.404593 2.497560 14 C 2.844724 2.991380 5.876592 2.436637 3.846297 15 C 3.697507 3.804554 5.601299 2.950625 5.052535 16 C 1.736881 4.211691 7.169028 2.943427 4.260295 17 C 1.719410 6.319802 9.538812 5.000473 5.929409 18 C 2.541322 6.331626 8.803103 4.100908 5.324966 19 C 8.191187 11.558168 12.302974 8.004487 9.118404 20 C 3.986383 7.616904 9.510263 4.777942 6.019474 21 C 4.702660 8.695581 10.858643 6.094515 7.004371 22 C 6.075060 9.920943 11.661115 6.980615 7.906120 23 C 6.761353 10.194497 11.254343 6.786488 7.949844 24 C 6.291901 9.295831 9.959072 5.633330 7.094927 25 C 4.977551 7.978567 9.015767 4.497928 6.080379 26 C 5.268506 2.371885 3.619176 2.355866 3.030074 27 C 6.426579 3.620460 2.345380 2.647581 3.664257 28 C 7.588226 4.073079 1.343452 4.030685 4.684137 29 C 7.828058 3.614690 2.347618 4.941284 5.165129 30 C 6.912477 2.344404 3.603936 4.791675 4.734370 31 C 5.598942 1.358381 4.058341 3.679020 3.704485 32 H 7.987372 6.963494 6.891612 4.774864 3.123653 33 H 6.841967 3.497232 4.976787 4.254323 2.135202 34 H 4.151111 4.778455 5.742136 0.975213 3.175451 35 H 2.840848 2.271057 6.218224 3.353160 4.126126 36 H 2.455677 7.232103 10.617126 6.063708 6.858207 37 H 4.426500 8.697221 11.377513 6.592354 7.255737 38 H 6.773562 10.778859 12.706250 8.000598 8.752381 39 H 7.115795 9.741512 9.806903 5.819983 7.421200 40 H 4.917013 7.365821 8.011393 3.649247 5.586795 41 H 6.572287 4.508254 2.586891 2.252268 3.766468 42 H 8.860008 4.504444 2.586202 5.983596 6.133102 43 H 7.344721 2.553476 4.504727 5.758187 5.464986 44 H 4.203058 2.296674 6.116575 3.357076 2.075822 45 H 3.521360 3.814947 6.768605 2.737196 2.038323 46 H 4.197993 4.640323 5.474036 2.607012 5.161826 47 H 3.435324 4.390556 6.576958 3.931461 5.957978 48 H 4.590022 3.474619 4.887895 3.354802 5.269698 6 7 8 9 10 6 N 0.000000 7 N 2.258200 0.000000 8 N 4.390602 6.385176 0.000000 9 N 9.095585 11.151464 7.630821 0.000000 10 C 1.317201 1.358439 5.677163 9.831036 0.000000 11 C 2.202024 1.316889 5.638379 11.261671 2.084938 12 C 2.432418 3.601378 3.362651 10.025785 3.470108 13 C 3.305827 4.408797 2.972089 10.014556 4.293149 14 C 4.600892 5.895561 2.478689 10.050990 5.719546 15 C 5.732654 6.926373 3.183254 10.376691 6.773460 16 C 4.686712 6.417823 1.299425 8.887133 5.956910 17 C 6.004646 8.033084 2.302469 7.750896 7.317480 18 C 5.197449 7.331456 1.381403 6.859180 6.494527 19 C 8.166285 10.285201 6.490617 1.156908 8.989222 20 C 5.565863 7.803566 2.467052 5.385533 6.772057 21 C 6.464803 8.718665 3.729286 4.825922 7.625710 22 C 7.181573 9.424538 4.874326 3.504524 8.227791 23 C 7.109347 9.301456 5.087955 2.591645 8.056958 24 C 6.297504 8.444482 4.253722 3.508293 7.247302 25 C 5.473502 7.656283 2.875185 4.829848 6.563766 26 C 4.059994 4.393145 4.433322 11.358198 4.691001 27 C 4.440361 4.484440 5.199300 11.544059 4.815998 28 C 5.532808 5.077986 6.545539 12.862000 5.680254 29 C 6.225584 5.562200 7.212168 13.939887 6.365645 30 C 5.961336 5.484908 6.685815 13.796178 6.271345 31 C 4.945986 4.921751 5.358794 12.569244 5.483966 32 H 2.097127 2.149706 6.288169 9.506050 1.080707 33 H 3.230839 2.143402 6.146716 12.218551 3.144256 34 H 3.175268 4.938883 1.956372 8.164579 4.295861 35 H 5.085317 6.150104 3.317187 10.941090 6.149022 36 H 6.876258 8.928384 3.344190 7.699705 8.173752 37 H 6.831652 9.046718 4.064607 5.629555 8.021126 38 H 8.008036 10.232157 5.831426 3.482973 9.021862 39 H 6.561366 8.585646 4.894374 3.490008 7.386153 40 H 5.073661 7.146077 2.528809 5.644117 6.141049 41 H 4.222265 4.519424 4.952566 10.749028 4.598328 42 H 7.174371 6.290894 8.285199 14.943488 7.194744 43 H 6.754521 6.167298 7.438845 14.699033 7.043419 44 H 3.259329 3.966170 4.086527 10.961953 4.120067 45 H 2.505905 4.178390 2.749502 9.206048 3.734918 46 H 5.619915 6.930792 3.010168 9.661932 6.637660 47 H 6.624252 7.918056 3.473973 10.546743 7.729322 48 H 6.096228 6.955050 4.190440 11.343830 6.998208 11 12 13 14 15 11 C 0.000000 12 C 2.529180 0.000000 13 C 3.379901 1.552034 0.000000 14 C 4.802193 2.546234 1.563402 0.000000 15 C 5.892234 3.919232 2.561131 1.535078 0.000000 16 C 5.454371 2.975626 2.526614 1.506576 2.481530 17 C 7.228956 4.807864 4.827545 3.915976 4.665359 18 C 6.660587 4.389283 4.279647 3.673886 4.352708 19 C 10.308487 8.954499 8.935641 8.924933 9.279804 20 C 7.353328 5.361340 5.291480 4.938860 5.490865 21 C 8.333473 6.395466 6.528661 6.144880 6.776803 22 C 9.199657 7.470981 7.594288 7.342434 7.893633 23 C 9.193614 7.662048 7.631094 7.542509 7.944392 24 C 8.312659 6.823191 6.605512 6.602085 6.886257 25 C 7.349324 5.630123 5.352702 5.241901 5.575779 26 C 3.316599 2.514968 1.525354 2.536955 2.999653 27 C 3.710108 3.578932 2.534941 3.622495 3.667321 28 C 4.380842 4.714795 3.805422 4.765928 4.659082 29 C 4.712090 5.072753 4.346856 5.118685 5.098243 30 C 4.403036 4.385760 3.843901 4.416485 4.639527 31 C 3.712134 3.105328 2.557414 3.120921 3.617410 32 H 3.127828 4.455892 5.220001 6.619566 7.621057 33 H 1.080475 2.867406 3.580101 4.885689 5.919140 34 H 4.319031 2.643054 1.931576 2.508807 3.110556 35 H 4.936479 2.743291 2.164545 1.092201 2.154818 36 H 8.154785 5.769915 5.887263 4.951843 5.661507 37 H 8.580926 6.545575 6.815110 6.306274 7.049363 38 H 10.034818 8.330031 8.554023 8.272346 8.871801 39 H 8.556366 7.280296 6.948339 7.079176 7.229751 40 H 6.802882 5.145229 4.638548 4.618533 4.803901 41 H 3.973880 3.820578 2.729764 3.866956 3.822129 42 H 5.543194 6.119440 5.429604 6.169181 6.062202 43 H 5.060910 5.062794 4.689159 5.086905 5.349689 44 H 2.738397 1.090190 2.183838 2.826649 4.235513 45 H 3.302095 1.089536 2.177160 2.727726 4.174611 46 H 6.048803 4.215715 2.777068 2.167260 1.091043 47 H 6.850581 4.714148 3.512387 2.173258 1.092134 48 H 5.887006 4.246082 2.832913 2.175782 1.091239 16 17 18 19 20 16 C 0.000000 17 C 2.432064 0.000000 18 C 2.228126 1.363563 0.000000 19 C 7.739253 6.607962 5.702285 0.000000 20 C 3.597657 2.533620 1.473761 4.228632 0.000000 21 C 4.718068 3.029133 2.501408 3.717718 1.398486 22 C 5.973268 4.403886 3.772287 2.452560 2.418882 23 C 6.320892 5.198356 4.267563 1.434739 2.793895 24 C 5.540420 4.932777 3.762689 2.453825 2.418200 25 C 4.158659 3.753063 2.486526 3.719799 1.397609 26 C 3.869331 6.254755 5.767087 10.307059 6.776218 27 C 4.879756 7.248690 6.572378 10.556865 7.393087 28 C 6.129653 8.535347 7.921002 11.894554 8.770820 29 C 6.575550 8.987877 8.559079 12.933256 9.559260 30 C 5.867794 8.213214 7.963683 12.739659 9.098076 31 C 4.528001 6.855187 6.611297 11.492869 7.767676 32 H 6.733730 7.902498 6.992289 8.758370 7.054895 33 H 5.747876 7.662040 7.224473 11.236699 8.065306 34 H 2.472165 4.222186 3.206857 7.108957 3.805221 35 H 2.119786 4.262779 4.330363 9.801698 5.702551 36 H 3.490395 1.079128 2.203710 6.596802 2.931139 37 H 4.820933 2.744302 2.723671 4.582971 2.157176 38 H 6.860598 5.069606 4.645780 2.670465 3.401953 39 H 6.182605 5.870090 4.631793 2.672830 3.401029 40 H 3.779034 4.019373 2.684295 4.593275 2.146417 41 H 4.903380 7.154626 6.304328 9.804696 6.938938 42 H 7.639246 10.053447 9.635013 13.952266 10.629550 43 H 6.506562 8.765233 8.656595 13.624536 9.865847 44 H 3.404506 5.178613 5.025160 9.875496 6.136153 45 H 2.556442 3.944851 3.540717 8.120688 4.479197 46 H 2.769798 4.797160 4.204208 8.601977 5.107698 47 H 2.685795 4.463475 4.390522 9.441293 5.584438 48 H 3.436338 5.697934 5.409106 10.262321 6.539919 21 22 23 24 25 21 C 0.000000 22 C 1.383629 0.000000 23 C 2.406156 1.397671 0.000000 24 C 2.781759 2.419089 1.396867 0.000000 25 C 2.408371 2.783081 2.407029 1.384623 0.000000 26 C 8.039854 9.081550 9.041312 7.940536 6.731211 27 C 8.716526 9.626671 9.388896 8.175374 7.089711 28 C 10.096760 11.008716 10.749286 9.515290 8.452059 29 C 10.847299 11.858290 11.725583 10.547222 9.403498 30 C 10.319715 11.429200 11.458147 10.374500 9.143712 31 C 8.964869 10.096686 10.184168 9.151085 7.890121 32 H 7.813742 8.245239 7.970724 7.219161 6.730540 33 H 9.075069 10.024830 10.072735 9.172108 8.129453 34 H 5.125982 6.012968 5.855244 4.741257 3.558993 35 H 6.796522 8.065607 8.396144 7.543854 6.170883 36 H 2.929588 4.246146 5.259838 5.267890 4.272246 37 H 1.084135 2.132479 3.384105 3.865654 3.395074 38 H 2.146079 1.083727 2.152807 3.400086 3.866775 39 H 3.865520 3.400265 2.152101 1.083773 2.146437 40 H 3.388607 3.865905 3.389657 2.141972 1.082842 41 H 8.281257 9.077130 8.707698 7.441551 6.456781 42 H 11.924362 12.924759 12.763985 11.565401 10.442900 43 H 11.039765 12.201390 12.314339 11.277708 10.014478 44 H 7.091817 8.244046 8.554992 7.783000 6.553763 45 H 5.410869 6.508671 6.808633 6.094925 4.909216 46 H 6.460897 7.449488 7.329843 6.175056 4.944152 47 H 6.779334 7.936158 8.091158 7.127752 5.815131 48 H 7.839528 8.944501 8.948705 7.841026 6.557786 26 27 28 29 30 26 C 0.000000 27 C 1.392326 0.000000 28 C 2.402649 1.383925 0.000000 29 C 2.821617 2.426565 1.383255 0.000000 30 C 2.441162 2.784566 2.378740 1.389061 0.000000 31 C 1.392548 2.375074 2.714911 2.388979 1.382007 32 H 5.666111 5.660332 6.501865 7.275200 7.280683 33 H 3.141666 3.614889 4.023730 4.053636 3.626769 34 H 3.201912 3.615394 4.998426 5.880101 5.638076 35 H 2.759820 4.036009 4.988112 5.042673 4.089892 36 H 7.309014 8.324068 9.605308 10.027429 9.208752 37 H 8.335815 9.152542 10.517973 11.154122 10.502503 38 H 10.056957 10.647493 12.031091 12.850503 12.375038 39 H 8.167151 8.218705 9.507015 10.631988 10.600257 40 H 5.916365 6.158892 7.499685 8.501147 8.333689 41 H 2.144692 1.081326 2.144924 3.400458 3.865784 42 H 3.904430 3.400088 2.142559 1.083108 2.163978 43 H 3.406431 3.867347 3.377155 2.164387 1.083417 44 H 2.724755 3.966374 4.895992 4.950276 4.020225 45 H 3.460030 4.490247 5.708710 6.125001 5.416751 46 H 3.317391 3.650602 4.732601 5.437773 5.220110 47 H 4.010676 4.729422 5.641970 5.965147 5.412466 48 H 2.673632 3.199075 3.935032 4.244580 3.857947 31 32 33 34 35 31 C 0.000000 32 H 6.525773 0.000000 33 H 3.138792 4.157908 0.000000 34 H 4.437354 4.924303 4.905118 0.000000 35 H 2.822773 7.122800 4.820785 3.506218 0.000000 36 H 7.853761 8.707178 8.595266 5.261349 5.207320 37 H 9.126441 8.275971 9.259416 5.653573 6.804494 38 H 11.027468 8.995076 10.864887 7.034868 8.932778 39 H 9.451795 7.269708 9.437950 5.023605 8.083828 40 H 7.137986 6.379297 7.541215 2.775059 5.631164 41 H 3.363100 5.301550 4.151233 3.176470 4.520629 42 H 3.383970 8.062910 4.818092 6.932279 6.049679 43 H 2.131795 8.072855 4.154461 6.556464 4.557127 44 H 2.785352 5.155359 2.707051 3.635660 2.580118 45 H 4.092386 4.582390 3.797509 2.550583 3.016236 46 H 4.241516 7.378966 6.226049 2.684630 3.059723 47 H 4.433182 8.570770 6.851926 3.918809 2.519640 48 H 3.073721 7.892017 5.749335 3.782023 2.474326 36 37 38 39 40 36 H 0.000000 37 H 2.319026 0.000000 38 H 4.710760 2.458582 0.000000 39 H 6.279484 4.949376 4.293639 0.000000 40 H 4.740082 4.289578 4.949608 2.472925 0.000000 41 H 8.230527 8.828682 10.120158 7.382166 5.480277 42 H 11.088915 12.236534 13.922050 11.609503 9.520479 43 H 9.711481 11.138315 13.115168 11.556697 9.247236 44 H 6.075953 7.101837 9.049616 8.296482 6.112795 45 H 4.854455 5.509032 7.325232 6.666935 4.599332 46 H 5.804655 6.891846 8.474545 6.401893 4.063498 47 H 5.349996 6.961804 8.865839 7.547214 5.156586 48 H 6.690579 8.112514 9.932520 8.109770 5.721991 41 42 43 44 45 41 H 0.000000 42 H 4.282052 0.000000 43 H 4.948655 2.527051 0.000000 44 H 4.455679 5.948693 4.496061 0.000000 45 H 4.573341 7.182541 6.059982 1.771843 0.000000 46 H 3.493732 6.392757 6.053291 4.765301 4.401699 47 H 4.899270 6.879877 5.990477 4.927626 4.819651 48 H 3.562785 5.140871 4.552378 4.424402 4.737524 46 47 48 46 H 0.000000 47 H 1.774094 0.000000 48 H 1.771322 1.768950 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2307364 0.0725518 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 3121.9487419238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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-40267.chk" B after Tr= 0.001598 0.001298 -0.001682 Rot= 1.000000 -0.000063 0.000015 -0.000037 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2366 2256. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3128 1527. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649306 A.U. after 9 cycles NFock= 9 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 0.000091551 -0.000144731 -0.000027395 2 9 0.000020080 0.000025220 0.000037746 3 9 -0.000049721 0.000022625 0.000029476 4 8 -0.000000262 0.000103654 -0.000199358 5 7 -0.000234723 -0.000171748 -0.000145004 6 7 0.000000012 0.000249012 -0.000168799 7 7 -0.000069748 -0.000140064 0.000148297 8 7 -0.000095178 -0.000177965 0.000066476 9 7 -0.000000034 -0.000028978 -0.000035714 10 6 0.000397985 0.000001171 0.000143714 11 6 -0.000124194 0.000035531 -0.000033581 12 6 0.000009306 0.000127977 0.000028013 13 6 0.000175459 -0.000131947 0.000058379 14 6 0.000029761 -0.000041165 0.000030244 15 6 -0.000027061 0.000006633 -0.000019919 16 6 -0.000111376 0.000161544 -0.000002594 17 6 0.000021313 0.000061070 0.000120918 18 6 -0.000061801 -0.000013224 0.000024509 19 6 -0.000031927 0.000068944 0.000050485 20 6 -0.000029930 0.000006353 -0.000001935 21 6 0.000010599 -0.000015863 0.000062987 22 6 -0.000076549 0.000034799 -0.000002881 23 6 0.000056743 -0.000050727 -0.000035654 24 6 -0.000028601 0.000023058 -0.000044005 25 6 0.000069248 -0.000023996 -0.000010472 26 6 0.000056993 0.000037359 0.000023852 27 6 0.000012841 0.000010024 0.000011905 28 6 0.000073286 -0.000033091 -0.000086690 29 6 -0.000021953 0.000015574 0.000024057 30 6 0.000003578 -0.000003788 0.000007723 31 6 0.000019910 0.000016042 -0.000032559 32 1 0.000029472 0.000006526 0.000018151 33 1 -0.000031238 -0.000040177 -0.000018899 34 1 -0.000043376 0.000011735 -0.000013415 35 1 0.000004446 -0.000042157 -0.000010705 36 1 -0.000001113 -0.000000400 0.000014023 37 1 0.000000163 -0.000001713 0.000009767 38 1 -0.000011285 0.000001212 0.000010503 39 1 0.000012770 -0.000005717 -0.000014716 40 1 0.000010557 -0.000009802 -0.000001648 41 1 -0.000016060 -0.000001155 0.000014115 42 1 0.000006905 -0.000002652 -0.000004780 43 1 -0.000004606 -0.000000251 0.000004090 44 1 -0.000025911 -0.000009601 -0.000003109 45 1 -0.000032552 0.000041998 -0.000009825 46 1 0.000006471 0.000021572 0.000012950 47 1 0.000011494 0.000007914 -0.000004652 48 1 -0.000001746 -0.000006633 -0.000024066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397985 RMS 0.000073762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292194 RMS 0.000062693 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= -2.29D-06 DEPred=-6.36D-06 R= 3.59D-01 Trust test= 3.59D-01 RLast= 2.57D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00270 0.00300 0.00582 0.00812 0.00942 Eigenvalues --- 0.01098 0.01114 0.01280 0.01532 0.01603 Eigenvalues --- 0.01650 0.01742 0.01750 0.01811 0.01970 Eigenvalues --- 0.02109 0.02127 0.02162 0.02177 0.02183 Eigenvalues --- 0.02213 0.02213 0.02219 0.02224 0.02238 Eigenvalues --- 0.02243 0.02247 0.02263 0.02273 0.02281 Eigenvalues --- 0.02288 0.02297 0.02303 0.02390 0.02480 Eigenvalues --- 0.02526 0.02565 0.03215 0.04337 0.04467 Eigenvalues --- 0.04981 0.05363 0.05428 0.05543 0.05612 Eigenvalues --- 0.05878 0.06925 0.07836 0.09589 0.12755 Eigenvalues --- 0.15446 0.15884 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16044 0.16103 0.17106 Eigenvalues --- 0.18744 0.18937 0.20676 0.21977 0.22085 Eigenvalues --- 0.22373 0.22820 0.23157 0.23541 0.23643 Eigenvalues --- 0.23780 0.23821 0.24564 0.24951 0.24991 Eigenvalues --- 0.24999 0.24999 0.25000 0.25168 0.25237 Eigenvalues --- 0.26347 0.27594 0.28971 0.29401 0.29925 Eigenvalues --- 0.30716 0.32638 0.33056 0.34477 0.34573 Eigenvalues --- 0.34689 0.34714 0.34849 0.35024 0.35342 Eigenvalues --- 0.35462 0.35532 0.35553 0.35576 0.35617 Eigenvalues --- 0.35650 0.35829 0.35896 0.36050 0.36155 Eigenvalues --- 0.37743 0.38804 0.40262 0.42163 0.42781 Eigenvalues --- 0.43341 0.43581 0.44337 0.46062 0.46202 Eigenvalues --- 0.46915 0.47076 0.47190 0.47310 0.47431 Eigenvalues --- 0.48193 0.48504 0.48575 0.50509 0.52095 Eigenvalues --- 0.52511 0.53079 0.54058 0.55861 0.59744 Eigenvalues --- 0.63763 0.65011 1.29800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.91330720D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.41768 0.51667 0.04330 0.00613 -0.05152 RFO-DIIS coefs: 0.06774 Iteration 1 RMS(Cart)= 0.00579204 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28223 -0.00001 0.00016 -0.00022 -0.00005 3.28218 R2 3.24921 0.00001 -0.00007 0.00009 0.00003 3.24924 R3 2.56697 0.00001 -0.00010 0.00014 0.00005 2.56701 R4 2.53876 -0.00006 0.00012 -0.00023 -0.00011 2.53865 R5 2.65430 -0.00014 0.00009 -0.00029 -0.00020 2.65410 R6 1.84288 -0.00001 0.00003 -0.00007 -0.00004 1.84285 R7 2.55495 0.00012 0.00010 -0.00002 0.00008 2.55503 R8 2.54269 -0.00007 -0.00009 0.00006 -0.00003 2.54266 R9 2.73346 -0.00006 0.00029 -0.00046 -0.00017 2.73329 R10 2.48915 0.00004 -0.00003 0.00007 0.00004 2.48919 R11 2.56708 -0.00003 0.00008 -0.00013 -0.00005 2.56703 R12 2.48856 0.00017 0.00016 -0.00009 0.00007 2.48863 R13 2.45556 0.00007 0.00007 -0.00004 0.00003 2.45558 R14 2.61047 0.00007 0.00016 -0.00014 0.00002 2.61050 R15 2.18624 -0.00001 0.00006 -0.00008 -0.00002 2.18622 R16 2.04224 0.00003 0.00002 0.00003 0.00004 2.04228 R17 2.04180 0.00002 -0.00005 0.00009 0.00004 2.04184 R18 2.93292 0.00005 0.00026 -0.00021 0.00004 2.93296 R19 2.06016 0.00001 -0.00008 0.00011 0.00003 2.06019 R20 2.05893 -0.00002 -0.00017 0.00019 0.00002 2.05895 R21 2.95440 0.00024 0.00070 -0.00050 0.00020 2.95460 R22 2.88250 0.00001 -0.00005 0.00008 0.00003 2.88253 R23 2.90088 -0.00000 -0.00001 0.00001 -0.00001 2.90087 R24 2.84702 0.00022 0.00047 -0.00028 0.00019 2.84721 R25 2.06396 -0.00003 -0.00014 0.00016 0.00003 2.06399 R26 2.06177 -0.00001 -0.00002 0.00002 -0.00000 2.06177 R27 2.06384 -0.00001 -0.00006 0.00006 -0.00000 2.06383 R28 2.06214 0.00002 0.00004 -0.00002 0.00002 2.06216 R29 2.57676 -0.00006 -0.00009 0.00006 -0.00003 2.57673 R30 2.03926 0.00001 0.00003 -0.00002 0.00001 2.03927 R31 2.78501 -0.00002 0.00004 -0.00008 -0.00004 2.78497 R32 2.71126 -0.00003 -0.00015 0.00016 0.00001 2.71128 R33 2.64276 0.00004 0.00015 -0.00015 -0.00001 2.64275 R34 2.64110 0.00006 0.00022 -0.00023 -0.00001 2.64109 R35 2.61468 -0.00006 -0.00005 0.00000 -0.00005 2.61463 R36 2.04872 0.00000 -0.00004 0.00006 0.00002 2.04874 R37 2.64122 0.00006 0.00015 -0.00013 0.00002 2.64124 R38 2.04795 0.00001 -0.00000 0.00002 0.00002 2.04797 R39 2.63970 0.00003 0.00011 -0.00011 -0.00000 2.63969 R40 2.61656 -0.00005 -0.00007 0.00004 -0.00003 2.61652 R41 2.04803 0.00002 0.00002 0.00000 0.00002 2.04805 R42 2.04627 0.00000 -0.00002 0.00003 0.00001 2.04628 R43 2.63112 0.00001 0.00003 -0.00003 0.00000 2.63112 R44 2.63153 -0.00002 -0.00002 0.00000 -0.00002 2.63152 R45 2.61524 0.00004 -0.00000 0.00006 0.00005 2.61529 R46 2.04341 -0.00001 0.00002 -0.00003 -0.00001 2.04340 R47 2.61397 0.00002 0.00006 -0.00006 0.00000 2.61398 R48 2.62494 -0.00000 -0.00007 0.00008 0.00002 2.62496 R49 2.04678 0.00000 0.00003 -0.00003 -0.00000 2.04678 R50 2.61162 -0.00002 0.00004 -0.00007 -0.00004 2.61158 R51 2.04736 0.00000 -0.00001 0.00002 0.00001 2.04737 A1 1.56105 0.00015 0.00028 -0.00008 0.00020 1.56125 A2 1.86983 -0.00008 -0.00065 0.00056 -0.00009 1.86974 A3 1.90996 -0.00013 -0.00007 -0.00019 -0.00026 1.90970 A4 2.10645 0.00016 -0.00017 0.00053 0.00036 2.10681 A5 2.26620 -0.00003 0.00021 -0.00030 -0.00008 2.26612 A6 1.78903 0.00026 0.00018 0.00033 0.00051 1.78954 A7 1.78697 0.00020 0.00009 0.00033 0.00042 1.78739 A8 1.96166 0.00009 0.00017 -0.00004 0.00014 1.96180 A9 2.00919 -0.00029 -0.00018 -0.00040 -0.00058 2.00860 A10 2.12364 0.00015 0.00009 0.00021 0.00030 2.12394 A11 2.15034 0.00014 0.00009 0.00019 0.00028 2.15062 A12 1.92962 -0.00004 -0.00001 -0.00007 -0.00008 1.92954 A13 2.14577 -0.00003 -0.00014 0.00009 -0.00005 2.14571 A14 2.20777 0.00006 0.00015 -0.00002 0.00014 2.20791 A15 1.96794 -0.00012 -0.00002 -0.00025 -0.00027 1.96767 A16 1.90288 0.00003 0.00008 -0.00026 -0.00018 1.90269 A17 1.85221 0.00006 0.00006 0.00029 0.00035 1.85256 A18 1.92440 -0.00000 0.00001 -0.00024 -0.00023 1.92417 A19 1.91591 0.00007 0.00011 0.00027 0.00037 1.91628 A20 1.89814 -0.00003 -0.00024 0.00023 -0.00001 1.89813 A21 1.91822 0.00009 0.00034 0.00002 0.00036 1.91858 A22 1.92422 0.00002 0.00046 -0.00015 0.00031 1.92453 A23 1.86694 -0.00006 -0.00052 0.00032 -0.00020 1.86674 A24 1.91340 0.00002 0.00033 -0.00020 0.00013 1.91353 A25 1.91316 -0.00013 -0.00053 0.00004 -0.00049 1.91267 A26 1.92745 0.00006 -0.00010 -0.00001 -0.00012 1.92733 A27 1.94594 -0.00012 -0.00012 0.00004 -0.00008 1.94586 A28 1.93313 0.00027 0.00125 -0.00047 0.00078 1.93391 A29 1.88274 -0.00005 -0.00021 -0.00014 -0.00035 1.88239 A30 1.90833 -0.00007 0.00036 -0.00040 -0.00004 1.90829 A31 1.90309 0.00005 -0.00058 0.00041 -0.00017 1.90293 A32 1.88939 -0.00008 -0.00076 0.00060 -0.00016 1.88923 A33 1.92130 -0.00004 0.00009 -0.00027 -0.00017 1.92113 A34 1.92845 0.00000 -0.00013 0.00019 0.00007 1.92852 A35 1.93288 0.00003 -0.00004 0.00012 0.00008 1.93297 A36 1.89727 0.00001 0.00005 -0.00003 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-0.00001 2.07422 A74 2.13879 -0.00002 -0.00002 -0.00002 -0.00004 2.13875 A75 2.06285 0.00001 0.00002 0.00001 0.00003 2.06288 A76 2.09664 -0.00001 0.00003 -0.00009 -0.00006 2.09658 A77 2.12369 0.00000 -0.00005 0.00008 0.00003 2.12372 A78 2.07885 -0.00000 -0.00003 0.00002 -0.00001 2.07884 A79 2.12394 0.00001 -0.00006 0.00011 0.00005 2.12399 A80 2.08039 -0.00000 0.00008 -0.00012 -0.00004 2.08035 A81 2.07915 -0.00004 -0.00003 -0.00003 -0.00007 2.07909 A82 2.05299 0.00002 -0.00002 0.00008 0.00006 2.05305 A83 2.15104 0.00002 0.00005 -0.00004 0.00001 2.15105 A84 3.13920 0.00007 0.00078 0.00086 0.00164 3.14085 A85 3.14288 0.00005 0.00061 0.00098 0.00158 3.14446 D1 -0.00206 0.00008 0.00128 0.00072 0.00200 -0.00006 D2 3.11316 0.00003 -0.00080 0.00133 0.00053 3.11369 D3 0.00842 -0.00007 -0.00087 -0.00093 -0.00181 0.00662 D4 -3.11192 -0.00002 -0.00044 -0.00020 -0.00064 -3.11256 D5 1.21707 0.00009 -0.00035 0.00087 0.00052 1.21759 D6 -0.89405 -0.00001 -0.00128 0.00120 -0.00008 -0.89412 D7 -2.99034 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-1.02748 D44 1.03627 -0.00005 0.00079 0.00036 0.00115 1.03741 D45 1.01555 0.00003 0.00039 0.00088 0.00127 1.01681 D46 -3.13836 0.00004 0.00164 0.00007 0.00171 -3.13665 D47 -1.07350 0.00007 0.00131 0.00044 0.00175 -1.07176 D48 -0.01927 0.00004 0.00226 -0.00044 0.00183 -0.01744 D49 3.14126 0.00005 0.00216 -0.00012 0.00204 -3.13989 D50 2.05979 0.00004 0.00208 -0.00021 0.00187 2.06166 D51 -1.06287 0.00005 0.00198 0.00011 0.00208 -1.06079 D52 -2.11349 0.00001 0.00208 -0.00043 0.00164 -2.11185 D53 1.04704 0.00003 0.00197 -0.00012 0.00185 1.04889 D54 0.99750 0.00011 0.00170 -0.00158 0.00012 0.99761 D55 3.09324 0.00010 0.00174 -0.00167 0.00007 3.09331 D56 -1.09708 0.00011 0.00151 -0.00129 0.00022 -1.09686 D57 -1.14604 -0.00011 -0.00005 -0.00073 -0.00079 -1.14683 D58 0.94970 -0.00012 -0.00001 -0.00082 -0.00083 0.94887 D59 3.04256 -0.00011 -0.00024 -0.00044 -0.00068 3.04188 D60 3.07446 0.00000 0.00100 -0.00147 -0.00047 3.07399 D61 -1.11298 -0.00000 0.00104 -0.00156 -0.00052 -1.11350 D62 0.97988 0.00001 0.00081 -0.00118 -0.00037 0.97951 D63 2.38514 0.00002 0.00147 -0.00312 -0.00165 2.38349 D64 -0.78558 -0.00004 -0.00085 -0.00243 -0.00327 -0.78886 D65 -1.74690 0.00001 0.00240 -0.00366 -0.00126 -1.74815 D66 1.36557 -0.00005 0.00008 -0.00297 -0.00288 1.36268 D67 0.32432 -0.00002 0.00147 -0.00303 -0.00157 0.32275 D68 -2.84640 -0.00008 -0.00085 -0.00235 -0.00320 -2.84960 D69 -0.01305 0.00005 0.00035 0.00098 0.00133 -0.01172 D70 -3.13957 0.00004 0.00043 0.00062 0.00105 -3.13852 D71 3.10526 -0.00000 -0.00012 0.00017 0.00005 3.10531 D72 -0.02126 -0.00001 -0.00005 -0.00018 -0.00023 -0.02149 D73 2.84452 0.00000 -0.00037 0.00048 0.00011 2.84463 D74 -0.30034 0.00000 -0.00037 0.00044 0.00007 -0.30027 D75 -0.31289 0.00001 -0.00045 0.00085 0.00040 -0.31249 D76 2.82543 0.00000 -0.00046 0.00081 0.00036 2.82579 D77 3.12664 -0.00000 0.00003 -0.00011 -0.00007 3.12657 D78 -0.03418 -0.00000 0.00018 -0.00028 -0.00010 -0.03427 D79 -0.01171 -0.00000 0.00004 -0.00007 -0.00003 -0.01174 D80 3.11065 0.00000 0.00019 -0.00024 -0.00005 3.11060 D81 -3.12973 0.00000 -0.00006 0.00012 0.00006 -3.12967 D82 0.00541 -0.00000 -0.00018 0.00023 0.00004 0.00545 D83 0.00867 -0.00000 -0.00006 0.00008 0.00001 0.00868 D84 -3.13938 -0.00000 -0.00019 0.00019 0.00000 -3.13938 D85 0.00650 0.00000 0.00003 -0.00001 0.00002 0.00651 D86 3.13869 0.00000 0.00007 -0.00005 0.00001 3.13870 D87 -3.11607 -0.00000 -0.00012 0.00016 0.00004 -3.11603 D88 0.01612 0.00000 -0.00008 0.00012 0.00004 0.01616 D89 3.14048 -0.00000 -0.00006 0.00007 0.00001 3.14050 D90 0.00190 -0.00000 -0.00007 0.00007 0.00001 0.00190 D91 0.00823 -0.00000 -0.00009 0.00011 0.00002 0.00825 D92 -3.13035 -0.00000 -0.00010 0.00011 0.00001 -3.13034 D93 3.13971 -0.00000 0.00003 -0.00006 -0.00003 3.13968 D94 0.00056 0.00000 0.00013 -0.00015 -0.00002 0.00054 D95 -0.00489 -0.00000 0.00004 -0.00006 -0.00002 -0.00491 D96 3.13914 0.00000 0.00014 -0.00015 -0.00001 3.13914 D97 -0.00046 0.00000 0.00003 -0.00002 0.00001 -0.00045 D98 -3.13556 0.00000 0.00015 -0.00012 0.00002 -3.13553 D99 3.13868 -0.00000 -0.00007 0.00007 -0.00000 3.13867 D100 0.00358 0.00000 0.00005 -0.00004 0.00001 0.00359 D101 -3.12443 -0.00000 -0.00004 0.00000 -0.00004 -3.12447 D102 0.01293 0.00001 0.00028 -0.00027 0.00001 0.01293 D103 -0.00079 -0.00002 0.00006 -0.00029 -0.00024 -0.00103 D104 3.13657 -0.00000 0.00038 -0.00057 -0.00019 3.13637 D105 -0.01476 0.00002 0.00055 -0.00053 0.00002 -0.01474 D106 3.12362 -0.00000 -0.00007 0.00006 -0.00002 3.12361 D107 -3.13806 0.00003 0.00045 -0.00023 0.00022 -3.13783 D108 0.00033 0.00001 -0.00017 0.00036 0.00018 0.00052 D109 -3.14085 0.00001 -0.00002 0.00008 0.00007 -3.14078 D110 0.00072 0.00001 0.00006 0.00011 0.00017 0.00090 D111 0.00501 -0.00001 -0.00034 0.00036 0.00002 0.00503 D112 -3.13660 0.00000 -0.00026 0.00039 0.00012 -3.13648 D113 3.14143 0.00001 0.00001 0.00006 0.00007 3.14151 D114 -0.00109 0.00000 0.00002 0.00003 0.00005 -0.00105 D115 -0.00014 -0.00000 -0.00007 0.00004 -0.00003 -0.00017 D116 3.14052 -0.00000 -0.00006 0.00001 -0.00005 3.14047 D117 -0.00034 -0.00001 -0.00004 0.00001 -0.00003 -0.00037 D118 -3.14107 -0.00001 -0.00013 0.00010 -0.00003 -3.14110 D119 -3.14098 -0.00000 -0.00005 0.00005 -0.00001 -3.14099 D120 0.00147 -0.00000 -0.00014 0.00013 -0.00001 0.00147 D121 3.13867 -0.00002 -0.00044 0.00036 -0.00009 3.13859 D122 0.00024 0.00000 0.00017 -0.00022 -0.00005 0.00019 D123 -0.00376 -0.00002 -0.00036 0.00027 -0.00009 -0.00385 D124 3.14099 0.00000 0.00025 -0.00030 -0.00005 3.14094 Item Value Threshold Converged? Maximum Force 0.000292 0.000002 NO RMS Force 0.000063 0.000001 NO Maximum Displacement 0.029200 0.000006 NO RMS Displacement 0.005793 0.000004 NO Predicted change in Energy=-2.445642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974881 7.921526 6.662154 2 9 0 -2.016160 10.805931 2.821372 3 9 0 2.343258 9.414900 -0.076764 4 8 0 1.087080 8.426396 4.441668 5 7 0 1.129168 11.181738 5.099952 6 7 0 2.113262 10.900494 5.983434 7 7 0 2.748075 12.565693 4.597186 8 7 0 -0.486093 7.383825 6.488418 9 7 0 3.762265 4.259876 12.003655 10 6 0 3.056782 11.753688 5.641521 11 6 0 1.530624 12.173335 4.283874 12 6 0 -0.105272 10.427953 5.104534 13 6 0 -0.057334 9.192578 4.166225 14 6 0 -1.346765 8.331063 4.365501 15 6 0 -1.353714 7.106726 3.439540 16 6 0 -1.469971 7.875201 5.796266 17 6 0 -2.191196 7.231466 8.028199 18 6 0 -0.870579 7.018404 7.763937 19 6 0 2.982981 4.730720 11.289910 20 6 0 0.124286 6.439594 8.684336 21 6 0 -0.112370 6.383367 10.061502 22 6 0 0.818590 5.822510 10.917720 23 6 0 2.014463 5.311892 10.405203 24 6 0 2.265805 5.371780 9.032442 25 6 0 1.326213 5.931799 8.183517 26 6 0 0.055199 9.655162 2.717051 27 6 0 1.165378 9.314512 1.948913 28 6 0 1.261757 9.759240 0.641911 29 6 0 0.288544 10.543332 0.049074 30 6 0 -0.824040 10.891307 0.804444 31 6 0 -0.917291 10.444933 2.109031 32 1 0 4.000053 11.797771 6.167139 33 1 0 0.909676 12.572678 3.494936 34 1 0 0.953804 8.015085 5.315775 35 1 0 -2.208850 8.959508 4.131409 36 1 0 -2.741406 7.005124 8.928513 37 1 0 -1.025355 6.797487 10.474216 38 1 0 0.629643 5.784763 11.984191 39 1 0 3.194590 4.977458 8.636897 40 1 0 1.516499 5.974186 7.118364 41 1 0 1.948941 8.706689 2.379991 42 1 0 0.404536 10.870606 -0.976870 43 1 0 -1.620266 11.502619 0.396864 44 1 0 -0.925138 11.087243 4.818691 45 1 0 -0.258644 10.104061 6.133459 46 1 0 -0.462224 6.501823 3.611899 47 1 0 -2.236238 6.491061 3.626261 48 1 0 -1.367046 7.413907 2.392502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.898014 0.000000 3 F 8.713541 5.416521 0.000000 4 O 4.656713 4.232925 4.792845 0.000000 5 N 5.469248 3.902082 5.603046 2.833200 0.000000 6 N 5.934990 5.201894 6.243868 3.090510 1.352065 7 N 7.654058 5.380354 5.651300 4.462832 2.188370 8 N 2.552131 5.243963 7.431831 2.784064 4.354429 9 N 9.344969 12.671043 13.210767 9.038813 10.124549 10 C 7.218595 5.881006 6.219151 4.048487 2.082335 11 C 6.635787 4.072884 5.223457 3.776398 1.345516 12 C 4.116189 3.001198 5.819574 2.422257 1.446394 13 C 4.044417 2.872027 4.880085 1.404488 2.497277 14 C 2.844837 2.992891 5.875772 2.436902 3.846558 15 C 3.698286 3.808554 5.599971 2.950130 5.052464 16 C 1.736854 4.211591 7.169650 2.945719 4.263047 17 C 1.719426 6.318108 9.540392 5.003813 5.933304 18 C 2.541189 6.331403 8.806165 4.105160 5.331899 19 C 8.191061 11.559227 12.310648 8.009424 9.130599 20 C 3.986249 7.617136 9.514892 4.782738 6.028725 21 C 4.702709 8.694997 10.863000 6.098785 7.013043 22 C 6.075042 9.920743 11.666558 6.985095 7.916073 23 C 6.761225 10.195336 11.261190 6.791459 7.961440 24 C 6.291602 9.297452 9.966466 5.638729 7.107182 25 C 4.977245 7.980051 9.022118 4.503512 6.091720 26 C 5.267895 2.371852 3.619164 2.355621 3.026890 27 C 6.426258 3.620456 2.345389 2.647397 3.662907 28 C 7.587464 4.073126 1.343395 4.030526 4.681368 29 C 7.826662 3.614728 2.347562 4.941049 5.159998 30 C 6.910751 2.344449 3.603899 4.791406 4.727659 31 C 5.597516 1.358405 4.058307 3.678749 3.698173 32 H 7.995000 6.955051 6.885447 4.777953 3.124159 33 H 6.837709 3.483619 4.978330 4.256692 2.135173 34 H 4.154041 4.778238 5.741911 0.975193 3.178840 35 H 2.840577 2.272137 6.215931 3.353151 4.125378 36 H 2.455746 7.229750 10.618656 6.067050 6.861729 37 H 4.426730 8.695709 11.380756 6.596011 7.262668 38 H 6.773657 10.778203 12.711452 8.004819 8.761827 39 H 7.115442 9.743888 9.815475 5.825522 7.434315 40 H 4.916580 7.368147 8.018224 3.655466 5.598448 41 H 6.572475 4.508178 2.587025 2.252084 3.767769 42 H 8.858454 4.504509 2.586100 5.983359 6.127777 43 H 7.342552 2.553497 4.504711 5.757892 5.457232 44 H 4.197805 2.293196 6.119201 3.357271 2.075622 45 H 3.524332 3.814630 6.768436 2.736365 2.038517 46 H 4.199174 4.643813 5.473845 2.606308 5.162212 47 H 3.436345 4.394813 6.575182 3.931266 5.958202 48 H 4.590505 3.480101 4.885449 3.353648 5.268579 6 7 8 9 10 6 N 0.000000 7 N 2.257777 0.000000 8 N 4.402115 6.394401 0.000000 9 N 9.113730 11.174567 7.630559 0.000000 10 C 1.317222 1.358414 5.689015 9.855539 0.000000 11 C 2.201839 1.316927 5.645048 11.278212 2.085299 12 C 2.432623 3.601239 3.365543 10.029999 3.470521 13 C 3.306163 4.408396 2.974559 10.017294 4.293425 14 C 4.603419 5.895209 2.478870 10.050778 5.721347 15 C 5.734457 6.925687 3.182013 10.374095 6.774618 16 C 4.693292 6.421092 1.299439 8.886987 5.963061 17 C 6.014249 8.038795 2.302501 7.751018 7.327209 18 C 5.210002 7.341347 1.381415 6.859149 6.507820 19 C 8.184205 10.307014 6.490590 1.156896 9.012869 20 C 5.581266 7.817810 2.467020 5.385530 6.789539 21 C 6.479855 8.732815 3.729278 4.826382 7.643305 22 C 7.197867 9.441535 4.874281 3.505181 8.247827 23 C 7.127010 9.321420 5.087915 2.591640 8.079345 24 C 6.315568 8.465014 4.253624 3.507681 7.269988 25 C 5.490696 7.674113 2.875098 4.829403 6.584147 26 C 4.056567 4.388358 4.435672 11.361886 4.686773 27 C 4.437475 4.482015 5.202117 11.549502 4.812727 28 C 5.528054 5.072427 6.548223 12.867974 5.674155 29 C 6.218825 5.551987 7.214410 13.944912 6.356381 30 C 5.953970 5.472519 6.687616 13.799724 6.261134 31 C 4.939918 4.911563 5.360537 12.572062 5.475818 32 H 2.097340 2.149863 6.301717 9.536315 1.080731 33 H 3.230702 2.143528 6.150878 12.232670 3.144620 34 H 3.180518 4.944068 1.961348 8.168034 4.301833 35 H 5.087050 6.147570 3.317553 10.941343 6.149370 36 H 6.885869 8.933908 3.344236 7.700040 8.183651 37 H 6.844905 9.058171 4.064626 5.630271 8.036337 38 H 8.023772 10.248737 5.831413 3.484103 9.041489 39 H 6.579704 8.608133 4.894281 3.488873 7.410031 40 H 5.090453 7.163874 2.528693 5.643437 6.160859 41 H 4.221917 4.521779 4.955657 10.755333 4.598815 42 H 7.167040 6.279776 8.287424 14.948916 7.184521 43 H 6.746224 6.152660 7.440286 14.701923 7.031660 44 H 3.259352 3.965775 4.086080 10.963958 4.120301 45 H 2.506542 4.178532 2.752710 9.207681 3.735682 46 H 5.621887 6.931618 3.008798 9.658892 6.639643 47 H 6.627029 7.917526 3.471596 10.542340 7.731272 48 H 6.096198 6.952392 4.189691 11.341605 6.997148 11 12 13 14 15 11 C 0.000000 12 C 2.529031 0.000000 13 C 3.379403 1.552055 0.000000 14 C 4.800946 2.546453 1.563506 0.000000 15 C 5.890911 3.919357 2.561142 1.535074 0.000000 16 C 5.455718 2.976145 2.527461 1.506678 2.481577 17 C 7.231458 4.807954 4.828474 3.916316 4.666125 18 C 6.667078 4.391257 4.281580 3.674125 4.352198 19 C 10.324069 8.958496 8.938600 8.925055 9.277964 20 C 7.363263 5.364204 5.293886 4.939027 5.489757 21 C 8.342911 6.397676 6.530619 6.145054 6.776029 22 C 9.211292 7.473738 7.596531 7.342559 7.892483 23 C 9.207832 7.665797 7.633931 7.542628 7.942701 24 C 8.327697 6.827544 6.608746 6.602148 6.884149 25 C 7.362457 5.634242 5.355885 5.241996 5.573847 26 C 3.312554 2.514565 1.525371 2.536952 3.000258 27 C 3.709220 3.579420 2.535028 3.621868 3.666349 28 C 4.377674 4.714971 3.805509 4.765417 4.658675 29 C 4.704594 5.072089 4.346850 5.118585 5.099268 30 C 4.392547 4.384302 3.843838 4.416924 4.641911 31 C 3.702648 3.103660 2.557337 3.121627 3.619993 32 H 3.128230 4.456369 5.220448 6.622117 7.622895 33 H 1.080496 2.867189 3.579220 4.882694 5.916302 34 H 4.323029 2.643520 1.931412 2.509080 3.109665 35 H 4.933112 2.743783 2.164383 1.092214 2.154702 36 H 8.156795 5.769555 5.888003 4.952193 5.662582 37 H 8.587964 6.546780 6.816471 6.306470 7.049121 38 H 10.045920 8.332406 8.556034 8.272501 8.870871 39 H 8.573112 7.285230 6.951917 7.079223 7.227265 40 H 6.816450 5.149922 4.642211 4.618594 4.801512 41 H 3.977109 3.821738 2.729809 3.865879 3.819693 42 H 5.535395 6.118768 5.429598 6.169057 6.063243 43 H 5.048446 5.060857 4.689044 5.087598 5.352832 44 H 2.737953 1.090205 2.183701 2.824832 4.234412 45 H 3.302173 1.089548 2.177461 2.730056 4.176170 46 H 6.048888 4.215433 2.776936 2.167129 1.091040 47 H 6.849083 4.714385 3.512460 2.173302 1.092133 48 H 5.884380 4.246371 2.832863 2.175847 1.091250 16 17 18 19 20 16 C 0.000000 17 C 2.432300 0.000000 18 C 2.228251 1.363546 0.000000 19 C 7.739293 6.607919 5.702272 0.000000 20 C 3.597718 2.533581 1.473741 4.228640 0.000000 21 C 4.718145 3.029045 2.501392 3.717718 1.398483 22 C 5.973303 4.403783 3.772241 2.452573 2.418854 23 C 6.320928 5.198315 4.267544 1.434745 2.793897 24 C 5.540395 4.932726 3.762629 2.453866 2.418162 25 C 4.158656 3.753055 2.486494 3.719832 1.397606 26 C 3.869880 6.255308 5.768935 10.310963 6.778875 27 C 4.880451 7.250061 6.575084 10.562625 7.396956 28 C 6.130197 8.536379 7.923527 11.900777 8.774650 29 C 6.575828 8.987992 8.560829 12.938425 9.562186 30 C 5.867913 8.212563 7.964677 12.743282 9.099987 31 C 4.528210 6.854616 6.612204 11.495777 7.769316 32 H 6.741310 7.914938 7.008221 8.787515 7.075868 33 H 5.746749 7.661229 7.227975 11.249734 8.072263 34 H 2.474899 4.226384 3.211735 7.113009 3.810181 35 H 2.119767 4.262794 4.330601 9.802136 5.702862 36 H 3.490638 1.079133 2.203726 6.596796 2.931149 37 H 4.821034 2.744180 2.723670 4.582972 2.157182 38 H 6.860665 5.069512 4.645760 2.670437 3.401945 39 H 6.182574 5.870073 4.631751 2.672852 3.401008 40 H 3.778996 4.019397 2.684269 4.593318 2.146423 41 H 4.904209 7.156764 6.307683 9.811433 6.943619 42 H 7.639476 10.053478 9.636756 13.957810 10.632559 43 H 6.506481 8.763902 8.657019 13.627434 9.867111 44 H 3.401428 5.174057 5.023236 9.877016 6.135564 45 H 2.559068 3.946719 3.543190 8.122186 4.481286 46 H 2.770050 4.798482 4.203930 8.599889 5.106612 47 H 2.685503 4.463998 4.389018 9.437720 5.582011 48 H 3.436421 5.698560 5.408809 10.260901 6.539154 21 22 23 24 25 21 C 0.000000 22 C 1.383603 0.000000 23 C 2.406160 1.397682 0.000000 24 C 2.781725 2.419062 1.396865 0.000000 25 C 2.408374 2.783072 2.407044 1.384604 0.000000 26 C 8.041996 9.084215 9.044910 7.944703 6.735069 27 C 8.719998 9.630880 9.394187 8.181226 7.094991 28 C 10.100171 11.013014 10.754875 9.521498 8.457498 29 C 10.849644 11.861475 11.730139 10.552507 9.408090 30 C 10.320907 11.431067 11.461306 10.378452 9.147186 31 C 8.965825 10.098173 10.186744 9.154376 7.893103 32 H 7.835424 8.270034 7.998148 7.246443 6.754615 33 H 9.081407 10.033483 10.084213 9.184551 8.139875 34 H 5.130415 6.017263 5.859567 4.745737 3.564086 35 H 6.796892 8.065988 8.396544 7.544166 6.171164 36 H 2.929518 4.246068 5.259842 5.267900 4.272302 37 H 1.084144 2.132466 3.384117 3.865629 3.395083 38 H 2.146076 1.083737 2.152797 3.400059 3.866776 39 H 3.865497 3.400241 2.152081 1.083784 2.146428 40 H 3.388615 3.865901 3.389677 2.141972 1.082846 41 H 8.285677 9.082345 8.713952 7.448296 6.462872 42 H 11.926784 12.928108 12.768819 11.570986 10.447678 43 H 11.040187 12.202462 12.316785 11.281043 10.017372 44 H 7.090424 8.243553 8.555994 7.784878 6.555092 45 H 5.412438 6.510089 6.810263 6.096837 4.911443 46 H 6.460172 7.448287 7.327953 6.172636 4.941976 47 H 6.777517 7.933745 8.087827 7.123761 5.811403 48 H 7.838992 8.943651 8.947427 7.839432 6.556381 26 27 28 29 30 26 C 0.000000 27 C 1.392327 0.000000 28 C 2.402669 1.383953 0.000000 29 C 2.821595 2.426567 1.383257 0.000000 30 C 2.441143 2.784578 2.378769 1.389069 0.000000 31 C 1.392539 2.375079 2.714934 2.388963 1.381988 32 H 5.661781 5.656447 6.494768 7.264960 7.269942 33 H 3.138015 3.615413 4.022330 4.046976 3.615457 34 H 3.201673 3.615112 4.998191 5.879859 5.637862 35 H 2.758670 4.034195 4.986109 5.040926 4.088795 36 H 7.309306 8.325326 9.606156 10.027161 9.207562 37 H 8.337117 9.155082 10.520318 11.155325 10.502590 38 H 10.059317 10.651429 12.035088 12.853301 12.376459 39 H 8.171981 8.225380 9.514256 10.638363 10.605202 40 H 5.920857 6.164762 7.505729 8.506459 8.337973 41 H 2.144638 1.081318 2.144996 3.400493 3.865789 42 H 3.904406 3.400075 2.142525 1.083108 2.164002 43 H 3.406398 3.867361 3.377199 2.164427 1.083420 44 H 2.725584 3.968432 4.898120 4.951576 4.020297 45 H 3.460037 4.490173 5.708557 6.124714 5.416441 46 H 3.318437 3.650456 4.733255 5.439776 5.223053 47 H 4.011094 4.728251 5.641215 5.965877 5.414713 48 H 2.674198 3.197224 3.933925 4.245696 3.861230 31 32 33 34 35 31 C 0.000000 32 H 6.517568 0.000000 33 H 3.128233 4.158315 0.000000 34 H 4.437158 4.930838 4.908060 0.000000 35 H 2.822167 7.123932 4.815112 3.506713 0.000000 36 H 7.852708 8.720201 8.593707 5.265593 5.207248 37 H 9.126438 8.295088 9.263236 5.657661 6.804866 38 H 11.028553 9.019646 10.872978 7.038976 8.933209 39 H 9.455892 7.298297 9.452405 5.027738 8.084139 40 H 7.141732 6.402110 7.552322 2.780508 5.631365 41 H 3.363064 5.301353 4.155604 3.176073 4.518695 42 H 3.383963 8.051350 4.811368 6.932032 6.047859 43 H 2.131757 8.060470 4.140493 6.556250 4.556388 44 H 2.784758 5.155644 2.706545 3.635336 2.578280 45 H 4.092192 4.583262 3.797479 2.549992 3.020183 46 H 4.244269 7.381615 6.225036 2.682964 3.059543 47 H 4.435618 8.573713 6.848363 3.918351 2.519752 48 H 3.077297 7.891255 5.745585 3.780647 2.474129 36 37 38 39 40 36 H 0.000000 37 H 2.318867 0.000000 38 H 4.710671 2.458587 0.000000 39 H 6.279532 4.949362 4.293608 0.000000 40 H 4.740172 4.289591 4.949613 2.472933 0.000000 41 H 8.232728 8.832212 10.125160 7.389701 5.486871 42 H 11.088530 12.237739 13.924998 11.616286 9.525975 43 H 9.709452 11.137559 13.115720 11.561086 9.251024 44 H 6.070680 7.099086 9.048648 8.299417 6.115018 45 H 4.855907 5.510304 7.326422 6.668889 4.601852 46 H 5.806408 6.891730 8.473584 6.398952 4.060671 47 H 5.351012 6.960936 8.863810 7.542636 5.152182 48 H 6.691443 8.112388 9.931836 8.107853 5.720263 41 42 43 44 45 41 H 0.000000 42 H 4.282083 0.000000 43 H 4.948662 2.527134 0.000000 44 H 4.458096 5.950082 4.495363 0.000000 45 H 4.573249 7.182213 6.059580 1.771857 0.000000 46 H 3.491811 6.394868 6.056853 4.764106 4.401799 47 H 4.896725 6.880619 5.993675 4.926028 4.821896 48 H 3.559103 5.141978 4.556782 4.424372 4.739224 46 47 48 46 H 0.000000 47 H 1.774104 0.000000 48 H 1.771307 1.768982 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308818 0.0724531 0.0653865 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5996723743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.003931 0.001056 -0.001212 Rot= 1.000000 -0.000030 -0.000025 0.000098 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=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 3.89D-15 for 2569. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 2743 2727. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2569. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2204 1158. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649533 A.U. after 8 cycles NFock= 8 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 0.000048974 0.000040375 0.000040753 2 9 -0.000007002 0.000009393 -0.000004283 3 9 -0.000021368 0.000009280 0.000015614 4 8 -0.000023233 0.000010161 0.000036187 5 7 -0.000003955 -0.000060666 -0.000008795 6 7 -0.000004245 0.000040625 -0.000053611 7 7 -0.000022871 -0.000032610 0.000019830 8 7 0.000055501 -0.000008233 -0.000009785 9 7 0.000006702 0.000023353 0.000039242 10 6 0.000082098 0.000011830 0.000047663 11 6 -0.000014638 0.000054701 -0.000020202 12 6 -0.000009521 0.000069436 0.000021618 13 6 0.000048362 -0.000050722 0.000039348 14 6 -0.000026684 -0.000032632 0.000003864 15 6 0.000009779 0.000003322 -0.000017067 16 6 -0.000063363 -0.000011377 -0.000018851 17 6 -0.000023092 -0.000045844 0.000021142 18 6 -0.000023917 0.000047541 -0.000010638 19 6 -0.000021901 -0.000041001 -0.000093488 20 6 -0.000026262 0.000013805 0.000002165 21 6 -0.000007963 -0.000007375 0.000058050 22 6 -0.000054680 0.000028959 0.000012166 23 6 0.000018771 0.000014386 0.000032021 24 6 0.000015320 0.000002494 -0.000036607 25 6 0.000059497 -0.000025061 -0.000013014 26 6 0.000027879 0.000017891 -0.000000081 27 6 -0.000008783 0.000001602 0.000003028 28 6 0.000044592 -0.000019128 -0.000043512 29 6 -0.000025580 0.000016765 0.000025819 30 6 -0.000001609 0.000004737 -0.000005011 31 6 0.000004451 -0.000021706 -0.000033373 32 1 0.000003163 -0.000001650 0.000005354 33 1 -0.000002811 -0.000015485 0.000005813 34 1 -0.000024302 0.000010981 -0.000054349 35 1 0.000006070 -0.000031941 0.000002022 36 1 -0.000007679 -0.000009000 0.000002238 37 1 0.000003494 -0.000007232 0.000006588 38 1 -0.000013805 0.000004628 0.000004592 39 1 0.000007566 -0.000002217 -0.000013358 40 1 0.000005758 -0.000005435 0.000002199 41 1 -0.000004835 -0.000001378 0.000003150 42 1 0.000002889 0.000000145 -0.000004719 43 1 0.000000944 0.000000002 -0.000000667 44 1 -0.000000575 -0.000027138 0.000018502 45 1 -0.000017721 0.000004680 -0.000014469 46 1 -0.000001477 0.000002942 0.000005391 47 1 0.000012418 0.000013226 -0.000002371 48 1 -0.000000357 0.000000570 -0.000016109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093488 RMS 0.000027027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067189 RMS 0.000017772 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= -2.27D-06 DEPred=-2.45D-06 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 4.2426D-01 4.5449D-02 Trust test= 9.29D-01 RLast= 1.51D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00263 0.00301 0.00488 0.00781 0.00939 Eigenvalues --- 0.01100 0.01112 0.01280 0.01530 0.01607 Eigenvalues --- 0.01662 0.01752 0.01811 0.01862 0.01967 Eigenvalues --- 0.02122 0.02127 0.02177 0.02183 0.02212 Eigenvalues --- 0.02213 0.02216 0.02224 0.02238 0.02243 Eigenvalues --- 0.02246 0.02263 0.02264 0.02273 0.02282 Eigenvalues --- 0.02297 0.02302 0.02386 0.02465 0.02481 Eigenvalues --- 0.02549 0.02741 0.03226 0.04404 0.04543 Eigenvalues --- 0.05062 0.05414 0.05461 0.05571 0.05616 Eigenvalues --- 0.05877 0.06901 0.07960 0.09588 0.12759 Eigenvalues --- 0.15728 0.15938 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16013 0.16061 0.16271 0.17608 Eigenvalues --- 0.18721 0.19087 0.20708 0.22004 0.22107 Eigenvalues --- 0.22366 0.22893 0.23109 0.23541 0.23665 Eigenvalues --- 0.23777 0.24143 0.24572 0.24915 0.24992 Eigenvalues --- 0.24999 0.24999 0.25077 0.25152 0.25198 Eigenvalues --- 0.26409 0.27716 0.28969 0.29313 0.29825 Eigenvalues --- 0.30651 0.31643 0.32973 0.34559 0.34645 Eigenvalues --- 0.34684 0.34714 0.34954 0.35034 0.35314 Eigenvalues --- 0.35468 0.35528 0.35533 0.35577 0.35618 Eigenvalues --- 0.35651 0.35825 0.35924 0.36004 0.36119 Eigenvalues --- 0.38386 0.38590 0.40382 0.42175 0.42782 Eigenvalues --- 0.43419 0.43485 0.44110 0.46063 0.46697 Eigenvalues --- 0.46907 0.47076 0.47206 0.47322 0.47439 Eigenvalues --- 0.48215 0.48521 0.48610 0.50369 0.52171 Eigenvalues --- 0.52538 0.53155 0.54056 0.56034 0.59891 Eigenvalues --- 0.63809 0.65029 1.29959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.94513749D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38850 -0.34629 0.03010 -0.00112 -0.01582 RFO-DIIS coefs: -0.06146 0.00610 Iteration 1 RMS(Cart)= 0.00243806 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28218 0.00000 -0.00012 0.00003 -0.00009 3.28209 R2 3.24924 -0.00001 0.00002 -0.00002 0.00001 3.24925 R3 2.56701 0.00001 0.00002 0.00003 0.00005 2.56706 R4 2.53865 -0.00003 0.00002 -0.00011 -0.00010 2.53855 R5 2.65410 -0.00005 -0.00002 -0.00017 -0.00019 2.65391 R6 1.84285 -0.00005 0.00007 -0.00014 -0.00007 1.84278 R7 2.55503 0.00001 -0.00003 0.00002 -0.00001 2.55502 R8 2.54266 0.00002 -0.00002 0.00006 0.00004 2.54270 R9 2.73329 0.00003 -0.00003 -0.00002 -0.00005 2.73324 R10 2.48919 0.00001 0.00002 0.00001 0.00003 2.48922 R11 2.56703 0.00000 -0.00003 -0.00000 -0.00003 2.56700 R12 2.48863 0.00003 0.00001 -0.00001 0.00000 2.48863 R13 2.45558 0.00002 0.00005 0.00000 0.00005 2.45563 R14 2.61050 0.00002 -0.00000 0.00002 0.00001 2.61051 R15 2.18622 0.00002 -0.00001 0.00000 -0.00001 2.18621 R16 2.04228 0.00001 0.00000 0.00001 0.00002 2.04230 R17 2.04184 -0.00001 0.00001 -0.00001 0.00000 2.04185 R18 2.93296 0.00004 -0.00002 0.00011 0.00009 2.93305 R19 2.06019 -0.00002 0.00003 -0.00004 -0.00001 2.06018 R20 2.05895 -0.00001 0.00001 -0.00000 0.00001 2.05896 R21 2.95460 0.00003 0.00012 -0.00002 0.00010 2.95470 R22 2.88253 0.00005 -0.00007 0.00018 0.00011 2.88265 R23 2.90087 0.00000 0.00001 0.00000 0.00001 2.90088 R24 2.84721 0.00002 0.00010 -0.00003 0.00007 2.84728 R25 2.06399 -0.00002 0.00001 -0.00004 -0.00003 2.06396 R26 2.06177 -0.00000 0.00000 -0.00001 -0.00000 2.06176 R27 2.06383 -0.00002 0.00001 -0.00004 -0.00003 2.06381 R28 2.06216 0.00002 -0.00000 0.00004 0.00003 2.06220 R29 2.57673 -0.00000 -0.00002 0.00002 -0.00000 2.57673 R30 2.03927 0.00001 -0.00000 0.00002 0.00001 2.03928 R31 2.78497 -0.00000 -0.00000 -0.00002 -0.00002 2.78494 R32 2.71128 -0.00004 0.00003 -0.00006 -0.00003 2.71125 R33 2.64275 0.00004 -0.00002 0.00006 0.00004 2.64279 R34 2.64109 0.00006 -0.00004 0.00009 0.00005 2.64114 R35 2.61463 -0.00004 0.00000 -0.00007 -0.00007 2.61456 R36 2.04874 -0.00000 0.00001 0.00000 0.00001 2.04874 R37 2.64124 0.00006 -0.00003 0.00010 0.00008 2.64131 R38 2.04797 0.00001 -0.00000 0.00002 0.00002 2.04799 R39 2.63969 0.00003 -0.00002 0.00004 0.00002 2.63971 R40 2.61652 -0.00004 0.00001 -0.00006 -0.00005 2.61647 R41 2.04805 0.00001 -0.00000 0.00003 0.00003 2.04808 R42 2.04628 -0.00000 0.00000 -0.00000 0.00000 2.04629 R43 2.63112 0.00000 -0.00002 0.00001 -0.00001 2.63111 R44 2.63152 0.00002 -0.00000 0.00004 0.00004 2.63156 R45 2.61529 0.00002 -0.00000 0.00005 0.00005 2.61534 R46 2.04340 -0.00000 0.00000 -0.00001 -0.00001 2.04339 R47 2.61398 0.00001 -0.00002 0.00002 0.00000 2.61398 R48 2.62496 -0.00002 0.00003 -0.00003 -0.00000 2.62496 R49 2.04678 0.00000 -0.00001 0.00001 0.00000 2.04678 R50 2.61158 -0.00001 -0.00001 -0.00002 -0.00003 2.61154 R51 2.04737 -0.00000 0.00000 0.00000 0.00001 2.04737 A1 1.56125 0.00003 0.00008 0.00005 0.00013 1.56138 A2 1.86974 -0.00004 -0.00002 -0.00010 -0.00012 1.86963 A3 1.90970 -0.00003 0.00002 -0.00014 -0.00012 1.90958 A4 2.10681 0.00002 0.00017 0.00008 0.00025 2.10706 A5 2.26612 0.00001 -0.00017 0.00007 -0.00010 2.26602 A6 1.78954 0.00006 -0.00002 0.00026 0.00023 1.78978 A7 1.78739 0.00004 -0.00002 0.00021 0.00019 1.78758 A8 1.96180 -0.00002 0.00011 -0.00009 0.00001 1.96181 A9 2.00860 -0.00006 0.00002 -0.00028 -0.00026 2.00834 A10 2.12394 0.00003 -0.00002 0.00013 0.00011 2.12405 A11 2.15062 0.00003 -0.00000 0.00015 0.00015 2.15077 A12 1.92954 -0.00001 0.00000 -0.00005 -0.00004 1.92950 A13 2.14571 -0.00001 0.00003 -0.00005 -0.00002 2.14569 A14 2.20791 0.00002 -0.00004 0.00010 0.00006 2.20797 A15 1.96767 -0.00001 0.00002 -0.00003 -0.00000 1.96767 A16 1.90269 0.00001 -0.00018 0.00021 0.00004 1.90273 A17 1.85256 0.00001 0.00006 0.00008 0.00014 1.85271 A18 1.92417 0.00000 -0.00002 -0.00003 -0.00005 1.92412 A19 1.91628 -0.00001 0.00006 -0.00009 -0.00003 1.91625 A20 1.89813 -0.00001 0.00006 -0.00015 -0.00009 1.89804 A21 1.91858 0.00000 0.00006 -0.00002 0.00004 1.91862 A22 1.92453 -0.00002 0.00038 -0.00038 0.00000 1.92453 A23 1.86674 0.00000 -0.00020 0.00009 -0.00011 1.86663 A24 1.91353 0.00001 0.00007 0.00005 0.00013 1.91365 A25 1.91267 -0.00000 -0.00013 0.00012 -0.00001 1.91267 A26 1.92733 0.00000 -0.00019 0.00014 -0.00006 1.92728 A27 1.94586 -0.00003 0.00004 -0.00017 -0.00013 1.94573 A28 1.93391 -0.00002 0.00056 -0.00042 0.00014 1.93405 A29 1.88239 0.00002 -0.00028 0.00022 -0.00007 1.88232 A30 1.90829 0.00004 -0.00009 0.00018 0.00009 1.90838 A31 1.90293 -0.00001 -0.00013 0.00007 -0.00006 1.90287 A32 1.88923 -0.00001 -0.00012 0.00014 0.00002 1.88925 A33 1.92113 -0.00001 -0.00003 -0.00009 -0.00012 1.92101 A34 1.92852 -0.00001 0.00004 -0.00001 0.00002 1.92854 A35 1.93297 0.00001 0.00002 0.00007 0.00009 1.93305 A36 1.89729 0.00000 -0.00001 0.00001 -0.00000 1.89729 A37 1.89402 0.00000 -0.00003 0.00001 -0.00002 1.89400 A38 1.88899 -0.00000 0.00002 0.00001 0.00003 1.88903 A39 1.98295 -0.00002 -0.00010 0.00001 -0.00009 1.98286 A40 2.13673 0.00005 0.00008 0.00022 0.00030 2.13703 A41 2.16315 -0.00003 -0.00001 -0.00019 -0.00020 2.16295 A42 1.92855 -0.00003 -0.00002 -0.00012 -0.00014 1.92841 A43 2.11136 0.00001 -0.00002 0.00007 0.00005 2.11141 A44 2.24302 0.00002 0.00003 0.00007 0.00010 2.24312 A45 1.99016 0.00003 -0.00006 0.00014 0.00008 1.99024 A46 2.08594 -0.00002 0.00003 -0.00010 -0.00007 2.08588 A47 2.20699 -0.00001 0.00003 -0.00005 -0.00002 2.20697 A48 2.11363 -0.00000 -0.00001 0.00002 0.00001 2.11365 A49 2.09376 -0.00002 0.00003 -0.00008 -0.00005 2.09371 A50 2.07579 0.00002 -0.00002 0.00006 0.00004 2.07583 A51 2.10811 -0.00001 0.00001 -0.00005 -0.00003 2.10808 A52 2.09674 0.00002 -0.00001 0.00006 0.00004 2.09678 A53 2.07817 -0.00000 -0.00000 -0.00001 -0.00001 2.07816 A54 2.09079 -0.00001 0.00002 -0.00001 0.00000 2.09079 A55 2.10108 -0.00001 0.00001 -0.00003 -0.00002 2.10107 A56 2.09128 0.00002 -0.00003 0.00005 0.00001 2.09129 A57 2.09376 0.00000 0.00001 0.00003 0.00004 2.09380 A58 2.09658 -0.00003 0.00003 -0.00008 -0.00005 2.09653 A59 2.09284 0.00003 -0.00004 0.00006 0.00001 2.09285 A60 2.09183 -0.00002 0.00003 -0.00004 -0.00001 2.09182 A61 2.09125 0.00002 -0.00003 0.00004 0.00001 2.09126 A62 2.10011 0.00000 -0.00000 -0.00000 -0.00001 2.10010 A63 2.10695 -0.00000 -0.00000 -0.00002 -0.00002 2.10694 A64 2.08218 0.00001 0.00002 0.00001 0.00002 2.08221 A65 2.09403 -0.00001 -0.00001 0.00001 -0.00001 2.09402 A66 2.10454 0.00000 -0.00003 0.00001 -0.00002 2.10453 A67 2.13565 0.00002 -0.00000 0.00005 0.00005 2.13569 A68 2.04285 -0.00002 0.00003 -0.00006 -0.00003 2.04282 A69 2.09200 0.00001 -0.00003 0.00005 0.00002 2.09202 A70 2.08907 -0.00001 -0.00001 -0.00008 -0.00009 2.08899 A71 2.10211 0.00000 0.00004 0.00003 0.00006 2.10217 A72 2.07022 0.00001 -0.00001 0.00005 0.00004 2.07026 A73 2.07422 0.00001 -0.00001 0.00001 0.00000 2.07422 A74 2.13875 -0.00001 0.00002 -0.00006 -0.00004 2.13871 A75 2.06288 0.00001 -0.00001 0.00004 0.00003 2.06291 A76 2.09658 -0.00001 0.00002 -0.00006 -0.00005 2.09653 A77 2.12372 -0.00000 -0.00000 0.00002 0.00002 2.12374 A78 2.07884 -0.00000 0.00000 -0.00002 -0.00001 2.07883 A79 2.12399 0.00000 0.00000 0.00003 0.00003 2.12403 A80 2.08035 0.00000 -0.00001 -0.00001 -0.00002 2.08033 A81 2.07909 0.00001 -0.00001 0.00003 0.00002 2.07911 A82 2.05305 -0.00002 0.00003 -0.00007 -0.00005 2.05300 A83 2.15105 0.00001 -0.00002 0.00004 0.00002 2.15107 A84 3.14085 -0.00007 0.00057 -0.00375 -0.00318 3.13767 A85 3.14446 -0.00005 0.00069 -0.00294 -0.00225 3.14221 D1 -0.00006 -0.00003 0.00082 -0.00166 -0.00085 -0.00091 D2 3.11369 -0.00001 -0.00014 -0.00004 -0.00019 3.11350 D3 0.00662 0.00003 -0.00069 0.00160 0.00091 0.00753 D4 -3.11256 0.00001 -0.00028 0.00074 0.00046 -3.11211 D5 1.21759 0.00002 0.00107 0.00025 0.00133 1.21891 D6 -0.89412 0.00001 0.00070 0.00045 0.00114 -0.89298 D7 -2.99033 0.00002 0.00084 0.00044 0.00127 -2.98905 D8 0.00251 -0.00000 -0.00019 0.00002 -0.00017 0.00233 D9 3.11147 0.00001 0.00026 0.00034 0.00060 3.11207 D10 -0.00390 0.00000 0.00012 0.00007 0.00019 -0.00370 D11 -3.13846 -0.00000 -0.00003 -0.00014 -0.00017 -3.13863 D12 -3.10895 -0.00001 -0.00040 -0.00029 -0.00069 -3.10964 D13 0.03967 -0.00001 -0.00055 -0.00050 -0.00105 0.03862 D14 -1.58288 0.00001 -0.00003 0.00024 0.00021 -1.58266 D15 2.55749 -0.00000 0.00011 0.00015 0.00026 2.55774 D16 0.51566 0.00000 0.00010 0.00017 0.00027 0.51593 D17 1.51863 0.00001 0.00054 0.00063 0.00117 1.51980 D18 -0.62419 0.00001 0.00068 0.00054 0.00122 -0.62297 D19 -2.66601 0.00001 0.00066 0.00056 0.00122 -2.66479 D20 -0.00041 -0.00000 0.00021 -0.00011 0.00010 -0.00030 D21 3.13405 0.00000 0.00004 0.00002 0.00005 3.13410 D22 -0.00183 0.00000 -0.00014 0.00015 0.00001 -0.00183 D23 -3.13616 0.00000 0.00003 0.00002 0.00006 -3.13611 D24 0.00336 -0.00000 0.00001 -0.00013 -0.00012 0.00324 D25 3.13761 0.00000 0.00017 0.00009 0.00026 3.13788 D26 -0.00652 0.00002 -0.00071 0.00125 0.00054 -0.00598 D27 -3.11978 0.00000 0.00026 -0.00041 -0.00014 -3.11992 D28 0.01194 0.00001 0.00017 0.00003 0.00019 0.01213 D29 3.13985 -0.00000 0.00024 -0.00048 -0.00024 3.13961 D30 0.89517 0.00000 0.00036 0.00065 0.00101 0.89618 D31 3.01349 -0.00001 0.00092 0.00019 0.00111 3.01460 D32 -1.15168 0.00000 0.00065 0.00047 0.00112 -1.15055 D33 3.02594 0.00002 0.00013 0.00088 0.00101 3.02695 D34 -1.13893 0.00000 0.00070 0.00042 0.00112 -1.13781 D35 0.97909 0.00001 0.00042 0.00071 0.00113 0.98021 D36 -1.16635 0.00000 0.00023 0.00062 0.00085 -1.16550 D37 0.95197 -0.00001 0.00079 0.00016 0.00096 0.95293 D38 3.06999 -0.00000 0.00052 0.00045 0.00097 3.07095 D39 -1.04247 -0.00001 0.00031 0.00005 0.00035 -1.04211 D40 1.08725 0.00001 0.00061 -0.00014 0.00048 1.08773 D41 -3.13104 0.00000 0.00062 -0.00008 0.00054 -3.13050 D42 3.12598 -0.00001 -0.00006 0.00029 0.00022 3.12621 D43 -1.02748 0.00001 0.00024 0.00010 0.00035 -1.02714 D44 1.03741 0.00001 0.00025 0.00016 0.00041 1.03782 D45 1.01681 -0.00002 0.00017 0.00001 0.00018 1.01700 D46 -3.13665 0.00001 0.00048 -0.00017 0.00031 -3.13634 D47 -1.07176 -0.00000 0.00049 -0.00011 0.00037 -1.07138 D48 -0.01744 -0.00001 0.00058 -0.00016 0.00042 -0.01702 D49 -3.13989 -0.00001 0.00067 -0.00050 0.00017 -3.13972 D50 2.06166 -0.00000 0.00046 -0.00007 0.00040 2.06206 D51 -1.06079 -0.00001 0.00056 -0.00041 0.00015 -1.06064 D52 -2.11185 0.00001 0.00035 0.00017 0.00051 -2.11133 D53 1.04889 0.00001 0.00045 -0.00018 0.00027 1.04916 D54 0.99761 -0.00000 0.00014 -0.00005 0.00008 0.99769 D55 3.09331 -0.00001 0.00012 -0.00010 0.00002 3.09333 D56 -1.09686 -0.00001 0.00018 -0.00005 0.00013 -1.09674 D57 -1.14683 0.00001 -0.00054 0.00047 -0.00007 -1.14690 D58 0.94887 0.00001 -0.00055 0.00042 -0.00013 0.94873 D59 3.04188 0.00001 -0.00049 0.00047 -0.00002 3.04185 D60 3.07399 0.00000 -0.00027 0.00015 -0.00012 3.07387 D61 -1.11350 -0.00000 -0.00028 0.00010 -0.00018 -1.11368 D62 0.97951 -0.00000 -0.00023 0.00016 -0.00007 0.97944 D63 2.38349 -0.00001 -0.00103 -0.00174 -0.00277 2.38072 D64 -0.78886 0.00001 -0.00209 0.00005 -0.00204 -0.79090 D65 -1.74815 -0.00003 -0.00066 -0.00212 -0.00278 -1.75093 D66 1.36268 -0.00001 -0.00173 -0.00032 -0.00205 1.36063 D67 0.32275 -0.00002 -0.00094 -0.00184 -0.00279 0.31997 D68 -2.84960 0.00000 -0.00200 -0.00005 -0.00205 -2.85165 D69 -0.01172 -0.00002 0.00045 -0.00127 -0.00082 -0.01255 D70 -3.13852 -0.00002 0.00037 -0.00073 -0.00036 -3.13888 D71 3.10531 -0.00001 0.00001 -0.00034 -0.00033 3.10498 D72 -0.02149 0.00000 -0.00007 0.00021 0.00014 -0.02135 D73 2.84463 0.00001 0.00013 0.00066 0.00079 2.84542 D74 -0.30027 0.00001 0.00012 0.00061 0.00073 -0.29955 D75 -0.31249 -0.00000 0.00021 0.00009 0.00030 -0.31219 D76 2.82579 -0.00000 0.00020 0.00004 0.00024 2.82603 D77 3.12657 -0.00000 0.00000 -0.00006 -0.00006 3.12651 D78 -0.03427 0.00000 -0.00002 -0.00002 -0.00004 -0.03431 D79 -0.01174 0.00000 0.00001 -0.00001 0.00001 -0.01174 D80 3.11060 0.00000 -0.00001 0.00003 0.00003 3.11062 D81 -3.12967 0.00000 -0.00000 0.00006 0.00006 -3.12961 D82 0.00545 -0.00000 -0.00000 0.00004 0.00003 0.00549 D83 0.00868 -0.00000 -0.00001 0.00001 -0.00001 0.00868 D84 -3.13938 -0.00000 -0.00001 -0.00002 -0.00003 -3.13941 D85 0.00651 -0.00000 -0.00000 -0.00003 -0.00004 0.00648 D86 3.13870 0.00000 -0.00001 0.00006 0.00005 3.13875 D87 -3.11603 -0.00000 0.00002 -0.00007 -0.00006 -3.11608 D88 0.01616 -0.00000 0.00001 0.00002 0.00002 0.01619 D89 3.14050 0.00000 -0.00002 0.00019 0.00018 3.14067 D90 0.00190 0.00000 -0.00001 0.00008 0.00007 0.00197 D91 0.00825 0.00000 -0.00000 0.00010 0.00010 0.00835 D92 -3.13034 -0.00000 0.00000 -0.00002 -0.00001 -3.13035 D93 3.13968 -0.00000 0.00002 -0.00020 -0.00018 3.13950 D94 0.00054 -0.00000 0.00000 -0.00011 -0.00011 0.00043 D95 -0.00491 -0.00000 0.00001 -0.00008 -0.00007 -0.00498 D96 3.13914 0.00000 -0.00001 0.00001 0.00000 3.13914 D97 -0.00045 0.00000 0.00000 0.00004 0.00004 -0.00041 D98 -3.13553 0.00000 0.00000 0.00006 0.00006 -3.13547 D99 3.13867 -0.00000 0.00002 -0.00005 -0.00003 3.13864 D100 0.00359 -0.00000 0.00002 -0.00002 -0.00001 0.00358 D101 -3.12447 -0.00000 0.00000 -0.00015 -0.00015 -3.12462 D102 0.01293 -0.00000 0.00000 -0.00017 -0.00017 0.01276 D103 -0.00103 0.00000 -0.00009 0.00018 0.00009 -0.00095 D104 3.13637 0.00001 -0.00009 0.00015 0.00006 3.13644 D105 -0.01474 0.00001 0.00000 0.00024 0.00025 -0.01450 D106 3.12361 0.00000 0.00001 0.00007 0.00008 3.12368 D107 -3.13783 -0.00000 0.00010 -0.00009 0.00001 -3.13782 D108 0.00052 -0.00001 0.00010 -0.00026 -0.00016 0.00036 D109 -3.14078 -0.00000 0.00003 -0.00005 -0.00002 -3.14080 D110 0.00090 0.00000 0.00003 0.00004 0.00006 0.00096 D111 0.00503 -0.00000 0.00003 -0.00003 0.00000 0.00503 D112 -3.13648 0.00000 0.00003 0.00006 0.00009 -3.13639 D113 3.14151 -0.00000 0.00002 -0.00009 -0.00006 3.14145 D114 -0.00105 0.00000 0.00000 0.00003 0.00003 -0.00101 D115 -0.00017 -0.00000 0.00003 -0.00017 -0.00015 -0.00031 D116 3.14047 -0.00000 0.00000 -0.00005 -0.00005 3.14041 D117 -0.00037 0.00000 -0.00001 0.00009 0.00008 -0.00029 D118 -3.14110 0.00000 -0.00003 0.00011 0.00008 -3.14102 D119 -3.14099 -0.00000 0.00001 -0.00003 -0.00002 -3.14101 D120 0.00147 -0.00000 -0.00000 -0.00001 -0.00002 0.00145 D121 3.13859 -0.00000 -0.00005 -0.00004 -0.00009 3.13850 D122 0.00019 0.00000 -0.00005 0.00013 0.00008 0.00027 D123 -0.00385 -0.00000 -0.00004 -0.00006 -0.00010 -0.00394 D124 3.14094 0.00000 -0.00004 0.00011 0.00007 3.14102 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.012044 0.000006 NO RMS Displacement 0.002438 0.000004 NO Predicted change in Energy=-4.468992D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973450 7.925453 6.664015 2 9 0 -2.015742 10.805823 2.821150 3 9 0 2.343529 9.413802 -0.076710 4 8 0 1.088024 8.427509 4.442255 5 7 0 1.128553 11.183873 5.098558 6 7 0 2.113981 10.904105 5.981012 7 7 0 2.744849 12.570432 4.594620 8 7 0 -0.485819 7.383276 6.489009 9 7 0 3.759059 4.256079 12.005500 10 6 0 3.055984 11.758744 5.638462 11 6 0 1.527669 12.176372 4.282390 12 6 0 -0.105072 10.428817 5.104516 13 6 0 -0.056646 9.193067 4.166646 14 6 0 -1.345743 8.330989 4.366083 15 6 0 -1.351715 7.106235 3.440659 16 6 0 -1.469304 7.875818 5.797078 17 6 0 -2.190469 7.233817 8.029672 18 6 0 -0.870252 7.018960 7.764867 19 6 0 2.981471 4.725624 11.289063 20 6 0 0.124177 6.438808 8.684874 21 6 0 -0.112153 6.382585 10.062117 22 6 0 0.818366 5.820410 10.917892 23 6 0 2.013464 5.308383 10.404866 24 6 0 2.264484 5.368290 9.032038 25 6 0 1.325337 5.929636 8.183540 26 6 0 0.055767 9.655173 2.717247 27 6 0 1.165881 9.314241 1.949151 28 6 0 1.262119 9.758361 0.641903 29 6 0 0.288810 10.542175 0.048848 30 6 0 -0.823769 10.890352 0.804129 31 6 0 -0.916887 10.444520 2.108891 32 1 0 3.999700 11.804144 6.163186 33 1 0 0.905410 12.574805 3.494023 34 1 0 0.954363 8.015547 5.315956 35 1 0 -2.208021 8.958883 4.131289 36 1 0 -2.740681 7.008377 8.930219 37 1 0 -1.024506 6.797716 10.475224 38 1 0 0.629674 5.782629 11.984419 39 1 0 3.192658 4.972877 8.636107 40 1 0 1.515342 5.971991 7.118335 41 1 0 1.949492 8.706687 2.380513 42 1 0 0.404722 10.869001 -0.977249 43 1 0 -1.620102 11.501402 0.396358 44 1 0 -0.925886 11.087087 4.819068 45 1 0 -0.257381 10.105166 6.133680 46 1 0 -0.459926 6.501969 3.613688 47 1 0 -2.233924 6.490140 3.627369 48 1 0 -1.364795 7.412860 2.393436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.897075 0.000000 3 F 8.713370 5.416508 0.000000 4 O 4.656592 4.232933 4.792715 0.000000 5 N 5.467576 3.900783 5.602920 2.833711 0.000000 6 N 5.934713 5.200866 6.242571 3.090936 1.352059 7 N 7.652265 5.377943 5.652140 4.464537 2.188357 8 N 2.552037 5.244777 7.432154 2.785068 4.357074 9 N 9.344648 12.672796 13.213085 9.040903 10.130140 10 C 7.218030 5.879431 6.218483 4.049803 2.082537 11 C 6.633439 4.070552 5.224861 3.777938 1.345540 12 C 4.114178 3.001092 5.819880 2.422251 1.446367 13 C 4.043691 2.872177 4.880126 1.404389 2.497292 14 C 2.845063 2.993413 5.875510 2.436870 3.846766 15 C 3.700158 3.809419 5.599248 2.949794 5.052474 16 C 1.736807 4.211849 7.169691 2.946156 4.263804 17 C 1.719430 6.318105 9.540592 5.004296 5.933825 18 C 2.541072 6.331889 8.806474 4.105923 5.333942 19 C 8.190913 11.560558 12.311245 8.010485 9.135898 20 C 3.986135 7.617961 9.515327 4.783695 6.032087 21 C 4.702612 8.695993 10.863446 6.099589 7.016312 22 C 6.074911 9.921882 11.667041 6.985954 7.920076 23 C 6.761090 10.196524 11.261743 6.792505 7.966264 24 C 6.291468 9.298507 9.967031 5.639946 7.112216 25 C 4.977130 7.980930 9.022631 4.504765 6.096134 26 C 5.267359 2.371907 3.619158 2.355497 3.026291 27 C 6.425943 3.620487 2.345395 2.647248 3.662743 28 C 7.587188 4.073164 1.343344 4.030404 4.680993 29 C 7.826239 3.614710 2.347522 4.940909 5.159120 30 C 6.910139 2.344424 3.603866 4.791295 4.726504 31 C 5.596812 1.358431 4.058268 3.678667 3.697104 32 H 7.994992 6.953517 6.884252 4.779239 3.124364 33 H 6.834536 3.480688 4.980989 4.258233 2.135185 34 H 4.153685 4.778204 5.741581 0.975157 3.180550 35 H 2.840521 2.272581 6.215369 3.353054 4.125400 36 H 2.455788 7.229582 10.618852 6.067515 6.862024 37 H 4.426680 8.696685 11.381163 6.596644 7.265162 38 H 6.773544 10.779434 12.711944 8.005604 8.765694 39 H 7.115318 9.744969 9.816110 5.826865 7.439842 40 H 4.916470 7.368873 8.018767 3.656990 5.602930 41 H 6.572220 4.508173 2.587126 2.251855 3.768045 42 H 8.858072 4.504495 2.586029 5.983211 6.126868 43 H 7.341831 2.553425 4.504690 5.757782 5.455879 44 H 4.194315 2.293158 6.120261 3.357257 2.075622 45 H 3.522704 3.815182 6.768431 2.735976 2.038602 46 H 4.201025 4.644550 5.473314 2.605835 5.162202 47 H 3.439221 4.395760 6.574274 3.931002 5.958337 48 H 4.592207 3.481216 4.884368 3.353131 5.268302 6 7 8 9 10 6 N 0.000000 7 N 2.257592 0.000000 8 N 4.406048 6.397852 0.000000 9 N 9.121238 11.183837 7.630860 0.000000 10 C 1.317239 1.358399 5.693200 9.865266 0.000000 11 C 2.201759 1.316927 5.647749 11.285237 2.085447 12 C 2.432764 3.601188 3.367062 10.032835 3.470747 13 C 3.306236 4.408869 2.975382 10.019036 4.293881 14 C 4.604195 5.895595 2.478799 10.051098 5.722207 15 C 5.734829 6.926103 3.181032 10.373037 6.775248 16 C 4.695135 6.422179 1.299465 8.887226 5.964940 17 C 6.016337 8.039676 2.302567 7.750549 7.329265 18 C 5.213649 7.344267 1.381423 6.859081 6.511719 19 C 8.191554 10.315646 6.490434 1.156891 9.022173 20 C 5.586507 7.822717 2.466969 5.385465 6.795428 21 C 6.485000 8.737587 3.729358 4.825458 7.649111 22 C 7.203843 9.447639 4.874264 3.503955 8.254885 23 C 7.133911 9.329053 5.087783 2.591616 8.087807 24 C 6.322710 8.473032 4.253391 3.508880 7.278787 25 C 5.497130 7.680855 2.874855 4.830235 6.591743 26 C 4.055643 4.387986 4.436330 11.363812 4.686129 27 C 4.436492 4.482680 5.202600 11.551611 4.812390 28 C 5.526706 5.072494 6.548661 12.870165 5.673190 29 C 6.217139 5.550675 7.214871 13.947012 6.354610 30 C 5.952368 5.470423 6.688173 13.801689 6.259183 31 C 4.938695 4.909853 5.361201 12.573947 5.474373 32 H 2.097425 2.149941 6.306355 9.547975 1.080739 33 H 3.230634 2.143564 6.152839 12.238862 3.144764 34 H 3.182889 4.947034 1.962127 8.170061 4.304921 35 H 5.087737 6.147266 3.317734 10.941919 6.149841 36 H 6.887834 8.934478 3.344317 7.699293 8.185535 37 H 6.849122 9.061665 4.064846 5.628867 8.040924 38 H 8.029543 10.254625 5.831460 3.481931 9.048320 39 H 6.587301 8.617249 4.894001 3.491049 7.419741 40 H 5.096825 7.170791 2.528324 5.644732 6.168478 41 H 4.221291 4.523648 4.955996 10.757454 4.599306 42 H 7.165208 6.278279 8.287843 14.951056 7.182511 43 H 6.744517 6.149880 7.440831 14.703818 7.029343 44 H 3.259508 3.965474 4.086635 10.966138 4.120415 45 H 2.506983 4.178471 2.754475 9.209879 3.736033 46 H 5.622101 6.932463 3.007464 9.657451 6.640408 47 H 6.627745 7.917935 3.470237 10.540396 7.732129 48 H 6.096013 6.952332 4.188936 11.340675 6.997155 11 12 13 14 15 11 C 0.000000 12 C 2.528969 0.000000 13 C 3.379876 1.552103 0.000000 14 C 4.801090 2.546650 1.563561 0.000000 15 C 5.891150 3.919450 2.561079 1.535079 0.000000 16 C 5.456271 2.976336 2.527658 1.506717 2.481692 17 C 7.231564 4.807644 4.828543 3.916533 4.666779 18 C 6.669076 4.392049 4.282043 3.674132 4.351804 19 C 10.330568 8.961125 8.939631 8.924745 9.275842 20 C 7.366905 5.365788 5.294621 4.938923 5.488670 21 C 8.346390 6.399206 6.531345 6.145146 6.775241 22 C 9.215815 7.475659 7.597353 7.342518 7.891236 23 C 9.213576 7.668165 7.634888 7.542369 7.940836 24 C 8.333789 6.830019 6.609735 6.601701 6.881923 25 C 7.367607 5.636408 5.356799 5.241579 5.571886 26 C 3.312493 2.514647 1.525430 2.536997 3.000236 27 C 3.710349 3.579655 2.535062 3.621684 3.665812 28 C 4.378406 4.715256 3.805590 4.765275 4.658212 29 C 4.704067 5.072255 4.346918 5.118557 5.099156 30 C 4.391060 4.384390 3.843928 4.417048 4.642151 31 C 3.701251 3.103718 2.557442 3.121834 3.620336 32 H 3.128400 4.456620 5.220904 6.623152 7.623657 33 H 1.080499 2.867059 3.579683 4.882433 5.916309 34 H 4.325437 2.644047 1.931219 2.508436 3.108309 35 H 4.932590 2.744134 2.164372 1.092201 2.154654 36 H 8.156549 5.769042 5.887999 4.952423 5.663398 37 H 8.590386 6.547881 6.817082 6.306800 7.048926 38 H 10.050253 8.334265 8.556850 8.272572 8.869817 39 H 8.580057 7.287965 6.952989 7.078637 7.224626 40 H 6.821809 5.152136 4.643161 4.617962 4.799148 41 H 3.979170 3.821932 2.729731 3.865516 3.818812 42 H 5.534802 6.118948 5.429666 6.169021 6.063117 43 H 5.046315 5.060881 4.689124 5.087780 5.353251 44 H 2.737608 1.090200 2.183700 2.824456 4.234209 45 H 3.302055 1.089553 2.177485 2.730684 4.176544 46 H 6.049508 4.215285 2.776761 2.167045 1.091038 47 H 6.849224 4.714568 3.512431 2.173313 1.092120 48 H 5.884347 4.246510 2.832783 2.175927 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432431 0.000000 18 C 2.228287 1.363546 0.000000 19 C 7.739187 6.607846 5.702203 0.000000 20 C 3.597713 2.533558 1.473729 4.228585 0.000000 21 C 4.718279 3.028998 2.501408 3.717718 1.398504 22 C 5.973347 4.403706 3.772203 2.452621 2.418819 23 C 6.320847 5.198259 4.267492 1.434729 2.793858 24 C 5.540202 4.932701 3.762579 2.453823 2.418150 25 C 4.158467 3.753060 2.486469 3.719770 1.397633 26 C 3.870053 6.255430 5.769368 10.311945 6.779547 27 C 4.880554 7.250240 6.575463 10.563414 7.397514 28 C 6.130291 8.536557 7.923884 11.901538 8.775176 29 C 6.575909 8.988081 8.561158 12.939285 9.562722 30 C 5.868022 8.212588 7.965031 12.744315 9.100604 31 C 4.528369 6.854654 6.612617 11.496892 7.770012 32 H 6.743574 7.917692 7.012832 8.798684 7.082755 33 H 5.746635 7.660465 7.229143 11.255323 8.075005 34 H 2.474907 4.226739 3.212409 7.114123 3.811157 35 H 2.119808 4.263044 4.330798 9.802297 5.703074 36 H 3.490763 1.079139 2.203783 6.596827 2.931213 37 H 4.821328 2.744154 2.723743 4.582984 2.157230 38 H 6.860782 5.069436 4.645741 2.670529 3.401925 39 H 6.182317 5.870066 4.631712 2.672809 3.401016 40 H 3.778676 4.019425 2.684252 4.593248 2.146463 41 H 4.904226 7.156928 6.307983 9.812038 6.944063 42 H 7.639543 10.053567 9.637062 13.958621 10.633058 43 H 6.506564 8.763851 8.657338 13.628524 9.867718 44 H 3.400597 5.172508 5.022996 9.879093 6.136252 45 H 2.559698 3.946678 3.544158 8.124506 4.482896 46 H 2.770108 4.799093 4.203324 8.597092 5.105104 47 H 2.685588 4.464887 4.388410 9.434798 5.580469 48 H 3.436572 5.699206 5.408511 10.258822 6.538195 21 22 23 24 25 21 C 0.000000 22 C 1.383567 0.000000 23 C 2.406166 1.397722 0.000000 24 C 2.781773 2.419114 1.396874 0.000000 25 C 2.408442 2.783097 2.407023 1.384577 0.000000 26 C 8.042708 9.085018 9.045809 7.945589 6.735860 27 C 8.720561 9.631507 9.394914 8.181977 7.095674 28 C 10.100738 11.013643 10.755570 9.522176 8.458099 29 C 10.850277 11.862192 11.730905 10.553202 9.408673 30 C 10.321662 11.431935 11.462218 10.379257 9.147846 31 C 8.966645 10.099109 10.187741 9.155283 7.893866 32 H 7.842340 8.278477 8.008239 7.256825 6.763424 33 H 9.083990 10.037094 10.089025 9.189698 8.144089 34 H 5.131282 6.018206 5.860668 4.746962 3.565345 35 H 6.797403 8.066412 8.396717 7.544070 6.171037 36 H 2.929499 4.246048 5.259892 5.268010 4.272436 37 H 1.084148 2.132430 3.384128 3.865682 3.395164 38 H 2.146043 1.083749 2.152851 3.400122 3.866812 39 H 3.865561 3.400312 2.152109 1.083800 2.146414 40 H 3.388684 3.865926 3.389659 2.141945 1.082847 41 H 8.286065 9.082780 8.714517 7.448953 6.463491 42 H 11.927392 12.928795 12.769537 11.571619 10.448202 43 H 11.040974 12.203380 12.317732 11.281846 10.018004 44 H 7.091126 8.244753 8.557707 7.786670 6.556447 45 H 5.413993 6.511916 6.812408 6.099039 4.913449 46 H 6.458904 7.446472 7.325463 6.169777 4.939461 47 H 6.776390 7.932007 8.085254 7.120721 5.808718 48 H 7.838319 8.942507 8.945639 7.837280 6.554546 26 27 28 29 30 26 C 0.000000 27 C 1.392321 0.000000 28 C 2.402703 1.383980 0.000000 29 C 2.821601 2.426567 1.383260 0.000000 30 C 2.441162 2.784584 2.378791 1.389067 0.000000 31 C 1.392560 2.375073 2.714946 2.388937 1.381970 32 H 5.661022 5.655814 6.493392 7.262809 7.267762 33 H 3.138395 3.617423 4.024199 4.047346 3.614273 34 H 3.201428 3.614792 4.997889 5.879561 5.637628 35 H 2.758455 4.033761 4.985665 5.040566 4.088609 36 H 7.309356 8.325476 9.606300 10.027178 9.207477 37 H 8.337761 9.155578 10.520849 11.155944 10.503335 38 H 10.060141 10.652060 12.035742 12.854077 12.377407 39 H 8.172936 8.226217 9.514995 10.639099 10.606040 40 H 5.921636 6.165486 7.506324 8.506974 8.338520 41 H 2.144577 1.081315 2.145056 3.400521 3.865793 42 H 3.904414 3.400068 2.142499 1.083109 2.164013 43 H 3.406409 3.867369 3.377230 2.164446 1.083423 44 H 2.726110 3.969244 4.899141 4.952516 4.021053 45 H 3.460140 4.490158 5.708657 6.124906 5.416773 46 H 3.318470 3.650042 4.732973 5.439849 5.223401 47 H 4.011040 4.727646 5.640620 5.965651 5.414895 48 H 2.674101 3.196398 3.933182 4.245482 3.861549 31 32 33 34 35 31 C 0.000000 32 H 6.516035 0.000000 33 H 3.126895 4.158482 0.000000 34 H 4.436977 4.934100 4.910058 0.000000 35 H 2.822099 7.124599 4.813986 3.506279 0.000000 36 H 7.852632 8.722877 8.592516 5.265989 5.207488 37 H 9.127228 8.300641 9.264799 5.658363 6.805649 38 H 11.029557 9.027871 10.876419 7.039867 8.933798 39 H 9.456838 7.309779 9.458427 5.029036 8.083870 40 H 7.142394 6.410800 7.556772 2.781975 5.630933 41 H 3.363031 5.301529 4.158407 3.175655 4.518157 42 H 3.383946 8.048861 4.811728 6.931720 6.047490 43 H 2.131732 8.057923 4.138349 6.556029 4.556289 44 H 2.785325 5.155795 2.706048 3.635464 2.578016 45 H 4.092559 4.583681 3.797234 2.550197 3.021346 46 H 4.244637 7.382497 6.225576 2.681203 3.059440 47 H 4.435931 8.574793 6.848090 3.917061 2.519781 48 H 3.077751 7.891273 5.745502 3.779265 2.474136 36 37 38 39 40 36 H 0.000000 37 H 2.318766 0.000000 38 H 4.710614 2.458532 0.000000 39 H 6.279672 4.949430 4.293691 0.000000 40 H 4.740333 4.289680 4.949650 2.472903 0.000000 41 H 8.232899 8.832507 10.125564 7.390484 5.487623 42 H 11.088548 12.238349 13.925753 11.616948 9.526419 43 H 9.709262 11.138355 13.116745 11.561910 9.251507 44 H 6.068849 7.099334 9.049823 8.301552 6.116408 45 H 4.855669 5.511507 7.328188 6.671229 4.603828 46 H 5.807219 6.891074 8.471942 6.395637 4.057722 47 H 5.352158 6.960634 8.862339 7.539054 5.149012 48 H 6.692249 8.112305 9.930886 8.105234 5.718038 41 42 43 44 45 41 H 0.000000 42 H 4.282112 0.000000 43 H 4.948667 2.527180 0.000000 44 H 4.458774 5.951081 4.495993 0.000000 45 H 4.572997 7.182418 6.059979 1.771800 0.000000 46 H 3.490959 6.394942 6.057356 4.763756 4.401638 47 H 4.895784 6.880362 5.994077 4.925752 4.822524 48 H 3.557900 5.141752 4.557377 4.424508 4.739652 46 47 48 46 H 0.000000 47 H 1.774091 0.000000 48 H 1.771306 1.769007 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2309039 0.0724129 0.0653789 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4560542073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.003474 0.000612 -0.000048 Rot= 1.000000 -0.000005 -0.000029 0.000087 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2866. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3135 1657. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 3045 2474. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649527 A.U. after 8 cycles NFock= 8 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 -0.000019871 -0.000022945 -0.000001171 2 9 0.000003752 -0.000007623 -0.000005302 3 9 0.000009362 -0.000002829 -0.000001618 4 8 -0.000000607 -0.000026839 0.000086741 5 7 0.000067508 0.000020493 0.000009886 6 7 -0.000005669 -0.000038209 0.000017174 7 7 0.000003100 0.000029230 -0.000029972 8 7 0.000056454 -0.000003573 -0.000028457 9 7 0.000054414 -0.000080952 -0.000058246 10 6 -0.000054607 -0.000010138 -0.000001134 11 6 0.000023832 0.000026195 -0.000012658 12 6 -0.000019610 0.000000958 0.000014710 13 6 0.000005013 0.000007623 -0.000007972 14 6 -0.000052996 -0.000009721 -0.000008758 15 6 0.000024334 -0.000000208 -0.000003231 16 6 -0.000000625 0.000044727 0.000014527 17 6 0.000000004 0.000036618 0.000004072 18 6 -0.000010697 -0.000012007 -0.000034464 19 6 -0.000113400 0.000158697 0.000131179 20 6 -0.000011892 -0.000000331 -0.000003360 21 6 -0.000003878 0.000007665 0.000023124 22 6 -0.000012334 -0.000007218 0.000048761 23 6 0.000054642 -0.000069411 -0.000094523 24 6 0.000006032 -0.000005401 -0.000016992 25 6 0.000034350 -0.000004359 -0.000017853 26 6 -0.000013023 0.000018081 -0.000001811 27 6 -0.000006885 0.000008169 -0.000006838 28 6 0.000010990 -0.000002150 0.000000847 29 6 -0.000023946 0.000005535 0.000014581 30 6 -0.000000042 0.000006039 -0.000012723 31 6 0.000003588 -0.000014406 0.000000259 32 1 -0.000006754 -0.000003250 -0.000000798 33 1 0.000001113 -0.000003692 0.000012598 34 1 0.000006131 -0.000008244 -0.000023863 35 1 -0.000003116 -0.000021002 0.000006970 36 1 -0.000002074 0.000003349 0.000000147 37 1 0.000006710 -0.000007030 0.000002576 38 1 -0.000007527 0.000000643 -0.000002387 39 1 -0.000002072 -0.000000520 -0.000008558 40 1 -0.000001846 -0.000000273 0.000004184 41 1 0.000001380 -0.000002816 -0.000005369 42 1 0.000000524 0.000002226 -0.000004107 43 1 0.000004552 -0.000000004 -0.000001939 44 1 0.000008078 -0.000015254 0.000012016 45 1 -0.000010087 -0.000003666 -0.000009898 46 1 -0.000005265 -0.000007143 -0.000001666 47 1 0.000005048 0.000010241 -0.000000219 48 1 -0.000002086 0.000004723 0.000001538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158697 RMS 0.000030121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204951 RMS 0.000020993 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= 5.47D-08 DEPred=-4.47D-07 R=-1.22D-01 Trust test=-1.22D-01 RLast= 8.92D-03 DXMaxT set to 1.26D-01 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00219 0.00294 0.00319 0.00783 0.00955 Eigenvalues --- 0.01103 0.01112 0.01284 0.01572 0.01583 Eigenvalues --- 0.01705 0.01757 0.01811 0.01969 0.02120 Eigenvalues --- 0.02126 0.02177 0.02183 0.02206 0.02213 Eigenvalues --- 0.02213 0.02224 0.02238 0.02239 0.02242 Eigenvalues --- 0.02245 0.02263 0.02269 0.02275 0.02290 Eigenvalues --- 0.02297 0.02302 0.02385 0.02475 0.02535 Eigenvalues --- 0.02581 0.03222 0.04392 0.04504 0.05042 Eigenvalues --- 0.05271 0.05421 0.05574 0.05618 0.05858 Eigenvalues --- 0.06328 0.07083 0.07912 0.09574 0.12765 Eigenvalues --- 0.15624 0.15941 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.16028 0.16073 0.16302 0.17869 Eigenvalues --- 0.18722 0.19235 0.20927 0.21989 0.22102 Eigenvalues --- 0.22332 0.22905 0.23165 0.23416 0.23610 Eigenvalues --- 0.23823 0.24385 0.24588 0.24856 0.24993 Eigenvalues --- 0.24999 0.25029 0.25123 0.25180 0.25750 Eigenvalues --- 0.26255 0.27694 0.28973 0.29379 0.30232 Eigenvalues --- 0.30643 0.31620 0.32968 0.34555 0.34656 Eigenvalues --- 0.34713 0.34719 0.35019 0.35034 0.35372 Eigenvalues --- 0.35475 0.35518 0.35534 0.35578 0.35620 Eigenvalues --- 0.35656 0.35830 0.35935 0.36070 0.36130 Eigenvalues --- 0.38571 0.39246 0.40542 0.42192 0.42783 Eigenvalues --- 0.43193 0.43466 0.44028 0.46075 0.46872 Eigenvalues --- 0.47004 0.47089 0.47226 0.47396 0.47495 Eigenvalues --- 0.48229 0.48534 0.48768 0.50484 0.52307 Eigenvalues --- 0.52425 0.53245 0.54131 0.55967 0.59917 Eigenvalues --- 0.63920 0.65095 1.30142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.04744630D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73284 0.64711 -0.18343 -0.11688 -0.01406 RFO-DIIS coefs: -0.01133 -0.03958 -0.01467 Iteration 1 RMS(Cart)= 0.00098002 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28209 0.00000 -0.00013 0.00008 -0.00005 3.28204 R2 3.24925 -0.00001 0.00003 -0.00004 -0.00000 3.24925 R3 2.56706 -0.00001 0.00003 -0.00001 0.00001 2.56708 R4 2.53855 0.00001 0.00001 -0.00003 -0.00002 2.53853 R5 2.65391 0.00004 0.00000 -0.00003 -0.00003 2.65388 R6 1.84278 -0.00002 0.00007 -0.00009 -0.00002 1.84276 R7 2.55502 -0.00003 -0.00004 0.00001 -0.00003 2.55499 R8 2.54270 0.00003 -0.00001 0.00004 0.00003 2.54273 R9 2.73324 0.00004 -0.00010 0.00011 0.00002 2.73325 R10 2.48922 -0.00001 0.00002 -0.00001 0.00001 2.48923 R11 2.56700 0.00002 -0.00004 0.00004 0.00000 2.56700 R12 2.48863 -0.00002 -0.00003 0.00001 -0.00002 2.48862 R13 2.45563 0.00001 0.00001 0.00001 0.00003 2.45566 R14 2.61051 -0.00001 -0.00005 0.00004 -0.00001 2.61051 R15 2.18621 0.00003 -0.00002 0.00003 0.00000 2.18621 R16 2.04230 -0.00001 -0.00000 0.00000 -0.00000 2.04230 R17 2.04185 -0.00001 0.00002 -0.00003 -0.00001 2.04184 R18 2.93305 0.00000 -0.00011 0.00013 0.00002 2.93307 R19 2.06018 -0.00002 0.00005 -0.00006 -0.00002 2.06016 R20 2.05896 -0.00001 0.00005 -0.00005 0.00000 2.05896 R21 2.95470 -0.00001 -0.00010 0.00012 0.00001 2.95471 R22 2.88265 0.00003 -0.00007 0.00013 0.00006 2.88270 R23 2.90088 -0.00001 0.00001 -0.00001 0.00000 2.90088 R24 2.84728 -0.00005 -0.00005 0.00002 -0.00003 2.84725 R25 2.06396 -0.00001 0.00006 -0.00008 -0.00002 2.06394 R26 2.06176 -0.00000 0.00001 -0.00001 -0.00000 2.06176 R27 2.06381 -0.00001 0.00003 -0.00005 -0.00001 2.06379 R28 2.06220 -0.00000 -0.00002 0.00003 0.00001 2.06221 R29 2.57673 0.00002 0.00001 0.00000 0.00001 2.57674 R30 2.03928 0.00000 -0.00001 0.00002 0.00000 2.03928 R31 2.78494 0.00001 -0.00001 0.00001 0.00000 2.78495 R32 2.71125 -0.00003 0.00007 -0.00010 -0.00003 2.71122 R33 2.64279 0.00003 -0.00007 0.00010 0.00003 2.64282 R34 2.64114 0.00003 -0.00010 0.00013 0.00003 2.64117 R35 2.61456 -0.00001 0.00003 -0.00006 -0.00002 2.61454 R36 2.04874 -0.00001 0.00001 -0.00002 -0.00000 2.04874 R37 2.64131 0.00002 -0.00008 0.00011 0.00003 2.64134 R38 2.04799 -0.00000 -0.00001 0.00001 0.00001 2.04799 R39 2.63971 0.00002 -0.00005 0.00007 0.00002 2.63973 R40 2.61647 -0.00000 0.00004 -0.00006 -0.00001 2.61646 R41 2.04808 0.00000 -0.00001 0.00002 0.00001 2.04809 R42 2.04629 -0.00000 0.00001 -0.00001 -0.00000 2.04628 R43 2.63111 0.00001 -0.00002 0.00002 -0.00000 2.63110 R44 2.63156 -0.00000 -0.00001 0.00002 0.00001 2.63157 R45 2.61534 0.00000 -0.00001 0.00003 0.00002 2.61536 R46 2.04339 0.00000 -0.00000 0.00000 -0.00000 2.04339 R47 2.61398 0.00001 -0.00003 0.00004 0.00000 2.61399 R48 2.62496 -0.00002 0.00004 -0.00005 -0.00001 2.62495 R49 2.04678 0.00000 -0.00001 0.00002 0.00000 2.04678 R50 2.61154 0.00001 -0.00001 0.00001 -0.00001 2.61154 R51 2.04737 -0.00000 0.00001 -0.00001 -0.00000 2.04737 A1 1.56138 -0.00002 -0.00003 0.00004 0.00001 1.56139 A2 1.86963 0.00002 0.00018 -0.00016 0.00002 1.86965 A3 1.90958 0.00002 0.00005 -0.00004 0.00001 1.90959 A4 2.10706 -0.00004 0.00015 -0.00010 0.00005 2.10711 A5 2.26602 0.00001 -0.00019 0.00014 -0.00005 2.26597 A6 1.78978 -0.00004 -0.00010 0.00009 -0.00001 1.78976 A7 1.78758 -0.00003 -0.00007 0.00006 -0.00001 1.78757 A8 1.96181 -0.00004 0.00005 -0.00009 -0.00004 1.96177 A9 2.00834 0.00004 0.00010 -0.00009 0.00001 2.00836 A10 2.12405 -0.00002 -0.00005 0.00003 -0.00002 2.12403 A11 2.15077 -0.00002 -0.00005 0.00006 0.00001 2.15078 A12 1.92950 0.00000 0.00001 -0.00002 -0.00001 1.92949 A13 2.14569 -0.00000 0.00007 -0.00007 -0.00000 2.14569 A14 2.20797 0.00000 -0.00008 0.00009 0.00001 2.20799 A15 1.96767 0.00001 0.00001 0.00003 0.00004 1.96771 A16 1.90273 0.00000 -0.00020 0.00023 0.00003 1.90277 A17 1.85271 0.00000 0.00002 0.00002 0.00004 1.85274 A18 1.92412 0.00000 -0.00001 0.00003 0.00002 1.92414 A19 1.91625 -0.00001 0.00004 -0.00014 -0.00009 1.91616 A20 1.89804 -0.00000 0.00014 -0.00018 -0.00005 1.89799 A21 1.91862 -0.00001 -0.00004 -0.00004 -0.00007 1.91855 A22 1.92453 -0.00002 0.00022 -0.00028 -0.00006 1.92447 A23 1.86663 0.00003 -0.00001 0.00008 0.00007 1.86670 A24 1.91365 0.00000 -0.00006 0.00006 0.00000 1.91365 A25 1.91267 0.00001 0.00002 0.00005 0.00007 1.91274 A26 1.92728 -0.00001 -0.00013 0.00012 -0.00001 1.92726 A27 1.94573 0.00001 0.00011 -0.00014 -0.00004 1.94569 A28 1.93405 -0.00008 0.00013 -0.00031 -0.00018 1.93387 A29 1.88232 0.00003 -0.00018 0.00027 0.00008 1.88241 A30 1.90838 0.00005 -0.00020 0.00025 0.00006 1.90844 A31 1.90287 -0.00002 0.00005 -0.00003 0.00002 1.90289 A32 1.88925 0.00001 0.00009 -0.00003 0.00006 1.88931 A33 1.92101 0.00001 -0.00003 0.00003 0.00000 1.92101 A34 1.92854 -0.00001 0.00006 -0.00008 -0.00002 1.92852 A35 1.93305 -0.00001 0.00001 0.00001 0.00001 1.93307 A36 1.89729 -0.00000 -0.00002 0.00002 -0.00001 1.89728 A37 1.89400 0.00000 -0.00005 0.00005 0.00000 1.89401 A38 1.88903 0.00000 0.00003 -0.00003 0.00001 1.88904 A39 1.98286 0.00004 0.00003 0.00000 0.00003 1.98288 A40 2.13703 0.00003 0.00013 0.00004 0.00017 2.13720 A41 2.16295 -0.00006 -0.00017 -0.00002 -0.00019 2.16276 A42 1.92841 0.00001 0.00006 -0.00008 -0.00002 1.92839 A43 2.11141 -0.00001 -0.00006 0.00005 -0.00001 2.11140 A44 2.24312 -0.00000 -0.00000 0.00004 0.00003 2.24315 A45 1.99024 0.00001 -0.00009 0.00012 0.00003 1.99027 A46 2.08588 -0.00000 0.00003 -0.00005 -0.00002 2.08586 A47 2.20697 -0.00001 0.00006 -0.00007 -0.00001 2.20696 A48 2.11365 -0.00000 0.00001 -0.00001 -0.00000 2.11365 A49 2.09371 -0.00000 0.00004 -0.00006 -0.00002 2.09369 A50 2.07583 0.00001 -0.00006 0.00007 0.00002 2.07584 A51 2.10808 0.00000 0.00004 -0.00004 -0.00000 2.10808 A52 2.09678 0.00001 -0.00006 0.00008 0.00002 2.09681 A53 2.07816 -0.00001 0.00002 -0.00004 -0.00002 2.07814 A54 2.09079 -0.00002 0.00005 -0.00007 -0.00002 2.09077 A55 2.10107 0.00000 0.00005 -0.00005 -0.00001 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0.00008 0.00002 3.11064 D81 -3.12961 -0.00000 -0.00000 0.00001 0.00000 -3.12961 D82 0.00549 -0.00000 0.00004 -0.00004 -0.00001 0.00548 D83 0.00868 0.00000 0.00001 -0.00000 0.00000 0.00868 D84 -3.13941 -0.00000 0.00005 -0.00006 -0.00001 -3.13942 D85 0.00648 0.00000 0.00000 0.00002 0.00002 0.00649 D86 3.13875 0.00000 -0.00004 0.00006 0.00002 3.13876 D87 -3.11608 0.00000 0.00006 -0.00007 -0.00001 -3.11610 D88 0.01619 -0.00000 0.00002 -0.00003 -0.00001 0.01617 D89 3.14067 -0.00001 -0.00005 0.00001 -0.00003 3.14064 D90 0.00197 -0.00000 -0.00001 -0.00001 -0.00002 0.00195 D91 0.00835 -0.00000 -0.00001 -0.00003 -0.00003 0.00832 D92 -3.13035 -0.00000 0.00003 -0.00005 -0.00002 -3.13038 D93 3.13950 0.00001 0.00005 -0.00002 0.00003 3.13953 D94 0.00043 0.00000 -0.00000 0.00003 0.00003 0.00046 D95 -0.00498 0.00000 0.00001 0.00000 0.00002 -0.00497 D96 3.13914 0.00000 -0.00004 0.00006 0.00001 3.13915 D97 -0.00041 -0.00000 -0.00002 0.00001 -0.00001 -0.00042 D98 -3.13547 -0.00000 -0.00005 0.00006 0.00000 -3.13547 D99 3.13864 0.00000 0.00004 -0.00005 -0.00000 3.13864 D100 0.00358 0.00000 0.00000 0.00000 0.00001 0.00359 D101 -3.12462 -0.00000 0.00005 -0.00012 -0.00007 -3.12469 D102 0.01276 -0.00000 -0.00003 -0.00004 -0.00008 0.01269 D103 -0.00095 0.00000 -0.00012 0.00020 0.00008 -0.00086 D104 3.13644 0.00000 -0.00020 0.00027 0.00008 3.13651 D105 -0.01450 -0.00000 -0.00022 0.00031 0.00009 -0.01440 D106 3.12368 0.00000 0.00001 0.00005 0.00006 3.12375 D107 -3.13782 -0.00001 -0.00005 -0.00001 -0.00007 -3.13789 D108 0.00036 -0.00000 0.00018 -0.00028 -0.00010 0.00026 D109 -3.14080 -0.00000 0.00003 -0.00005 -0.00002 -3.14082 D110 0.00096 -0.00000 -0.00001 -0.00001 -0.00002 0.00094 D111 0.00503 -0.00000 0.00011 -0.00013 -0.00001 0.00502 D112 -3.13639 -0.00000 0.00007 -0.00008 -0.00001 -3.13640 D113 3.14145 -0.00000 0.00004 -0.00008 -0.00004 3.14141 D114 -0.00101 -0.00000 -0.00001 0.00001 0.00000 -0.00101 D115 -0.00031 -0.00000 0.00008 -0.00012 -0.00004 -0.00036 D116 3.14041 0.00000 0.00003 -0.00004 -0.00000 3.14041 D117 -0.00029 0.00000 -0.00002 0.00005 0.00003 -0.00026 D118 -3.14102 0.00000 -0.00000 0.00004 0.00004 -3.14098 D119 -3.14101 -0.00000 0.00003 -0.00004 -0.00001 -3.14102 D120 0.00145 0.00000 0.00004 -0.00004 -0.00000 0.00145 D121 3.13850 0.00000 0.00011 -0.00011 0.00001 3.13850 D122 0.00027 0.00000 -0.00011 0.00015 0.00004 0.00031 D123 -0.00394 0.00000 0.00010 -0.00010 0.00000 -0.00394 D124 3.14102 0.00000 -0.00013 0.00016 0.00003 3.14105 Item Value Threshold Converged? Maximum Force 0.000205 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.006899 0.000006 NO RMS Displacement 0.000980 0.000004 NO Predicted change in Energy=-4.962077D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973228 7.927149 6.664610 2 9 0 -2.016125 10.804846 2.820216 3 9 0 2.344439 9.413667 -0.076092 4 8 0 1.087812 8.427671 4.442782 5 7 0 1.128161 11.184015 5.098877 6 7 0 2.113427 10.904123 5.981446 7 7 0 2.744214 12.571205 4.595901 8 7 0 -0.486010 7.383289 6.488833 9 7 0 3.760605 4.253658 12.001849 10 6 0 3.055286 11.759165 5.639489 11 6 0 1.527207 12.176991 4.283229 12 6 0 -0.105488 10.428978 5.104445 13 6 0 -0.056800 9.193121 4.166710 14 6 0 -1.345869 8.330960 4.366012 15 6 0 -1.351415 7.105993 3.440866 16 6 0 -1.469487 7.876169 5.797104 17 6 0 -2.190199 7.235437 8.030198 18 6 0 -0.870214 7.019656 7.764952 19 6 0 2.981374 4.725103 11.288448 20 6 0 0.124196 6.439179 8.684777 21 6 0 -0.111796 6.383256 10.062106 22 6 0 0.818683 5.820772 10.917700 23 6 0 2.013421 5.308137 10.404396 24 6 0 2.264110 5.367727 9.031484 25 6 0 1.324997 5.929386 8.183168 26 6 0 0.055881 9.654981 2.717221 27 6 0 1.166297 9.314218 1.949490 28 6 0 1.262729 9.758036 0.642144 29 6 0 0.289302 10.541367 0.048643 30 6 0 -0.823616 10.889316 0.803523 31 6 0 -0.916919 10.443775 2.108366 32 1 0 3.998864 11.804553 6.164457 33 1 0 0.905041 12.575573 3.494871 34 1 0 0.953609 8.015242 5.316169 35 1 0 -2.208197 8.958652 4.130906 36 1 0 -2.740239 7.010644 8.931014 37 1 0 -1.023848 6.798837 10.475418 38 1 0 0.630249 5.783216 11.984283 39 1 0 3.191995 4.971833 8.635341 40 1 0 1.514727 5.971500 7.117906 41 1 0 1.949991 8.707034 2.381219 42 1 0 0.405373 10.867971 -0.977509 43 1 0 -1.620070 11.499958 0.395377 44 1 0 -0.926214 11.087226 4.818722 45 1 0 -0.258181 10.105346 6.133557 46 1 0 -0.459602 6.501879 3.614292 47 1 0 -2.233590 6.489836 3.627486 48 1 0 -1.364243 7.412365 2.393562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896586 0.000000 3 F 8.713460 5.416502 0.000000 4 O 4.656081 4.232978 4.792862 0.000000 5 N 5.466269 3.901615 5.603014 2.833641 0.000000 6 N 5.933224 5.201579 6.242483 3.090662 1.352041 7 N 7.650880 5.379025 5.653087 4.464974 2.188358 8 N 2.552046 5.244717 7.431831 2.784596 4.356953 9 N 9.344794 12.672453 13.210143 9.039121 10.129690 10 C 7.216523 5.880326 6.218885 4.049928 2.082515 11 C 6.632198 4.071657 5.225659 3.778350 1.345556 12 C 4.113052 3.001585 5.819876 2.422188 1.446376 13 C 4.043234 2.872222 4.880160 1.404373 2.497344 14 C 2.845156 2.993132 5.875621 2.436811 3.846796 15 C 3.700959 3.809010 5.599437 2.949660 5.052481 16 C 1.736780 4.211630 7.169684 2.945865 4.263466 17 C 1.719428 6.317824 9.540418 5.003632 5.932574 18 C 2.541055 6.331761 8.806092 4.105263 5.333230 19 C 8.190865 11.560676 12.310203 8.009852 9.135794 20 C 3.986122 7.617946 9.514719 4.783009 6.031591 21 C 4.702593 8.696086 10.862760 6.098811 7.015584 22 C 6.074883 9.922016 11.666203 6.985193 7.919524 23 C 6.761057 10.196609 11.260798 6.791839 7.966063 24 C 6.291458 9.298523 9.966144 5.639425 7.112312 25 C 4.977129 7.980881 9.021910 4.504240 6.096124 26 C 5.267142 2.371921 3.619161 2.355574 3.026551 27 C 6.425884 3.620489 2.345398 2.647382 3.662818 28 C 7.587198 4.073168 1.343335 4.030548 4.681238 29 C 7.826191 3.614696 2.347521 4.941031 5.159607 30 C 6.909965 2.344411 3.603863 4.791394 4.727193 31 C 5.596533 1.358439 4.058255 3.678739 3.697765 32 H 7.993403 6.954384 6.884614 4.779302 3.124334 33 H 6.833452 3.481931 4.982097 4.258760 2.135194 34 H 4.152843 4.778179 5.741644 0.975147 3.181007 35 H 2.840586 2.272275 6.215494 3.353041 4.125591 36 H 2.455780 7.229258 10.618683 6.066808 6.860526 37 H 4.426672 8.696829 11.380556 6.595825 7.264167 38 H 6.773509 10.779619 12.711069 8.004795 8.765008 39 H 7.115311 9.744959 9.815157 5.826487 7.440241 40 H 4.916481 7.368738 8.018139 3.656682 5.603234 41 H 6.572195 4.508171 2.587141 2.251985 3.767825 42 H 8.858068 4.504481 2.586025 5.983339 6.127379 43 H 7.341613 2.553406 4.504689 5.757869 5.456694 44 H 4.193287 2.293833 6.120227 3.357211 2.075647 45 H 3.521085 3.815481 6.768441 2.735875 2.038636 46 H 4.201684 4.644228 5.473581 2.605678 5.162111 47 H 3.440502 4.395258 6.574468 3.930855 5.958329 48 H 4.593004 3.480792 4.884539 3.353016 5.268411 6 7 8 9 10 6 N 0.000000 7 N 2.257607 0.000000 8 N 4.405767 6.397813 0.000000 9 N 9.120698 11.183144 7.630313 0.000000 10 C 1.317243 1.358399 5.693017 9.864570 0.000000 11 C 2.201768 1.316919 5.647770 11.284696 2.085435 12 C 2.432792 3.601188 3.367128 10.032719 3.470758 13 C 3.306157 4.409234 2.975225 10.017997 4.294035 14 C 4.604077 5.895872 2.478671 10.050198 5.722281 15 C 5.734585 6.926531 3.180554 10.371066 6.775320 16 C 4.694652 6.421957 1.299479 8.886805 5.964568 17 C 6.014802 8.038237 2.302592 7.750941 7.327668 18 C 5.212686 7.343479 1.381420 6.859048 6.510767 19 C 8.191331 10.315413 6.490378 1.156894 9.021876 20 C 5.585765 7.822094 2.466954 5.385438 6.794654 21 C 6.483953 8.736527 3.729394 4.826311 7.647899 22 C 7.203016 9.446754 4.874274 3.505157 8.253873 23 C 7.133551 9.328710 5.087734 2.591609 8.087372 24 C 6.322746 8.473193 4.253319 3.507666 7.278878 25 C 5.497019 7.680913 2.874778 4.829345 6.591702 26 C 4.055738 4.388728 4.436134 11.362375 4.686541 27 C 4.436386 4.483445 5.202331 11.549443 4.812706 28 C 5.526784 5.073551 6.548380 12.867807 5.673731 29 C 6.217489 5.551972 7.214612 13.945048 6.355411 30 C 5.952925 5.471773 6.687971 13.800346 6.260118 31 C 4.939196 4.910976 5.361040 12.572899 5.475170 32 H 2.097413 2.149946 6.306099 9.547142 1.080737 33 H 3.230634 2.143559 6.152938 12.238349 3.144751 34 H 3.183301 4.947914 1.961379 8.168663 4.305640 35 H 5.087808 6.147613 3.317758 10.941450 6.150037 36 H 6.886015 8.932652 3.344348 7.700128 8.183563 37 H 6.847748 9.060201 4.064937 5.630180 8.039303 38 H 8.028547 10.253479 5.831487 3.484105 9.047054 39 H 6.587757 8.617891 4.893908 3.488907 7.420357 40 H 5.097132 7.171350 2.528207 5.643390 6.168963 41 H 4.220847 4.524095 4.955693 10.754878 4.599294 42 H 7.165598 6.279656 8.287571 14.948928 7.183378 43 H 6.745234 6.151337 7.440649 14.702745 7.030423 44 H 3.259581 3.965336 4.086832 10.966369 4.120376 45 H 2.507131 4.178424 2.754581 9.210306 3.736079 46 H 5.621712 6.932872 3.006754 9.654831 6.640400 47 H 6.627489 7.918296 3.469813 10.538540 7.732153 48 H 6.095857 6.952938 4.188483 11.338460 6.997352 11 12 13 14 15 11 C 0.000000 12 C 2.528960 0.000000 13 C 3.380257 1.552115 0.000000 14 C 4.801393 2.546666 1.563567 0.000000 15 C 5.891609 3.919446 2.561050 1.535079 0.000000 16 C 5.456103 2.976089 2.527495 1.506699 2.481727 17 C 7.230342 4.806741 4.828090 3.916545 4.667149 18 C 6.668443 4.391649 4.281697 3.674038 4.351635 19 C 10.330456 8.961295 8.939398 8.924537 9.275033 20 C 7.366448 5.365635 5.294325 4.938791 5.488230 21 C 8.345605 6.398931 6.531007 6.145077 6.774941 22 C 9.215190 7.475534 7.597044 7.342408 7.890765 23 C 9.213373 7.668264 7.634634 7.542173 7.940098 24 C 8.333968 6.830293 6.609560 6.601464 6.881032 25 C 7.367699 5.636591 5.356609 5.241351 5.571088 26 C 3.313264 2.514746 1.525461 2.537015 3.000247 27 C 3.711073 3.579647 2.535093 3.621789 3.665970 28 C 4.379360 4.715327 3.805635 4.765346 4.658318 29 C 4.705252 5.072438 4.346957 5.118531 5.099110 30 C 4.392361 4.384695 3.843972 4.416929 4.641948 31 C 3.702407 3.104050 2.557484 3.121691 3.620101 32 H 3.128388 4.456629 5.221014 6.623173 7.623641 33 H 1.080494 2.867014 3.580152 4.882850 5.916994 34 H 4.326215 2.644360 1.931212 2.508002 3.107512 35 H 4.932967 2.744271 2.164433 1.092191 2.154663 36 H 8.155007 5.767977 5.887498 4.952448 5.663890 37 H 8.589274 6.547416 6.816712 6.306817 7.048870 38 H 10.049434 8.334062 8.556514 8.272490 8.869425 39 H 8.580600 7.288419 6.952884 7.078355 7.223557 40 H 6.822292 5.152498 4.643069 4.617682 4.798174 41 H 3.979572 3.821786 2.729738 3.865686 3.819092 42 H 5.536010 6.119138 5.429707 6.168994 6.063070 43 H 5.047685 5.061252 4.689165 5.087600 5.352953 44 H 2.737447 1.090192 2.183721 2.824546 4.234324 45 H 3.301975 1.089553 2.177429 2.730517 4.176345 46 H 6.049941 4.215218 2.776724 2.167047 1.091038 47 H 6.849623 4.714559 3.512396 2.173294 1.092112 48 H 5.884980 4.246564 2.832764 2.175940 1.091272 16 17 18 19 20 16 C 0.000000 17 C 2.432421 0.000000 18 C 2.228265 1.363553 0.000000 19 C 7.739136 6.607809 5.702169 0.000000 20 C 3.597696 2.533560 1.473731 4.228549 0.000000 21 C 4.718300 3.028964 2.501424 3.717672 1.398519 22 C 5.973348 4.403671 3.772204 2.452585 2.418820 23 C 6.320805 5.198242 4.267472 1.434716 2.793836 24 C 5.540147 4.932725 3.762574 2.453838 2.418149 25 C 4.158414 3.753102 2.486473 3.719764 1.397649 26 C 3.869961 6.255141 5.769070 10.311553 6.779216 27 C 4.880520 7.249994 6.575104 10.562700 7.397021 28 C 6.130256 8.536367 7.923545 11.900754 8.774680 29 C 6.575822 8.987899 8.560862 12.938679 9.562323 30 C 5.867884 8.212382 7.964793 12.743984 9.100342 31 C 4.528214 6.854398 6.612393 11.496687 7.769807 32 H 6.743146 7.915953 7.011758 8.798249 7.081829 33 H 5.746570 7.659423 7.228647 11.255260 8.074663 34 H 2.474275 4.225823 3.211552 7.113717 3.810436 35 H 2.119830 4.263130 4.330842 9.802296 5.703117 36 H 3.490750 1.079141 2.203809 6.596821 2.931244 37 H 4.821396 2.744102 2.723782 4.582924 2.157256 38 H 6.860796 5.069384 4.645743 2.670501 3.401929 39 H 6.182246 5.870103 4.631706 2.672867 3.401020 40 H 3.778599 4.019489 2.684259 4.593254 2.146482 41 H 4.904226 7.156657 6.307565 9.811129 6.943453 42 H 7.639461 10.053412 9.636767 13.957948 10.632640 43 H 6.506395 8.763657 8.657137 13.628314 9.867527 44 H 3.400480 5.171800 5.022801 9.879434 6.136292 45 H 2.559237 3.945417 3.543658 8.124939 4.482824 46 H 2.770056 4.799302 4.202936 8.595924 5.104367 47 H 2.685706 4.465610 4.388408 9.434006 5.580135 48 H 3.436610 5.699577 5.408338 10.257912 6.537731 21 22 23 24 25 21 C 0.000000 22 C 1.383554 0.000000 23 C 2.406157 1.397739 0.000000 24 C 2.781800 2.419157 1.396883 0.000000 25 C 2.408481 2.783131 2.407017 1.384570 0.000000 26 C 8.042365 9.084651 9.045422 7.945233 6.735524 27 C 8.720012 9.630878 9.394240 8.181359 7.095141 28 C 10.100205 11.013005 10.754845 9.521481 8.457510 29 C 10.849895 11.861732 11.730341 10.552623 9.408164 30 C 10.321465 11.431705 11.461898 10.378889 9.147492 31 C 8.966495 10.098953 10.187531 9.155041 7.893613 32 H 7.840897 8.277228 8.007652 7.256855 6.763309 33 H 9.083354 10.036593 10.088888 9.189896 8.144219 34 H 5.130535 6.017563 5.860177 4.746611 3.564886 35 H 6.797551 8.066528 8.396725 7.544000 6.170960 36 H 2.929453 4.246015 5.259912 5.268090 4.272533 37 H 1.084146 2.132405 3.384116 3.865707 3.395207 38 H 2.146029 1.083751 2.152884 3.400170 3.866848 39 H 3.865593 3.400363 2.152136 1.083805 2.146404 40 H 3.388722 3.865958 3.389655 2.141938 1.082846 41 H 8.285345 9.081953 8.713661 7.448199 6.462860 42 H 11.926996 12.928304 12.768920 11.570978 10.447647 43 H 11.040887 12.203277 12.317522 11.281553 10.017703 44 H 7.091099 8.244862 8.557983 7.787053 6.556734 45 H 5.413768 6.511931 6.812742 6.099587 4.913858 46 H 6.458278 7.445649 7.324368 6.168539 4.938337 47 H 6.776260 7.931660 8.084554 7.119805 5.807915 48 H 7.838001 8.941995 8.944822 7.836294 6.553684 26 27 28 29 30 26 C 0.000000 27 C 1.392319 0.000000 28 C 2.402717 1.383989 0.000000 29 C 2.821609 2.426568 1.383262 0.000000 30 C 2.441176 2.784587 2.378797 1.389064 0.000000 31 C 1.392567 2.375064 2.714942 2.388923 1.381965 32 H 5.661378 5.656072 6.493890 7.263585 7.268672 33 H 3.139374 3.618410 4.025482 4.048903 3.615947 34 H 3.201435 3.614845 4.997939 5.879578 5.637624 35 H 2.758520 4.033884 4.985760 5.040572 4.088522 36 H 7.309037 8.325212 9.606107 10.026996 9.207261 37 H 8.337445 9.155071 10.520388 11.155650 10.503222 38 H 10.059766 10.651404 12.035088 12.853628 12.377212 39 H 8.172589 8.225592 9.514252 10.638455 10.605617 40 H 5.921342 6.165038 7.505788 8.506459 8.338117 41 H 2.144563 1.081314 2.145068 3.400526 3.865796 42 H 3.904423 3.400069 2.142497 1.083111 2.164011 43 H 3.406423 3.867372 3.377235 2.164445 1.083423 44 H 2.726196 3.969213 4.899186 4.952686 4.021383 45 H 3.460175 4.490149 5.708714 6.125033 5.416972 46 H 3.318511 3.650256 4.733143 5.439870 5.223269 47 H 4.011035 4.727794 5.640714 5.965569 5.414631 48 H 2.674104 3.196541 3.933271 4.245411 3.861307 31 32 33 34 35 31 C 0.000000 32 H 6.516787 0.000000 33 H 3.128338 4.158473 0.000000 34 H 4.436964 4.934780 4.910815 0.000000 35 H 2.821996 7.124753 4.814449 3.505979 0.000000 36 H 7.852351 8.720718 8.591167 5.265058 5.207575 37 H 9.127133 8.298748 9.263872 5.657547 6.805903 38 H 11.029428 9.026320 10.875741 7.039194 8.933963 39 H 9.456570 7.310429 9.458935 5.028878 8.083733 40 H 7.142103 6.411280 7.557240 2.781725 5.630756 41 H 3.363018 5.301453 4.159055 3.175733 4.518323 42 H 3.383936 8.049723 4.813289 6.931739 6.047491 43 H 2.131730 8.059000 4.140048 6.556009 4.556128 44 H 2.785704 5.155769 2.705782 3.635695 2.578256 45 H 4.092754 4.583743 3.797075 2.550509 3.021272 46 H 4.244467 7.382385 6.226257 2.680264 3.059446 47 H 4.435650 8.574726 6.848707 3.916216 2.519748 48 H 3.077480 7.891380 5.746412 3.778562 2.474192 36 37 38 39 40 36 H 0.000000 37 H 2.318630 0.000000 38 H 4.710543 2.458495 0.000000 39 H 6.279775 4.949461 4.293751 0.000000 40 H 4.740455 4.289725 4.949685 2.472887 0.000000 41 H 8.232606 8.831817 10.124686 7.389745 5.487149 42 H 11.088403 12.238058 13.925278 11.616221 9.525851 43 H 9.709059 11.138368 13.116700 11.561548 9.251119 44 H 6.067961 7.099156 9.049882 8.302063 6.116788 45 H 4.854231 5.510989 7.328104 6.672000 4.604436 46 H 5.807554 6.890690 8.471186 6.394226 4.056425 47 H 5.353068 6.960828 8.862106 7.537898 5.147969 48 H 6.692759 8.112255 9.930461 8.104030 5.716991 41 42 43 44 45 41 H 0.000000 42 H 4.282119 0.000000 43 H 4.948669 2.527181 0.000000 44 H 4.458620 5.951259 4.496417 0.000000 45 H 4.572892 7.182559 6.060231 1.771764 0.000000 46 H 3.491320 6.394965 6.057136 4.763800 4.401391 47 H 4.896069 6.880275 5.993685 4.925878 4.822296 48 H 3.558154 5.141680 4.557039 4.424689 4.739523 46 47 48 46 H 0.000000 47 H 1.774078 0.000000 48 H 1.771311 1.769010 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308661 0.0724179 0.0653895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.4830008295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000959 0.000429 -0.000493 Rot= 1.000000 -0.000015 -0.000016 0.000021 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3158 1672. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3127 1505. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649567 A.U. after 7 cycles NFock= 7 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 -0.000024558 -0.000030761 -0.000010573 2 9 0.000012553 -0.000005420 -0.000001098 3 9 0.000015425 -0.000004677 -0.000005738 4 8 0.000013074 -0.000018998 0.000039583 5 7 0.000041737 0.000034727 -0.000007602 6 7 -0.000002736 -0.000026781 0.000022818 7 7 0.000006497 0.000030128 -0.000025068 8 7 0.000022837 -0.000014633 -0.000009868 9 7 -0.000002961 -0.000016667 0.000038243 10 6 -0.000046337 -0.000019643 -0.000000931 11 6 0.000019093 0.000007425 -0.000008458 12 6 -0.000016408 -0.000016951 0.000009906 13 6 0.000007010 0.000017591 -0.000018979 14 6 -0.000053324 -0.000011248 -0.000010342 15 6 0.000022891 0.000000804 -0.000000057 16 6 0.000010859 0.000048435 0.000012645 17 6 0.000006887 0.000040464 -0.000001346 18 6 -0.000005073 -0.000019061 -0.000020398 19 6 0.000016256 0.000027710 -0.000072280 20 6 -0.000009034 -0.000001621 0.000003019 21 6 -0.000012796 0.000009142 0.000007716 22 6 0.000000396 -0.000005102 0.000019478 23 6 -0.000027054 -0.000003259 0.000025745 24 6 0.000030178 -0.000014316 -0.000005776 25 6 0.000014513 -0.000002240 -0.000004082 26 6 -0.000018577 0.000013037 0.000005506 27 6 -0.000002570 0.000011808 -0.000006054 28 6 0.000001863 0.000001330 0.000012472 29 6 -0.000019677 0.000001047 0.000008421 30 6 0.000001649 0.000004636 -0.000012709 31 6 0.000002734 -0.000005068 0.000015585 32 1 -0.000004993 -0.000001492 -0.000001158 33 1 -0.000003139 -0.000002372 0.000010231 34 1 0.000011731 -0.000009731 -0.000000480 35 1 -0.000003066 -0.000018451 0.000007868 36 1 0.000000757 0.000003749 -0.000000659 37 1 0.000003876 -0.000005162 -0.000001432 38 1 -0.000005207 0.000001369 -0.000004300 39 1 -0.000003401 0.000000981 -0.000002375 40 1 -0.000001425 -0.000000787 0.000004171 41 1 0.000003011 -0.000004502 -0.000005144 42 1 0.000000335 0.000002264 -0.000003215 43 1 0.000004590 -0.000000085 -0.000001531 44 1 0.000005107 -0.000005037 0.000003955 45 1 -0.000005650 0.000002110 -0.000007357 46 1 -0.000005916 -0.000006386 -0.000003435 47 1 0.000000370 0.000006621 -0.000000373 48 1 -0.000002329 0.000005075 0.000005456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072280 RMS 0.000016417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061432 RMS 0.000010885 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= -3.92D-07 DEPred=-4.96D-07 R= 7.90D-01 Trust test= 7.90D-01 RLast= 4.76D-03 DXMaxT set to 1.26D-01 ITU= 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00221 0.00293 0.00306 0.00779 0.00970 Eigenvalues --- 0.01102 0.01113 0.01289 0.01575 0.01610 Eigenvalues --- 0.01700 0.01811 0.01903 0.01972 0.02122 Eigenvalues --- 0.02127 0.02177 0.02183 0.02213 0.02213 Eigenvalues --- 0.02222 0.02223 0.02238 0.02242 0.02245 Eigenvalues --- 0.02257 0.02263 0.02274 0.02284 0.02296 Eigenvalues --- 0.02302 0.02384 0.02475 0.02534 0.02570 Eigenvalues --- 0.03017 0.03362 0.04393 0.04577 0.05060 Eigenvalues --- 0.05409 0.05574 0.05615 0.05664 0.05887 Eigenvalues --- 0.06956 0.07883 0.08073 0.09585 0.12771 Eigenvalues --- 0.15646 0.15947 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16016 0.16043 0.16077 0.16379 0.17683 Eigenvalues --- 0.18790 0.19208 0.21031 0.22039 0.22155 Eigenvalues --- 0.22347 0.22987 0.23201 0.23463 0.23607 Eigenvalues --- 0.23885 0.24349 0.24660 0.24848 0.24993 Eigenvalues --- 0.25001 0.25018 0.25158 0.25664 0.25837 Eigenvalues --- 0.26058 0.27768 0.28977 0.29476 0.30188 Eigenvalues --- 0.30745 0.32827 0.33163 0.34559 0.34684 Eigenvalues --- 0.34708 0.34719 0.34987 0.35054 0.35430 Eigenvalues --- 0.35497 0.35533 0.35555 0.35582 0.35621 Eigenvalues --- 0.35669 0.35838 0.35931 0.36100 0.36352 Eigenvalues --- 0.38501 0.39231 0.40446 0.42211 0.42783 Eigenvalues --- 0.43301 0.43520 0.45133 0.46082 0.46641 Eigenvalues --- 0.46967 0.47091 0.47211 0.47402 0.47553 Eigenvalues --- 0.48312 0.48509 0.48616 0.50695 0.52151 Eigenvalues --- 0.52429 0.53214 0.54171 0.56073 0.59981 Eigenvalues --- 0.64324 0.65380 1.30200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.60069865D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87890 0.11326 0.24899 -0.11592 -0.06936 RFO-DIIS coefs: -0.01415 -0.00615 -0.02063 -0.01493 Iteration 1 RMS(Cart)= 0.00066676 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 -0.00009 0.00006 -0.00003 3.28200 R2 3.24925 -0.00001 0.00002 -0.00003 -0.00001 3.24924 R3 2.56708 -0.00001 0.00002 -0.00002 0.00000 2.56708 R4 2.53853 0.00002 0.00000 -0.00000 -0.00000 2.53853 R5 2.65388 0.00004 -0.00002 0.00003 0.00002 2.65390 R6 1.84276 0.00000 0.00004 -0.00005 -0.00001 1.84275 R7 2.55499 -0.00002 -0.00002 -0.00001 -0.00003 2.55495 R8 2.54273 0.00001 -0.00001 0.00004 0.00003 2.54276 R9 2.73325 0.00002 -0.00006 0.00009 0.00003 2.73328 R10 2.48923 -0.00001 0.00002 -0.00002 -0.00000 2.48923 R11 2.56700 0.00002 -0.00003 0.00005 0.00002 2.56702 R12 2.48862 -0.00001 -0.00000 -0.00001 -0.00002 2.48860 R13 2.45566 0.00001 0.00001 0.00002 0.00003 2.45569 R14 2.61051 -0.00001 -0.00002 0.00002 -0.00001 2.61050 R15 2.18621 0.00003 -0.00001 0.00003 0.00001 2.18622 R16 2.04230 -0.00000 0.00000 -0.00001 -0.00001 2.04229 R17 2.04184 -0.00001 0.00002 -0.00003 -0.00001 2.04183 R18 2.93307 -0.00000 -0.00006 0.00007 0.00001 2.93308 R19 2.06016 -0.00001 0.00003 -0.00005 -0.00002 2.06015 R20 2.05896 -0.00001 0.00003 -0.00004 -0.00001 2.05895 R21 2.95471 0.00002 -0.00006 0.00012 0.00006 2.95478 R22 2.88270 -0.00000 -0.00003 0.00006 0.00003 2.88273 R23 2.90088 -0.00001 0.00001 -0.00002 -0.00001 2.90087 R24 2.84725 -0.00003 -0.00002 -0.00002 -0.00004 2.84721 R25 2.06394 -0.00001 0.00003 -0.00006 -0.00003 2.06392 R26 2.06176 -0.00000 0.00001 -0.00001 -0.00000 2.06176 R27 2.06379 -0.00000 0.00002 -0.00003 -0.00001 2.06378 R28 2.06221 -0.00000 -0.00001 0.00001 0.00000 2.06221 R29 2.57674 0.00001 0.00000 0.00001 0.00001 2.57675 R30 2.03928 -0.00000 -0.00001 0.00001 0.00000 2.03928 R31 2.78495 0.00001 -0.00001 0.00003 0.00002 2.78497 R32 2.71122 -0.00002 0.00004 -0.00008 -0.00003 2.71119 R33 2.64282 0.00001 -0.00004 0.00007 0.00003 2.64285 R34 2.64117 0.00002 -0.00006 0.00010 0.00004 2.64122 R35 2.61454 0.00001 0.00001 -0.00002 -0.00001 2.61453 R36 2.04874 -0.00001 0.00001 -0.00002 -0.00001 2.04873 R37 2.64134 0.00001 -0.00004 0.00007 0.00003 2.64138 R38 2.04799 -0.00000 -0.00000 0.00000 -0.00000 2.04799 R39 2.63973 0.00001 -0.00003 0.00005 0.00002 2.63974 R40 2.61646 0.00000 0.00002 -0.00003 -0.00001 2.61645 R41 2.04809 -0.00000 -0.00001 0.00001 0.00000 2.04810 R42 2.04628 -0.00000 0.00000 -0.00001 -0.00001 2.04627 R43 2.63110 0.00001 -0.00001 0.00002 0.00000 2.63111 R44 2.63157 -0.00002 0.00000 -0.00001 -0.00001 2.63156 R45 2.61536 -0.00000 -0.00000 0.00001 0.00001 2.61537 R46 2.04339 0.00000 -0.00000 0.00001 0.00000 2.04339 R47 2.61399 0.00001 -0.00002 0.00004 0.00001 2.61400 R48 2.62495 -0.00001 0.00003 -0.00004 -0.00001 2.62494 R49 2.04678 0.00000 -0.00001 0.00002 0.00001 2.04679 R50 2.61154 0.00001 -0.00001 0.00001 -0.00000 2.61154 R51 2.04737 -0.00000 0.00000 -0.00001 -0.00000 2.04737 A1 1.56139 -0.00002 -0.00000 -0.00001 -0.00001 1.56138 A2 1.86965 0.00003 0.00008 -0.00000 0.00008 1.86973 A3 1.90959 0.00002 0.00001 0.00003 0.00004 1.90963 A4 2.10711 -0.00003 0.00014 -0.00015 -0.00001 2.10710 A5 2.26597 0.00001 -0.00014 0.00012 -0.00002 2.26594 A6 1.78976 -0.00003 -0.00001 -0.00004 -0.00005 1.78971 A7 1.78757 -0.00003 -0.00000 -0.00003 -0.00003 1.78754 A8 1.96177 -0.00002 0.00003 -0.00007 -0.00005 1.96172 A9 2.00836 0.00003 0.00000 0.00005 0.00005 2.00841 A10 2.12403 -0.00002 -0.00000 -0.00004 -0.00004 2.12399 A11 2.15078 -0.00002 0.00000 -0.00001 -0.00001 2.15077 A12 1.92949 0.00000 -0.00000 -0.00001 -0.00001 1.92948 A13 2.14569 -0.00001 0.00004 -0.00006 -0.00003 2.14566 A14 2.20799 0.00001 -0.00004 0.00007 0.00003 2.20802 A15 1.96771 -0.00000 -0.00000 0.00001 0.00001 1.96772 A16 1.90277 0.00000 -0.00013 0.00014 0.00001 1.90277 A17 1.85274 0.00000 0.00005 0.00002 0.00006 1.85280 A18 1.92414 0.00000 -0.00002 0.00003 0.00001 1.92415 A19 1.91616 -0.00000 0.00004 -0.00008 -0.00005 1.91611 A20 1.89799 -0.00000 0.00007 -0.00012 -0.00005 1.89795 A21 1.91855 -0.00000 -0.00001 -0.00003 -0.00004 1.91851 A22 1.92447 -0.00001 0.00013 -0.00016 -0.00003 1.92444 A23 1.86670 0.00002 -0.00001 0.00012 0.00011 1.86681 A24 1.91365 0.00000 -0.00003 0.00002 -0.00001 1.91364 A25 1.91274 -0.00001 0.00000 -0.00003 -0.00003 1.91271 A26 1.92726 0.00000 -0.00007 0.00007 0.00000 1.92726 A27 1.94569 0.00000 0.00005 -0.00009 -0.00003 1.94566 A28 1.93387 -0.00004 0.00010 -0.00029 -0.00019 1.93369 A29 1.88241 0.00002 -0.00012 0.00025 0.00012 1.88253 A30 1.90844 0.00003 -0.00012 0.00020 0.00008 1.90852 A31 1.90289 -0.00001 0.00003 -0.00002 0.00000 1.90290 A32 1.88931 0.00000 0.00006 -0.00004 0.00002 1.88932 A33 1.92101 0.00002 -0.00003 0.00009 0.00005 1.92106 A34 1.92852 -0.00001 0.00004 -0.00008 -0.00004 1.92848 A35 1.93307 -0.00001 0.00002 -0.00004 -0.00002 1.93305 A36 1.89728 -0.00000 -0.00002 0.00001 -0.00000 1.89727 A37 1.89401 0.00000 -0.00003 0.00005 0.00002 1.89402 A38 1.88904 0.00000 0.00002 -0.00003 -0.00000 1.88903 A39 1.98288 0.00002 0.00000 0.00004 0.00004 1.98292 A40 2.13720 -0.00000 0.00012 -0.00001 0.00011 2.13731 A41 2.16276 -0.00002 -0.00013 -0.00002 -0.00015 2.16262 A42 1.92839 0.00001 0.00001 -0.00001 0.00000 1.92839 A43 2.11140 -0.00001 -0.00003 0.00001 -0.00002 2.11137 A44 2.24315 -0.00001 0.00002 -0.00000 0.00001 2.24316 A45 1.99027 -0.00000 -0.00004 0.00006 0.00002 1.99029 A46 2.08586 0.00000 0.00001 -0.00002 -0.00000 2.08585 A47 2.20696 -0.00000 0.00003 -0.00004 -0.00001 2.20695 A48 2.11365 -0.00000 0.00001 -0.00001 -0.00000 2.11364 A49 2.09369 0.00000 0.00002 -0.00003 -0.00001 2.09368 A50 2.07584 0.00000 -0.00003 0.00004 0.00001 2.07586 A51 2.10808 -0.00000 0.00002 -0.00003 -0.00001 2.10807 A52 2.09681 0.00000 -0.00003 0.00005 0.00002 2.09683 A53 2.07814 -0.00000 0.00001 -0.00002 -0.00001 2.07813 A54 2.09077 -0.00001 0.00003 -0.00005 -0.00002 2.09075 A55 2.10106 -0.00000 0.00002 -0.00004 -0.00002 2.10104 A56 2.09132 0.00001 -0.00005 0.00009 0.00004 2.09135 A57 2.09374 0.00001 0.00003 -0.00004 -0.00001 2.09374 A58 2.09656 -0.00002 0.00003 -0.00007 -0.00004 2.09652 A59 2.09288 0.00001 -0.00007 0.00011 0.00004 2.09293 A60 2.09181 -0.00001 0.00005 -0.00008 -0.00003 2.09178 A61 2.09128 0.00001 -0.00005 0.00009 0.00004 2.09132 A62 2.10009 0.00000 0.00001 -0.00001 -0.00000 2.10009 A63 2.10693 0.00000 -0.00000 0.00001 0.00001 2.10693 A64 2.08222 -0.00000 -0.00001 0.00001 0.00000 2.08222 A65 2.09402 -0.00000 0.00001 -0.00002 -0.00001 2.09402 A66 2.10453 0.00002 -0.00001 0.00005 0.00004 2.10457 A67 2.13571 -0.00002 -0.00001 -0.00001 -0.00002 2.13568 A68 2.04280 -0.00000 0.00002 -0.00004 -0.00001 2.04279 A69 2.09203 0.00000 -0.00002 0.00003 0.00001 2.09204 A70 2.08897 0.00000 -0.00001 0.00000 -0.00000 2.08897 A71 2.10218 -0.00001 0.00003 -0.00003 -0.00001 2.10217 A72 2.07026 -0.00000 -0.00001 0.00001 0.00000 2.07026 A73 2.07422 0.00001 -0.00002 0.00003 0.00002 2.07424 A74 2.13870 -0.00000 0.00002 -0.00004 -0.00002 2.13868 A75 2.06292 0.00000 -0.00002 0.00003 0.00001 2.06294 A76 2.09652 -0.00000 0.00001 -0.00002 -0.00001 2.09652 A77 2.12374 -0.00000 0.00000 -0.00001 -0.00000 2.12373 A78 2.07882 -0.00000 0.00001 -0.00002 -0.00001 2.07881 A79 2.12403 -0.00000 0.00001 -0.00001 -0.00000 2.12403 A80 2.08033 0.00001 -0.00002 0.00003 0.00002 2.08035 A81 2.07911 -0.00001 -0.00001 -0.00001 -0.00002 2.07909 A82 2.05298 0.00001 0.00002 -0.00002 -0.00000 2.05298 A83 2.15109 0.00001 -0.00002 0.00004 0.00002 2.15111 A84 3.14079 -0.00006 -0.00012 -0.00084 -0.00096 3.13983 A85 3.14339 0.00002 0.00017 0.00080 0.00097 3.14436 D1 -0.00101 0.00002 0.00028 0.00023 0.00051 -0.00049 D2 3.11372 0.00001 0.00008 0.00039 0.00047 3.11419 D3 0.00760 -0.00002 -0.00028 -0.00027 -0.00055 0.00705 D4 -3.11204 -0.00001 -0.00011 -0.00009 -0.00019 -3.11224 D5 1.21970 0.00000 0.00072 -0.00011 0.00061 1.22031 D6 -0.89211 0.00001 0.00068 -0.00002 0.00066 -0.89145 D7 -2.98818 -0.00000 0.00070 -0.00009 0.00061 -2.98757 D8 0.00232 0.00000 -0.00008 0.00006 -0.00002 0.00231 D9 3.11245 0.00000 0.00024 0.00002 0.00026 3.11271 D10 -0.00366 -0.00000 0.00007 -0.00005 0.00002 -0.00364 D11 -3.13866 0.00000 -0.00010 0.00012 0.00002 -3.13864 D12 -3.11003 -0.00000 -0.00029 0.00001 -0.00028 -3.11032 D13 0.03815 0.00000 -0.00046 0.00018 -0.00028 0.03787 D14 -1.58235 0.00000 0.00001 0.00024 0.00024 -1.58211 D15 2.55797 0.00000 0.00012 0.00009 0.00022 2.55819 D16 0.51618 0.00000 0.00008 0.00016 0.00023 0.51641 D17 1.52059 0.00000 0.00040 0.00018 0.00058 1.52117 D18 -0.62227 0.00000 0.00052 0.00003 0.00055 -0.62171 D19 -2.66406 0.00000 0.00047 0.00010 0.00057 -2.66349 D20 -0.00033 -0.00000 0.00007 -0.00006 0.00001 -0.00032 D21 3.13413 0.00000 0.00003 0.00001 0.00003 3.13417 D22 -0.00178 -0.00000 -0.00003 0.00003 0.00001 -0.00177 D23 -3.13612 -0.00000 0.00001 -0.00004 -0.00002 -3.13614 D24 0.00319 0.00000 -0.00003 0.00001 -0.00002 0.00318 D25 3.13790 -0.00000 0.00015 -0.00017 -0.00002 3.13788 D26 -0.00588 -0.00001 -0.00020 -0.00013 -0.00033 -0.00621 D27 -3.12015 -0.00001 -0.00000 -0.00029 -0.00029 -3.12044 D28 0.01208 -0.00000 -0.00002 -0.00009 -0.00011 0.01197 D29 3.13956 0.00000 0.00005 0.00005 0.00010 3.13966 D30 0.89609 0.00001 0.00027 -0.00012 0.00015 0.89624 D31 3.01439 -0.00000 0.00040 -0.00032 0.00008 3.01447 D32 -1.15074 -0.00000 0.00029 -0.00024 0.00006 -1.15068 D33 3.02695 0.00001 0.00008 0.00009 0.00017 3.02712 D34 -1.13793 -0.00000 0.00021 -0.00011 0.00011 -1.13783 D35 0.98012 -0.00000 0.00011 -0.00003 0.00008 0.98021 D36 -1.16560 0.00001 0.00019 -0.00009 0.00009 -1.16550 D37 0.95270 -0.00000 0.00032 -0.00029 0.00003 0.95273 D38 3.07076 -0.00001 0.00021 -0.00021 0.00000 3.07076 D39 -1.04207 -0.00001 0.00018 -0.00003 0.00015 -1.04192 D40 1.08769 -0.00000 0.00014 -0.00004 0.00010 1.08779 D41 -3.13051 -0.00001 0.00019 -0.00011 0.00009 -3.13043 D42 3.12637 -0.00000 0.00013 0.00009 0.00022 3.12660 D43 -1.02705 0.00001 0.00009 0.00008 0.00017 -1.02688 D44 1.03794 -0.00000 0.00015 0.00001 0.00016 1.03809 D45 1.01708 0.00001 0.00020 0.00007 0.00027 1.01735 D46 -3.13634 0.00002 0.00016 0.00006 0.00022 -3.13612 D47 -1.07135 0.00001 0.00021 -0.00001 0.00020 -1.07115 D48 -0.01726 0.00000 0.00006 0.00010 0.00016 -0.01710 D49 -3.14012 0.00000 0.00016 -0.00003 0.00013 -3.14000 D50 2.06181 0.00000 0.00004 0.00012 0.00016 2.06198 D51 -1.06105 0.00000 0.00014 -0.00001 0.00012 -1.06092 D52 -2.11153 -0.00000 -0.00004 0.00017 0.00013 -2.11140 D53 1.04879 0.00000 0.00005 0.00004 0.00009 1.04888 D54 0.99770 -0.00001 -0.00022 0.00033 0.00011 0.99780 D55 3.09331 -0.00001 -0.00024 0.00035 0.00011 3.09342 D56 -1.09675 -0.00002 -0.00017 0.00024 0.00006 -1.09669 D57 -1.14669 0.00001 -0.00030 0.00061 0.00031 -1.14638 D58 0.94893 0.00002 -0.00032 0.00064 0.00031 0.94924 D59 3.04205 0.00001 -0.00026 0.00052 0.00026 3.04232 D60 3.07397 0.00000 -0.00033 0.00057 0.00024 3.07421 D61 -1.11360 0.00001 -0.00034 0.00059 0.00024 -1.11336 D62 0.97952 0.00000 -0.00028 0.00047 0.00020 0.97972 D63 2.37968 0.00000 -0.00064 -0.00006 -0.00070 2.37898 D64 -0.79158 -0.00000 -0.00086 0.00012 -0.00075 -0.79232 D65 -1.75210 0.00000 -0.00059 -0.00022 -0.00081 -1.75291 D66 1.35982 -0.00000 -0.00081 -0.00005 -0.00086 1.35897 D67 0.31889 0.00000 -0.00058 -0.00016 -0.00075 0.31814 D68 -2.85237 -0.00000 -0.00081 0.00001 -0.00080 -2.85316 D69 -0.01258 0.00002 0.00023 0.00026 0.00049 -0.01209 D70 -3.13890 0.00001 0.00015 0.00011 0.00027 -3.13864 D71 3.10496 0.00000 0.00004 0.00006 0.00010 3.10506 D72 -0.02137 -0.00000 -0.00003 -0.00009 -0.00012 -0.02149 D73 2.84571 -0.00000 0.00010 0.00004 0.00014 2.84585 D74 -0.29926 -0.00000 0.00010 0.00006 0.00016 -0.29909 D75 -0.31190 0.00000 0.00018 0.00019 0.00037 -0.31153 D76 2.82631 0.00001 0.00018 0.00022 0.00040 2.82671 D77 3.12651 0.00000 0.00000 0.00002 0.00002 3.12653 D78 -0.03429 0.00000 -0.00003 0.00009 0.00005 -0.03424 D79 -0.01174 -0.00000 0.00000 -0.00001 -0.00001 -0.01175 D80 3.11064 0.00000 -0.00003 0.00006 0.00003 3.11067 D81 -3.12961 -0.00000 0.00000 -0.00003 -0.00003 -3.12964 D82 0.00548 -0.00000 0.00002 -0.00006 -0.00004 0.00544 D83 0.00868 -0.00000 0.00000 -0.00000 -0.00000 0.00868 D84 -3.13942 -0.00000 0.00002 -0.00003 -0.00001 -3.13943 D85 0.00649 0.00000 -0.00001 0.00003 0.00002 0.00651 D86 3.13876 0.00000 -0.00002 0.00003 0.00001 3.13878 D87 -3.11610 -0.00000 0.00003 -0.00004 -0.00001 -3.11611 D88 0.01617 -0.00000 0.00002 -0.00004 -0.00002 0.01615 D89 3.14064 -0.00000 0.00000 -0.00005 -0.00005 3.14059 D90 0.00195 -0.00000 0.00001 -0.00003 -0.00003 0.00192 D91 0.00832 -0.00000 0.00001 -0.00005 -0.00004 0.00828 D92 -3.13038 -0.00000 0.00002 -0.00004 -0.00002 -3.13040 D93 3.13953 0.00000 0.00000 0.00004 0.00004 3.13957 D94 0.00046 0.00000 -0.00002 0.00006 0.00004 0.00050 D95 -0.00497 0.00000 -0.00000 0.00002 0.00002 -0.00494 D96 3.13915 0.00000 -0.00002 0.00004 0.00002 3.13917 D97 -0.00042 -0.00000 -0.00000 -0.00001 -0.00001 -0.00043 D98 -3.13547 -0.00000 -0.00002 0.00003 0.00000 -3.13546 D99 3.13864 0.00000 0.00002 -0.00002 -0.00000 3.13863 D100 0.00359 0.00000 -0.00000 0.00001 0.00001 0.00360 D101 -3.12469 0.00000 0.00001 -0.00005 -0.00003 -3.12472 D102 0.01269 0.00000 -0.00003 0.00005 0.00002 0.01270 D103 -0.00086 -0.00000 -0.00008 0.00008 0.00000 -0.00086 D104 3.13651 0.00000 -0.00012 0.00017 0.00005 3.13657 D105 -0.01440 0.00000 -0.00010 0.00018 0.00008 -0.01432 D106 3.12375 0.00000 0.00001 0.00002 0.00003 3.12378 D107 -3.13789 0.00000 -0.00001 0.00005 0.00004 -3.13785 D108 0.00026 0.00000 0.00011 -0.00011 -0.00000 0.00025 D109 -3.14082 0.00000 0.00002 -0.00001 0.00001 -3.14081 D110 0.00094 -0.00000 0.00001 -0.00002 -0.00001 0.00093 D111 0.00502 -0.00000 0.00006 -0.00011 -0.00004 0.00498 D112 -3.13640 -0.00000 0.00005 -0.00011 -0.00006 -3.13646 D113 3.14141 0.00000 0.00002 -0.00002 0.00000 3.14141 D114 -0.00101 -0.00000 0.00000 -0.00002 -0.00002 -0.00102 D115 -0.00036 0.00000 0.00003 -0.00001 0.00002 -0.00034 D116 3.14041 0.00000 0.00001 -0.00001 0.00000 3.14041 D117 -0.00026 -0.00000 -0.00001 -0.00002 -0.00002 -0.00028 D118 -3.14098 -0.00000 0.00000 -0.00003 -0.00003 -3.14101 D119 -3.14102 0.00000 0.00001 -0.00002 -0.00000 -3.14102 D120 0.00145 -0.00000 0.00002 -0.00003 -0.00001 0.00144 D121 3.13850 -0.00000 0.00005 -0.00008 -0.00003 3.13847 D122 0.00031 -0.00000 -0.00006 0.00008 0.00001 0.00032 D123 -0.00394 -0.00000 0.00004 -0.00006 -0.00002 -0.00396 D124 3.14105 0.00000 -0.00007 0.00009 0.00002 3.14107 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.004247 0.000006 NO RMS Displacement 0.000667 0.000004 NO Predicted change in Energy=-1.220179D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972991 7.928010 6.664835 2 9 0 -2.015963 10.804779 2.820203 3 9 0 2.344643 9.413636 -0.076050 4 8 0 1.087824 8.427584 4.443009 5 7 0 1.127807 11.184028 5.098955 6 7 0 2.113141 10.904097 5.981407 7 7 0 2.743372 12.571971 4.596490 8 7 0 -0.486059 7.382890 6.488513 9 7 0 3.759642 4.252571 12.002048 10 6 0 3.054695 11.759596 5.639756 11 6 0 1.526497 12.177480 4.283691 12 6 0 -0.105739 10.428791 5.104422 13 6 0 -0.056801 9.192939 4.166685 14 6 0 -1.345845 8.330643 4.365820 15 6 0 -1.350966 7.105525 3.440882 16 6 0 -1.469496 7.876179 5.796989 17 6 0 -2.189773 7.236876 8.030602 18 6 0 -0.870055 7.019988 7.764899 19 6 0 2.981454 4.724726 11.287968 20 6 0 0.124329 6.439290 8.684628 21 6 0 -0.111312 6.383904 10.062055 22 6 0 0.819139 5.821237 10.917551 23 6 0 2.013503 5.307896 10.404033 24 6 0 2.263857 5.366926 9.031028 25 6 0 1.324763 5.928769 8.182820 26 6 0 0.055999 9.654871 2.717211 27 6 0 1.166433 9.314131 1.949494 28 6 0 1.262917 9.757997 0.642164 29 6 0 0.289496 10.541354 0.048669 30 6 0 -0.823431 10.889294 0.803525 31 6 0 -0.916766 10.443694 2.108346 32 1 0 3.998265 11.805057 6.164725 33 1 0 0.904156 12.576152 3.495524 34 1 0 0.953306 8.014674 5.316114 35 1 0 -2.208263 8.958099 4.130473 36 1 0 -2.739617 7.012891 8.931739 37 1 0 -1.023053 6.800013 10.475508 38 1 0 0.630968 5.784093 11.984195 39 1 0 3.191438 4.970472 8.634728 40 1 0 1.514202 5.970460 7.117493 41 1 0 1.950088 8.706881 2.381205 42 1 0 0.405600 10.867998 -0.977471 43 1 0 -1.619855 11.499973 0.395380 44 1 0 -0.926547 11.086906 4.818669 45 1 0 -0.258512 10.105091 6.133496 46 1 0 -0.459188 6.501471 3.614687 47 1 0 -2.233169 6.489365 3.627321 48 1 0 -1.363490 7.411742 2.393529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896213 0.000000 3 F 8.713429 5.416497 0.000000 4 O 4.655782 4.232972 4.793097 0.000000 5 N 5.465361 3.901260 5.603182 2.833698 0.000000 6 N 5.932361 5.201209 6.242423 3.090479 1.352023 7 N 7.649917 5.378609 5.653910 4.465461 2.188358 8 N 2.552073 5.244658 7.431708 2.784346 4.357073 9 N 9.344680 12.672622 13.210574 9.039271 10.130368 10 C 7.215597 5.879892 6.219175 4.050073 2.082460 11 C 6.631232 4.071256 5.226427 3.778828 1.345570 12 C 4.112169 3.001330 5.819982 2.422166 1.446391 13 C 4.042891 2.872170 4.880209 1.404382 2.497370 14 C 2.845204 2.993216 5.875609 2.436822 3.846849 15 C 3.701529 3.809455 5.599439 2.949541 5.052495 16 C 1.736762 4.211483 7.169659 2.945708 4.263226 17 C 1.719423 6.317310 9.540284 5.003124 5.931349 18 C 2.541060 6.331490 8.805924 4.104823 5.332723 19 C 8.190837 11.560462 12.309846 8.009398 9.135780 20 C 3.986132 7.617732 9.514515 4.782569 6.031298 21 C 4.702614 8.695761 10.862420 6.098216 7.014910 22 C 6.074894 9.921721 11.665837 6.984622 7.919019 23 C 6.761045 10.196412 11.260501 6.791402 7.966005 24 C 6.291471 9.298465 9.966004 5.639202 7.112698 25 C 4.977142 7.980827 9.021828 4.504043 6.096454 26 C 5.266931 2.371903 3.619170 2.355690 3.026516 27 C 6.425777 3.620471 2.345401 2.647596 3.662938 28 C 7.587117 4.073164 1.343334 4.030767 4.681325 29 C 7.826050 3.614684 2.347537 4.941212 5.159572 30 C 6.909758 2.344411 3.603875 4.791529 4.727041 31 C 5.596277 1.358439 4.058250 3.678822 3.697583 32 H 7.992497 6.953943 6.884812 4.779362 3.124272 33 H 6.832424 3.481511 4.983237 4.259352 2.135186 34 H 4.152393 4.778160 5.741807 0.975142 3.181573 35 H 2.840578 2.272447 6.215408 3.353105 4.125782 36 H 2.455761 7.228621 10.618546 6.066247 6.858978 37 H 4.426722 8.696420 11.380148 6.595137 7.263133 38 H 6.773514 10.779253 12.710616 8.004140 8.764284 39 H 7.115315 9.744992 9.815111 5.826433 7.441003 40 H 4.916483 7.368814 8.018239 3.656792 5.604024 41 H 6.572125 4.508154 2.587137 2.252230 3.768098 42 H 8.857948 4.504474 2.586042 5.983531 6.127349 43 H 7.341386 2.553421 4.504697 5.757985 5.456471 44 H 4.192241 2.293532 6.120358 3.357202 2.075660 45 H 3.520000 3.815247 6.768529 2.735763 2.038691 46 H 4.202098 4.644698 5.473911 2.605623 5.162164 47 H 3.441443 4.395613 6.574395 3.930780 5.958332 48 H 4.593592 3.481447 4.884326 3.352796 5.268399 6 7 8 9 10 6 N 0.000000 7 N 2.257651 0.000000 8 N 4.405894 6.398089 0.000000 9 N 9.121507 11.184253 7.630461 0.000000 10 C 1.317242 1.358410 5.693231 9.865655 0.000000 11 C 2.201794 1.316910 5.647984 11.285574 2.085408 12 C 2.432786 3.601201 3.367175 10.033151 3.470729 13 C 3.306044 4.409485 2.975135 10.018253 4.294074 14 C 4.604060 5.896081 2.478567 10.050306 5.722358 15 C 5.734410 6.926837 3.180102 10.370691 6.775343 16 C 4.694420 6.421831 1.299495 8.886910 5.964390 17 C 6.013550 8.036933 2.302607 7.750742 7.326362 18 C 5.212160 7.343037 1.381416 6.859018 6.510283 19 C 8.191348 10.315610 6.490320 1.156900 9.022032 20 C 5.585453 7.821895 2.466956 5.385398 6.794406 21 C 6.483211 8.735776 3.729425 4.826016 7.647116 22 C 7.202460 9.446211 4.874288 3.504769 8.253299 23 C 7.133513 9.328829 5.087701 2.591595 8.087450 24 C 6.323224 8.473944 4.253296 3.508008 7.279587 25 C 5.497421 7.681559 2.874756 4.829573 6.592297 26 C 4.055536 4.388980 4.436039 11.362659 4.686503 27 C 4.436279 4.484067 5.202223 11.549804 4.812886 28 C 5.526657 5.074140 6.548271 12.868190 5.673869 29 C 6.217286 5.552260 7.214498 13.945393 6.355367 30 C 5.952658 5.471753 6.687883 13.800637 6.259905 31 C 4.938918 4.910911 5.360961 12.573152 5.474939 32 H 2.097386 2.149947 6.306311 9.548368 1.080733 33 H 3.230639 2.143563 6.153101 12.239149 3.144727 34 H 3.183802 4.948854 1.960980 8.168884 4.306393 35 H 5.087966 6.147840 3.317774 10.941644 6.150207 36 H 6.884417 8.930897 3.344364 7.699775 8.181834 37 H 6.846617 9.058935 4.065001 5.629739 8.038034 38 H 8.027749 10.252596 5.831502 3.483458 9.046159 39 H 6.588682 8.619217 4.893872 3.489568 7.421641 40 H 5.098058 7.172606 2.528165 5.643759 6.170164 41 H 4.220876 4.525010 4.955577 10.755277 4.599715 42 H 7.165401 6.279948 8.287457 14.949294 7.183337 43 H 6.744925 6.151119 7.440574 14.703012 7.030099 44 H 3.259614 3.965235 4.086826 10.966743 4.120313 45 H 2.507246 4.178420 2.754668 9.210725 3.736109 46 H 5.621507 6.933347 3.006077 9.654217 6.640493 47 H 6.627366 7.918544 3.469467 10.538173 7.732188 48 H 6.095603 6.953224 4.188033 11.338011 6.997298 11 12 13 14 15 11 C 0.000000 12 C 2.528973 0.000000 13 C 3.380534 1.552120 0.000000 14 C 4.801588 2.546688 1.563600 0.000000 15 C 5.891931 3.919446 2.561045 1.535074 0.000000 16 C 5.455936 2.975788 2.527342 1.506676 2.481773 17 C 7.229079 4.805627 4.827588 3.916525 4.667588 18 C 6.667983 4.391157 4.281383 3.673953 4.351518 19 C 10.330554 8.961214 8.939161 8.924365 9.274418 20 C 7.366217 5.365345 5.294072 4.938698 5.487917 21 C 8.344905 6.398380 6.530623 6.144995 6.774763 22 C 9.214678 7.475121 7.596699 7.342306 7.890458 23 C 9.213412 7.668157 7.634411 7.542032 7.939559 24 C 8.334540 6.830498 6.609513 6.601343 6.880363 25 C 7.368195 5.636760 5.356572 5.241244 5.570481 26 C 3.313576 2.514734 1.525477 2.537057 3.000402 27 C 3.711724 3.579729 2.535138 3.621798 3.665989 28 C 4.379965 4.715393 3.805680 4.765354 4.658414 29 C 4.705581 5.072428 4.346977 5.118533 5.099329 30 C 4.392396 4.384616 3.843981 4.416962 4.642290 31 C 3.702388 3.103943 2.557477 3.121743 3.620436 32 H 3.128359 4.456590 5.221004 6.623226 7.623595 33 H 1.080488 2.866984 3.580506 4.883059 5.917459 34 H 4.327054 2.644683 1.931271 2.507786 3.106882 35 H 4.933186 2.744471 2.164544 1.092178 2.154651 36 H 8.153347 5.766632 5.886922 4.952443 5.664489 37 H 8.588129 6.546607 6.816229 6.306767 7.048888 38 H 10.048639 8.333501 8.556093 8.272385 8.869185 39 H 8.581638 7.288874 6.952962 7.078225 7.222736 40 H 6.823320 5.152998 4.643242 4.617580 4.797398 41 H 3.980445 3.821951 2.729797 3.865673 3.818928 42 H 5.536332 6.119133 5.429731 6.168994 6.063297 43 H 5.047525 5.061131 4.689167 5.087644 5.353369 44 H 2.737331 1.090182 2.183724 2.824512 4.234362 45 H 3.301944 1.089548 2.177396 2.730501 4.176245 46 H 6.050420 4.215220 2.776799 2.167079 1.091035 47 H 6.849858 4.714538 3.512378 2.173253 1.092105 48 H 5.885320 4.246583 2.832698 2.175919 1.091272 16 17 18 19 20 16 C 0.000000 17 C 2.432392 0.000000 18 C 2.228241 1.363560 0.000000 19 C 7.739086 6.607793 5.702137 0.000000 20 C 3.597692 2.533568 1.473741 4.228507 0.000000 21 C 4.718298 3.028922 2.501444 3.717651 1.398535 22 C 5.973340 4.403642 3.772214 2.452580 2.418821 23 C 6.320776 5.198238 4.267458 1.434697 2.793812 24 C 5.540151 4.932787 3.762592 2.453803 2.418168 25 C 4.158422 3.753170 2.486492 3.719716 1.397671 26 C 3.869872 6.254783 5.768824 10.311280 6.778989 27 C 4.880476 7.249757 6.574900 10.562388 7.396805 28 C 6.130216 8.536166 7.923359 11.900434 8.774476 29 C 6.575744 8.987637 8.560654 12.938379 9.562113 30 C 5.867789 8.212045 7.964573 12.743728 9.100141 31 C 4.528105 6.854002 6.612151 11.496442 7.769596 32 H 6.742976 7.914644 7.011275 8.798444 7.081578 33 H 5.746365 7.658145 7.228163 11.255320 8.074404 34 H 2.473942 4.225205 3.211011 7.113381 3.809977 35 H 2.119812 4.263092 4.330834 9.802262 5.703131 36 H 3.490720 1.079141 2.203821 6.596830 2.931257 37 H 4.821408 2.744021 2.723821 4.582901 2.157280 38 H 6.860779 5.069326 4.645747 2.670538 3.401927 39 H 6.182249 5.870178 4.631722 2.672858 3.401040 40 H 3.778617 4.019578 2.684274 4.593206 2.146499 41 H 4.904202 7.156469 6.307374 9.810795 6.943234 42 H 7.639390 10.053177 9.636571 13.957643 10.632437 43 H 6.506295 8.763299 8.656920 13.628077 9.867336 44 H 3.400099 5.170588 5.022279 9.879354 6.135986 45 H 2.558860 3.944038 3.543067 8.124918 4.482515 46 H 2.770016 4.799588 4.202609 8.595003 5.103788 47 H 2.685873 4.466491 4.388530 9.433545 5.580023 48 H 3.436639 5.699993 5.408194 10.257175 6.537369 21 22 23 24 25 21 C 0.000000 22 C 1.383548 0.000000 23 C 2.406155 1.397758 0.000000 24 C 2.781850 2.419211 1.396891 0.000000 25 C 2.408523 2.783159 2.406997 1.384565 0.000000 26 C 8.042012 9.084312 9.045178 7.945149 6.735464 27 C 8.719663 9.630524 9.393971 8.181252 7.095076 28 C 10.099869 11.012657 10.754574 9.521367 8.457441 29 C 10.849560 11.861393 11.730084 10.552516 9.408089 30 C 10.321145 11.431394 11.461673 10.378810 9.147434 31 C 8.966167 10.098643 10.187312 9.154969 7.893557 32 H 7.840070 8.276612 8.007753 7.257644 6.763954 33 H 9.082645 10.036065 10.088889 9.190404 8.144652 34 H 5.129988 6.017081 5.859828 4.746441 3.564686 35 H 6.797599 8.066566 8.396716 7.543992 6.170950 36 H 2.929373 4.245966 5.259925 5.268188 4.272632 37 H 1.084141 2.132388 3.384110 3.865752 3.395250 38 H 2.146014 1.083751 2.152923 3.400228 3.866876 39 H 3.865645 3.400425 2.152168 1.083807 2.146399 40 H 3.388757 3.865982 3.389637 2.141926 1.082842 41 H 8.284989 9.081586 8.713374 7.448080 6.462791 42 H 11.926669 12.927968 12.768661 11.570866 10.447572 43 H 11.040583 12.202984 12.317315 11.281484 10.017650 44 H 7.090553 8.244456 8.557871 7.787222 6.556850 45 H 5.413176 6.511523 6.812681 6.099856 4.914077 46 H 6.457817 7.445043 7.323526 6.167569 4.937439 47 H 6.776372 7.931610 8.084177 7.119210 5.807385 48 H 7.837774 8.941618 8.944184 7.835516 6.553000 26 27 28 29 30 26 C 0.000000 27 C 1.392321 0.000000 28 C 2.402729 1.383993 0.000000 29 C 2.821612 2.426568 1.383269 0.000000 30 C 2.441186 2.784590 2.378807 1.389057 0.000000 31 C 1.392563 2.375051 2.714938 2.388907 1.381965 32 H 5.661282 5.656161 6.493941 7.263474 7.268414 33 H 3.139909 3.619362 4.026459 4.049571 3.616201 34 H 3.201516 3.614989 4.998084 5.879689 5.637703 35 H 2.758565 4.033857 4.985703 5.040499 4.088503 36 H 7.308617 8.324943 9.605881 10.026690 9.206852 37 H 8.337010 9.154647 10.519980 11.155241 10.502824 38 H 10.059349 10.650968 12.034656 12.853207 12.376823 39 H 8.172611 8.225592 9.514235 10.638440 10.605629 40 H 5.921463 6.165169 7.505896 8.506543 8.338205 41 H 2.144565 1.081315 2.145067 3.400527 3.865800 42 H 3.904430 3.400072 2.142501 1.083115 2.164005 43 H 3.406433 3.867373 3.377241 2.164436 1.083421 44 H 2.726214 3.969315 4.899280 4.952705 4.021326 45 H 3.460147 4.490207 5.708761 6.125011 5.416890 46 H 3.318857 3.650557 4.733550 5.440374 5.223820 47 H 4.011111 4.727758 5.640721 5.965669 5.414846 48 H 2.674199 3.196366 3.933218 4.245610 3.861753 31 32 33 34 35 31 C 0.000000 32 H 6.516522 0.000000 33 H 3.128482 4.158453 0.000000 34 H 4.437013 4.935476 4.911623 0.000000 35 H 2.822048 7.124910 4.814626 3.505896 0.000000 36 H 7.851872 8.718960 8.589492 5.264408 5.207526 37 H 9.126725 8.297406 9.262726 5.656920 6.805991 38 H 11.029042 9.025349 10.874936 7.038657 8.934008 39 H 9.456594 7.311869 9.459886 5.028877 8.083702 40 H 7.142198 6.412555 7.558174 2.781795 5.630721 41 H 3.363008 5.301768 4.160161 3.175912 4.518288 42 H 3.383925 8.049614 4.813942 6.931857 6.047403 43 H 2.131738 8.058641 4.140010 6.556072 4.556124 44 H 2.785618 5.155714 2.705557 3.635919 2.578416 45 H 4.092650 4.583777 3.796951 2.550776 3.021459 46 H 4.244945 7.382384 6.226930 2.679510 3.059464 47 H 4.435867 8.574717 6.849026 3.915637 2.519609 48 H 3.077925 7.891232 5.746977 3.777906 2.474235 36 37 38 39 40 36 H 0.000000 37 H 2.318433 0.000000 38 H 4.710443 2.458458 0.000000 39 H 6.279897 4.949508 4.293823 0.000000 40 H 4.740583 4.289765 4.949709 2.472872 0.000000 41 H 8.232401 8.831390 10.124238 7.389739 5.487297 42 H 11.088132 12.237658 13.924858 11.616198 9.525929 43 H 9.708614 11.137987 13.116330 11.561564 9.251196 44 H 6.066479 7.098352 9.049334 8.302462 6.117179 45 H 4.852602 5.510094 7.327543 6.672528 4.604991 46 H 5.808007 6.890423 8.470639 6.393108 4.055353 47 H 5.354197 6.961218 8.862169 7.537076 5.147170 48 H 6.693355 8.112244 9.930155 8.103069 5.716139 41 42 43 44 45 41 H 0.000000 42 H 4.282122 0.000000 43 H 4.948672 2.527169 0.000000 44 H 4.458786 5.951283 4.496307 0.000000 45 H 4.573029 7.182543 6.060109 1.771723 0.000000 46 H 3.491406 6.395492 6.057731 4.763844 4.401221 47 H 4.895898 6.880380 5.993979 4.925845 4.822204 48 H 3.557714 5.141888 4.557625 4.424822 4.739458 46 47 48 46 H 0.000000 47 H 1.774067 0.000000 48 H 1.771323 1.769001 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308749 0.0724158 0.0653948 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5069353645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000277 0.000244 -0.000228 Rot= 1.000000 -0.000008 0.000001 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 312. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2870 1487. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3585 3389. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649573 A.U. after 7 cycles NFock= 7 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 -0.000008061 0.000012126 0.000003357 2 9 0.000006646 -0.000006812 -0.000004331 3 9 0.000014158 -0.000003604 -0.000006368 4 8 0.000012692 -0.000007329 -0.000006734 5 7 0.000004873 0.000031583 -0.000014159 6 7 0.000004565 -0.000007284 0.000012928 7 7 0.000008732 0.000017244 -0.000013311 8 7 -0.000001622 -0.000000260 0.000007338 9 7 0.000025680 0.000013853 0.000004556 10 6 -0.000020992 -0.000017296 0.000006321 11 6 0.000008092 -0.000007851 0.000000571 12 6 -0.000010791 -0.000023499 0.000005454 13 6 0.000002962 0.000026906 -0.000014869 14 6 -0.000033155 -0.000016885 -0.000011638 15 6 0.000016958 0.000003880 0.000000680 16 6 0.000009519 -0.000000645 -0.000004238 17 6 -0.000000320 -0.000003941 -0.000016416 18 6 0.000004742 0.000001957 0.000002623 19 6 -0.000043618 -0.000030701 0.000000262 20 6 0.000000523 -0.000000561 0.000003470 21 6 -0.000006498 0.000001957 -0.000010037 22 6 0.000015234 -0.000007149 0.000014466 23 6 0.000006989 0.000019787 -0.000006962 24 6 0.000013181 -0.000005094 0.000004620 25 6 -0.000006415 0.000001819 -0.000001423 26 6 -0.000010631 0.000000936 0.000010596 27 6 -0.000001243 0.000006887 -0.000004804 28 6 -0.000005673 0.000002029 0.000017933 29 6 -0.000008746 -0.000000641 0.000001522 30 6 0.000002444 0.000002370 -0.000009376 31 6 -0.000000752 -0.000000066 0.000020392 32 1 -0.000001412 0.000001164 -0.000000836 33 1 -0.000004848 0.000000255 0.000005873 34 1 0.000006953 -0.000003867 0.000011401 35 1 -0.000001553 -0.000006007 0.000003294 36 1 0.000001105 -0.000001445 -0.000002658 37 1 0.000001373 -0.000003581 -0.000001675 38 1 0.000000059 0.000000257 -0.000004142 39 1 -0.000003846 0.000002348 0.000001315 40 1 -0.000002811 0.000000678 0.000000953 41 1 0.000004192 -0.000003446 -0.000002506 42 1 0.000000100 0.000001555 -0.000001120 43 1 0.000003122 -0.000000043 -0.000001064 44 1 0.000005323 0.000000985 0.000000439 45 1 0.000002257 0.000005336 -0.000002379 46 1 -0.000005183 -0.000003479 -0.000003651 47 1 -0.000003523 0.000001245 -0.000000541 48 1 -0.000000782 0.000004328 0.000004875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043618 RMS 0.000010108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042932 RMS 0.000005865 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= -6.40D-08 DEPred=-1.22D-07 R= 5.25D-01 Trust test= 5.25D-01 RLast= 3.30D-03 DXMaxT set to 1.26D-01 ITU= 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00199 0.00297 0.00313 0.00782 0.00984 Eigenvalues --- 0.01098 0.01113 0.01289 0.01579 0.01620 Eigenvalues --- 0.01807 0.01819 0.01963 0.02112 0.02124 Eigenvalues --- 0.02139 0.02179 0.02183 0.02212 0.02213 Eigenvalues --- 0.02223 0.02226 0.02238 0.02243 0.02248 Eigenvalues --- 0.02263 0.02274 0.02282 0.02294 0.02302 Eigenvalues --- 0.02329 0.02385 0.02484 0.02534 0.02568 Eigenvalues --- 0.03164 0.04393 0.04552 0.04849 0.05158 Eigenvalues --- 0.05440 0.05564 0.05621 0.05845 0.06109 Eigenvalues --- 0.07021 0.07924 0.08088 0.09635 0.12778 Eigenvalues --- 0.15595 0.15919 0.15991 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16022 0.16097 0.16326 0.17373 Eigenvalues --- 0.18788 0.19145 0.20806 0.22036 0.22153 Eigenvalues --- 0.22360 0.22943 0.23254 0.23567 0.23718 Eigenvalues --- 0.23850 0.24319 0.24665 0.24775 0.24994 Eigenvalues --- 0.24999 0.25013 0.25163 0.25411 0.25844 Eigenvalues --- 0.26088 0.27832 0.28974 0.29489 0.30321 Eigenvalues --- 0.30711 0.32721 0.33128 0.34571 0.34659 Eigenvalues --- 0.34700 0.34741 0.34946 0.35047 0.35399 Eigenvalues --- 0.35477 0.35533 0.35574 0.35593 0.35615 Eigenvalues --- 0.35657 0.35835 0.35928 0.36086 0.36237 Eigenvalues --- 0.38796 0.39162 0.40346 0.42192 0.42785 Eigenvalues --- 0.43402 0.43535 0.44958 0.46086 0.46623 Eigenvalues --- 0.46965 0.47080 0.47214 0.47381 0.47646 Eigenvalues --- 0.48231 0.48571 0.49024 0.50687 0.52175 Eigenvalues --- 0.52467 0.53152 0.54104 0.56079 0.59986 Eigenvalues --- 0.64220 0.65178 1.29988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.15884953D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86053 0.27830 -0.05421 -0.09238 -0.00803 RFO-DIIS coefs: -0.00274 0.00666 0.00475 0.00452 0.00260 Iteration 1 RMS(Cart)= 0.00022863 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28200 0.00000 0.00001 0.00000 0.00001 3.28201 R2 3.24924 -0.00000 -0.00000 -0.00001 -0.00001 3.24923 R3 2.56708 -0.00001 0.00000 -0.00002 -0.00001 2.56707 R4 2.53853 0.00002 -0.00001 0.00003 0.00001 2.53855 R5 2.65390 0.00002 -0.00002 0.00006 0.00004 2.65394 R6 1.84275 0.00001 -0.00002 0.00002 0.00001 1.84276 R7 2.55495 0.00000 0.00001 -0.00001 -0.00000 2.55495 R8 2.54276 -0.00000 0.00000 0.00000 0.00000 2.54276 R9 2.73328 0.00001 0.00000 0.00002 0.00002 2.73331 R10 2.48923 -0.00001 0.00000 -0.00001 -0.00001 2.48921 R11 2.56702 0.00001 -0.00000 0.00003 0.00002 2.56705 R12 2.48860 0.00000 0.00001 -0.00001 -0.00000 2.48860 R13 2.45569 0.00001 0.00000 0.00001 0.00001 2.45570 R14 2.61050 -0.00000 0.00001 -0.00001 -0.00000 2.61050 R15 2.18622 0.00001 0.00000 0.00001 0.00001 2.18624 R16 2.04229 -0.00000 0.00000 -0.00001 -0.00000 2.04229 R17 2.04183 -0.00000 -0.00000 -0.00001 -0.00001 2.04182 R18 2.93308 -0.00000 0.00002 -0.00002 -0.00000 2.93308 R19 2.06015 -0.00000 -0.00001 -0.00001 -0.00001 2.06013 R20 2.05895 -0.00000 -0.00000 -0.00001 -0.00001 2.05894 R21 2.95478 0.00002 0.00001 0.00006 0.00007 2.95484 R22 2.88273 -0.00002 0.00002 -0.00005 -0.00003 2.88270 R23 2.90087 -0.00001 0.00000 -0.00002 -0.00002 2.90085 R24 2.84721 -0.00000 0.00002 -0.00003 -0.00002 2.84719 R25 2.06392 -0.00000 -0.00000 -0.00001 -0.00001 2.06390 R26 2.06176 -0.00000 -0.00000 -0.00001 -0.00001 2.06175 R27 2.06378 0.00000 -0.00001 0.00001 -0.00000 2.06378 R28 2.06221 -0.00000 0.00001 -0.00001 -0.00001 2.06220 R29 2.57675 0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00001 -0.00000 2.03928 R31 2.78497 0.00001 -0.00000 0.00002 0.00002 2.78499 R32 2.71119 -0.00000 -0.00001 -0.00001 -0.00002 2.71117 R33 2.64285 -0.00000 0.00001 -0.00000 0.00001 2.64286 R34 2.64122 -0.00000 0.00001 -0.00000 0.00001 2.64123 R35 2.61453 0.00001 -0.00001 0.00002 0.00001 2.61454 R36 2.04873 -0.00000 0.00000 -0.00001 -0.00001 2.04872 R37 2.64138 -0.00001 0.00001 -0.00001 0.00000 2.64138 R38 2.04799 -0.00000 0.00000 -0.00001 -0.00001 2.04799 R39 2.63974 -0.00000 0.00001 -0.00000 0.00001 2.63975 R40 2.61645 0.00001 -0.00001 0.00002 0.00001 2.61646 R41 2.04810 -0.00000 0.00001 -0.00001 -0.00001 2.04809 R42 2.04627 -0.00000 0.00000 -0.00001 -0.00001 2.04627 R43 2.63111 0.00000 0.00000 0.00000 0.00001 2.63111 R44 2.63156 -0.00001 0.00001 -0.00002 -0.00002 2.63154 R45 2.61537 -0.00001 0.00001 -0.00002 -0.00001 2.61536 R46 2.04339 0.00000 -0.00000 0.00001 0.00001 2.04340 R47 2.61400 0.00001 0.00000 0.00001 0.00001 2.61401 R48 2.62494 -0.00000 -0.00000 -0.00001 -0.00001 2.62493 R49 2.04679 0.00000 0.00000 0.00000 0.00001 2.04680 R50 2.61154 0.00001 -0.00000 0.00002 0.00001 2.61155 R51 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04737 A1 1.56138 -0.00001 0.00002 -0.00004 -0.00002 1.56136 A2 1.86973 0.00001 -0.00004 0.00012 0.00007 1.86980 A3 1.90963 0.00001 -0.00003 0.00005 0.00002 1.90965 A4 2.10710 -0.00002 0.00002 -0.00008 -0.00006 2.10704 A5 2.26594 0.00001 0.00001 0.00003 0.00004 2.26598 A6 1.78971 -0.00001 0.00006 -0.00009 -0.00003 1.78968 A7 1.78754 -0.00001 0.00004 -0.00008 -0.00003 1.78750 A8 1.96172 -0.00000 -0.00000 -0.00001 -0.00001 1.96171 A9 2.00841 0.00001 -0.00006 0.00010 0.00004 2.00845 A10 2.12399 -0.00000 0.00003 -0.00005 -0.00002 2.12397 A11 2.15077 -0.00001 0.00003 -0.00005 -0.00002 2.15074 A12 1.92948 0.00000 -0.00001 0.00001 0.00000 1.92949 A13 2.14566 -0.00001 -0.00001 -0.00002 -0.00003 2.14563 A14 2.20802 0.00000 0.00002 0.00001 0.00003 2.20805 A15 1.96772 -0.00000 -0.00001 -0.00001 -0.00002 1.96770 A16 1.90277 -0.00000 0.00002 -0.00004 -0.00002 1.90276 A17 1.85280 -0.00000 0.00002 -0.00000 0.00001 1.85282 A18 1.92415 0.00000 -0.00001 0.00001 0.00001 1.92415 A19 1.91611 0.00001 0.00000 0.00003 0.00003 1.91614 A20 1.89795 -0.00000 -0.00002 0.00001 -0.00001 1.89794 A21 1.91851 -0.00000 0.00001 -0.00000 0.00001 1.91852 A22 1.92444 0.00000 -0.00002 0.00004 0.00002 1.92446 A23 1.86681 -0.00000 -0.00001 0.00003 0.00003 1.86684 A24 1.91364 0.00000 0.00002 -0.00000 0.00001 1.91366 A25 1.91271 -0.00000 0.00000 -0.00006 -0.00006 1.91265 A26 1.92726 -0.00000 -0.00000 -0.00001 -0.00001 1.92725 A27 1.94566 -0.00000 -0.00002 0.00002 -0.00001 1.94565 A28 1.93369 -0.00000 0.00001 -0.00008 -0.00006 1.93362 A29 1.88253 0.00000 -0.00000 0.00006 0.00005 1.88258 A30 1.90852 0.00001 0.00002 0.00004 0.00007 1.90858 A31 1.90290 -0.00000 -0.00001 -0.00001 -0.00002 1.90288 A32 1.88932 -0.00000 -0.00000 -0.00003 -0.00003 1.88929 A33 1.92106 0.00001 -0.00002 0.00009 0.00007 1.92114 A34 1.92848 -0.00000 -0.00000 -0.00003 -0.00003 1.92845 A35 1.93305 -0.00001 0.00001 -0.00006 -0.00005 1.93299 A36 1.89727 -0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89402 0.00000 0.00000 0.00002 0.00002 1.89405 A38 1.88903 0.00000 0.00000 -0.00001 -0.00001 1.88902 A39 1.98292 0.00000 -0.00002 0.00004 0.00002 1.98294 A40 2.13731 -0.00001 0.00002 -0.00004 -0.00003 2.13728 A41 2.16262 0.00001 0.00000 0.00000 0.00001 2.16262 A42 1.92839 0.00001 -0.00002 0.00005 0.00003 1.92842 A43 2.11137 -0.00000 0.00001 -0.00003 -0.00001 2.11136 A44 2.24316 -0.00001 0.00001 -0.00003 -0.00002 2.24315 A45 1.99029 -0.00001 0.00002 -0.00003 -0.00001 1.99027 A46 2.08585 0.00001 -0.00001 0.00002 0.00001 2.08586 A47 2.20695 0.00000 -0.00001 0.00001 0.00000 2.20695 A48 2.11364 0.00000 -0.00000 0.00001 0.00001 2.11365 A49 2.09368 -0.00000 -0.00001 0.00001 -0.00000 2.09367 A50 2.07586 -0.00000 0.00001 -0.00001 -0.00000 2.07585 A51 2.10807 0.00000 -0.00001 0.00001 0.00000 2.10807 A52 2.09683 -0.00000 0.00001 -0.00001 0.00000 2.09683 A53 2.07813 -0.00000 -0.00000 -0.00000 -0.00001 2.07812 A54 2.09075 -0.00000 -0.00000 -0.00001 -0.00001 2.09074 A55 2.10104 0.00000 -0.00000 0.00000 -0.00000 2.10104 A56 2.09135 0.00000 0.00001 0.00001 0.00002 2.09137 A57 2.09374 -0.00001 -0.00001 -0.00001 -0.00002 2.09372 A58 2.09652 0.00000 -0.00000 -0.00000 -0.00001 2.09651 A59 2.09293 0.00000 0.00001 0.00001 0.00002 2.09295 A60 2.09178 -0.00000 -0.00001 -0.00001 -0.00002 2.09176 A61 2.09132 0.00000 0.00001 0.00001 0.00002 2.09134 A62 2.10009 0.00000 -0.00000 0.00000 0.00000 2.10009 A63 2.10693 0.00000 -0.00000 0.00001 0.00001 2.10694 A64 2.08222 -0.00000 0.00001 -0.00002 -0.00002 2.08220 A65 2.09402 0.00000 -0.00000 0.00001 0.00001 2.09402 A66 2.10457 0.00000 0.00001 0.00002 0.00002 2.10459 A67 2.13568 -0.00000 0.00000 -0.00003 -0.00002 2.13566 A68 2.04279 0.00000 -0.00001 0.00001 0.00000 2.04279 A69 2.09204 0.00000 0.00001 -0.00000 0.00000 2.09205 A70 2.08897 0.00000 -0.00001 0.00003 0.00002 2.08898 A71 2.10217 -0.00000 0.00000 -0.00003 -0.00002 2.10215 A72 2.07026 -0.00000 0.00001 -0.00001 -0.00000 2.07026 A73 2.07424 0.00000 0.00000 0.00001 0.00001 2.07425 A74 2.13868 -0.00000 -0.00001 -0.00000 -0.00001 2.13867 A75 2.06294 0.00000 0.00000 0.00000 0.00001 2.06294 A76 2.09652 0.00000 -0.00001 0.00000 -0.00000 2.09651 A77 2.12373 -0.00000 0.00000 -0.00001 -0.00001 2.12373 A78 2.07881 -0.00000 -0.00000 -0.00000 -0.00001 2.07880 A79 2.12403 -0.00000 0.00000 -0.00001 -0.00001 2.12402 A80 2.08035 0.00000 -0.00000 0.00002 0.00001 2.08036 A81 2.07909 -0.00000 0.00000 -0.00002 -0.00001 2.07907 A82 2.05298 0.00000 -0.00001 0.00002 0.00001 2.05299 A83 2.15111 -0.00000 0.00001 -0.00000 0.00000 2.15111 A84 3.13983 0.00002 0.00028 0.00009 0.00037 3.14020 A85 3.14436 -0.00004 -0.00015 -0.00094 -0.00109 3.14326 D1 -0.00049 -0.00001 -0.00013 0.00021 0.00008 -0.00041 D2 3.11419 -0.00000 -0.00003 0.00010 0.00007 3.11426 D3 0.00705 0.00001 0.00014 -0.00023 -0.00009 0.00696 D4 -3.11224 0.00000 0.00007 -0.00011 -0.00004 -3.11228 D5 1.22031 0.00000 0.00003 -0.00007 -0.00004 1.22027 D6 -0.89145 -0.00001 0.00002 -0.00009 -0.00007 -0.89152 D7 -2.98757 -0.00000 0.00004 -0.00012 -0.00009 -2.98765 D8 0.00231 -0.00000 -0.00001 0.00001 -0.00001 0.00230 D9 3.11271 -0.00000 0.00002 -0.00007 -0.00005 3.11266 D10 -0.00364 0.00000 0.00002 -0.00002 0.00000 -0.00364 D11 -3.13864 0.00000 -0.00001 0.00007 0.00006 -3.13858 D12 -3.11032 0.00000 -0.00002 0.00007 0.00005 -3.11026 D13 0.03787 0.00000 -0.00004 0.00015 0.00011 0.03798 D14 -1.58211 -0.00000 -0.00000 0.00006 0.00006 -1.58205 D15 2.55819 0.00000 -0.00000 0.00008 0.00008 2.55827 D16 0.51641 0.00000 0.00000 0.00009 0.00009 0.51650 D17 1.52117 -0.00000 0.00003 -0.00003 0.00000 1.52117 D18 -0.62171 -0.00000 0.00003 -0.00001 0.00002 -0.62169 D19 -2.66349 0.00000 0.00004 -0.00000 0.00004 -2.66346 D20 -0.00032 0.00000 0.00001 0.00001 0.00001 -0.00030 D21 3.13417 0.00000 -0.00000 0.00001 0.00001 3.13418 D22 -0.00177 -0.00000 0.00000 -0.00002 -0.00001 -0.00179 D23 -3.13614 -0.00000 0.00001 -0.00002 -0.00001 -3.13615 D24 0.00318 -0.00000 -0.00001 0.00002 0.00001 0.00318 D25 3.13788 -0.00000 0.00002 -0.00007 -0.00006 3.13783 D26 -0.00621 0.00000 0.00008 -0.00013 -0.00005 -0.00626 D27 -3.12044 0.00000 -0.00002 -0.00002 -0.00004 -3.12048 D28 0.01197 0.00000 0.00003 -0.00005 -0.00002 0.01195 D29 3.13966 0.00000 -0.00003 0.00007 0.00004 3.13970 D30 0.89624 -0.00000 0.00020 -0.00006 0.00014 0.89638 D31 3.01447 0.00000 0.00019 -0.00001 0.00018 3.01465 D32 -1.15068 0.00000 0.00020 -0.00006 0.00014 -1.15054 D33 3.02712 -0.00001 0.00022 -0.00011 0.00011 3.02723 D34 -1.13783 0.00000 0.00020 -0.00006 0.00015 -1.13768 D35 0.98021 -0.00000 0.00022 -0.00011 0.00011 0.98031 D36 -1.16550 -0.00000 0.00019 -0.00006 0.00012 -1.16538 D37 0.95273 0.00000 0.00017 -0.00002 0.00016 0.95289 D38 3.07076 0.00000 0.00019 -0.00007 0.00012 3.07088 D39 -1.04192 -0.00000 0.00002 0.00000 0.00003 -1.04190 D40 1.08779 0.00000 0.00005 0.00002 0.00006 1.08785 D41 -3.13043 0.00000 0.00005 -0.00003 0.00002 -3.13041 D42 3.12660 -0.00001 0.00001 -0.00002 -0.00000 3.12659 D43 -1.02688 0.00000 0.00004 -0.00000 0.00003 -1.02684 D44 1.03809 -0.00000 0.00004 -0.00005 -0.00001 1.03808 D45 1.01735 -0.00000 -0.00000 0.00007 0.00007 1.01742 D46 -3.13612 0.00000 0.00002 0.00008 0.00010 -3.13602 D47 -1.07115 0.00000 0.00003 0.00003 0.00006 -1.07109 D48 -0.01710 -0.00000 -0.00012 -0.00002 -0.00014 -0.01724 D49 -3.14000 0.00000 -0.00019 0.00008 -0.00011 -3.14011 D50 2.06198 -0.00000 -0.00011 -0.00004 -0.00015 2.06183 D51 -1.06092 -0.00000 -0.00018 0.00006 -0.00012 -1.06104 D52 -2.11140 -0.00000 -0.00008 -0.00009 -0.00017 -2.11158 D53 1.04888 -0.00000 -0.00016 0.00001 -0.00015 1.04874 D54 0.99780 -0.00000 0.00003 0.00017 0.00020 0.99800 D55 3.09342 0.00000 0.00003 0.00020 0.00023 3.09365 D56 -1.09669 -0.00000 0.00004 0.00012 0.00016 -1.09653 D57 -1.14638 0.00000 0.00002 0.00022 0.00024 -1.14614 D58 0.94924 0.00000 0.00001 0.00026 0.00027 0.94951 D59 3.04232 -0.00000 0.00002 0.00018 0.00020 3.04251 D60 3.07421 0.00000 0.00001 0.00024 0.00025 3.07446 D61 -1.11336 0.00000 0.00000 0.00028 0.00028 -1.11308 D62 0.97972 -0.00000 0.00001 0.00020 0.00021 0.97993 D63 2.37898 -0.00000 -0.00018 0.00003 -0.00015 2.37883 D64 -0.79232 0.00000 -0.00007 -0.00009 -0.00016 -0.79249 D65 -1.75291 -0.00000 -0.00019 0.00003 -0.00016 -1.75307 D66 1.35897 0.00000 -0.00008 -0.00009 -0.00017 1.35880 D67 0.31814 -0.00000 -0.00019 0.00002 -0.00016 0.31798 D68 -2.85316 -0.00000 -0.00008 -0.00009 -0.00017 -2.85333 D69 -0.01209 -0.00000 -0.00013 0.00020 0.00008 -0.01201 D70 -3.13864 -0.00000 -0.00006 0.00007 0.00001 -3.13862 D71 3.10506 -0.00000 -0.00004 0.00007 0.00003 3.10509 D72 -0.02149 0.00000 0.00002 -0.00006 -0.00004 -0.02152 D73 2.84585 0.00000 0.00007 -0.00001 0.00005 2.84590 D74 -0.29909 0.00000 0.00006 0.00002 0.00008 -0.29902 D75 -0.31153 0.00000 -0.00001 0.00013 0.00012 -0.31141 D76 2.82671 0.00000 -0.00002 0.00016 0.00014 2.82686 D77 3.12653 0.00000 -0.00001 0.00005 0.00004 3.12656 D78 -0.03424 0.00000 -0.00000 0.00006 0.00005 -0.03418 D79 -0.01175 0.00000 -0.00000 0.00002 0.00002 -0.01174 D80 3.11067 0.00000 0.00001 0.00002 0.00003 3.11070 D81 -3.12964 -0.00000 0.00001 -0.00005 -0.00004 -3.12967 D82 0.00544 -0.00000 0.00000 -0.00004 -0.00003 0.00541 D83 0.00868 -0.00000 -0.00000 -0.00001 -0.00001 0.00866 D84 -3.13943 -0.00000 -0.00001 -0.00000 -0.00001 -3.13944 D85 0.00651 -0.00000 -0.00000 -0.00001 -0.00001 0.00650 D86 3.13878 -0.00000 0.00001 -0.00001 0.00000 3.13878 D87 -3.11611 -0.00000 -0.00001 -0.00002 -0.00003 -3.11614 D88 0.01615 -0.00000 0.00000 -0.00001 -0.00001 0.01614 D89 3.14059 0.00000 0.00002 0.00000 0.00002 3.14061 D90 0.00192 0.00000 0.00001 0.00000 0.00001 0.00193 D91 0.00828 0.00000 0.00001 -0.00000 0.00001 0.00828 D92 -3.13040 0.00000 -0.00000 -0.00000 -0.00001 -3.13040 D93 3.13957 -0.00000 -0.00002 0.00000 -0.00002 3.13956 D94 0.00050 -0.00000 -0.00001 -0.00000 -0.00001 0.00049 D95 -0.00494 -0.00000 -0.00001 0.00000 -0.00001 -0.00495 D96 3.13917 -0.00000 0.00000 -0.00000 0.00000 3.13917 D97 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00042 D98 -3.13546 0.00000 0.00001 -0.00001 0.00001 -3.13546 D99 3.13863 0.00000 -0.00001 0.00001 0.00000 3.13863 D100 0.00360 -0.00000 -0.00000 -0.00000 -0.00000 0.00360 D101 -3.12472 0.00000 -0.00003 0.00004 0.00001 -3.12471 D102 0.01270 0.00000 -0.00004 0.00009 0.00005 0.01276 D103 -0.00086 -0.00000 0.00004 -0.00005 -0.00001 -0.00087 D104 3.13657 0.00000 0.00003 -0.00001 0.00002 3.13659 D105 -0.01432 -0.00000 0.00002 -0.00007 -0.00005 -0.01438 D106 3.12378 0.00000 0.00002 -0.00001 0.00001 3.12379 D107 -3.13785 -0.00000 -0.00005 0.00002 -0.00003 -3.13788 D108 0.00025 0.00000 -0.00005 0.00009 0.00004 0.00029 D109 -3.14081 -0.00000 -0.00002 0.00002 0.00000 -3.14081 D110 0.00093 -0.00000 0.00000 -0.00003 -0.00003 0.00090 D111 0.00498 -0.00000 -0.00001 -0.00003 -0.00004 0.00494 D112 -3.13646 -0.00000 0.00001 -0.00008 -0.00007 -3.13653 D113 3.14141 0.00000 -0.00002 0.00004 0.00002 3.14143 D114 -0.00102 -0.00000 0.00001 -0.00002 -0.00001 -0.00104 D115 -0.00034 0.00000 -0.00003 0.00009 0.00005 -0.00028 D116 3.14041 0.00000 -0.00001 0.00003 0.00002 3.14043 D117 -0.00028 -0.00000 0.00002 -0.00005 -0.00003 -0.00031 D118 -3.14101 -0.00000 0.00003 -0.00006 -0.00003 -3.14104 D119 -3.14102 0.00000 -0.00001 0.00001 0.00000 -3.14102 D120 0.00144 0.00000 0.00000 0.00000 0.00001 0.00144 D121 3.13847 0.00000 0.00002 0.00003 0.00005 3.13852 D122 0.00032 -0.00000 0.00002 -0.00004 -0.00001 0.00031 D123 -0.00396 0.00000 0.00001 0.00003 0.00004 -0.00392 D124 3.14107 -0.00000 0.00001 -0.00003 -0.00002 3.14105 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001166 0.000006 NO RMS Displacement 0.000229 0.000004 NO Predicted change in Energy=-4.054022D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972951 7.928217 6.664837 2 9 0 -2.016066 10.804423 2.820313 3 9 0 2.344839 9.414169 -0.075924 4 8 0 1.087908 8.427470 4.443025 5 7 0 1.127820 11.184016 5.098830 6 7 0 2.113263 10.904058 5.981148 7 7 0 2.743287 12.572011 4.596176 8 7 0 -0.486078 7.382722 6.488472 9 7 0 3.760093 4.253187 12.001954 10 6 0 3.054743 11.759579 5.639375 11 6 0 1.526378 12.177502 4.283539 12 6 0 -0.105679 10.428682 5.104456 13 6 0 -0.056734 9.192840 4.166709 14 6 0 -1.345824 8.330532 4.365786 15 6 0 -1.350911 7.105441 3.440827 16 6 0 -1.469473 7.876133 5.796967 17 6 0 -2.189749 7.237137 8.030635 18 6 0 -0.870081 7.019974 7.764897 19 6 0 2.981240 4.724554 11.288068 20 6 0 0.124247 6.439209 8.684659 21 6 0 -0.111391 6.383907 10.062094 22 6 0 0.819027 5.821217 10.917621 23 6 0 2.013345 5.307761 10.404109 24 6 0 2.263710 5.366692 9.031099 25 6 0 1.324644 5.928562 8.182872 26 6 0 0.056059 9.654863 2.717280 27 6 0 1.166570 9.314346 1.949569 28 6 0 1.263032 9.758322 0.642280 29 6 0 0.289486 10.541552 0.048807 30 6 0 -0.823501 10.889290 0.803660 31 6 0 -0.916792 10.443594 2.108457 32 1 0 3.998386 11.805029 6.164209 33 1 0 0.903874 12.576197 3.495517 34 1 0 0.953470 8.014544 5.316138 35 1 0 -2.208259 8.957953 4.130441 36 1 0 -2.739581 7.013333 8.931822 37 1 0 -1.023104 6.800084 10.475531 38 1 0 0.630852 5.784141 11.984262 39 1 0 3.191252 4.970146 8.634808 40 1 0 1.514064 5.970184 7.117541 41 1 0 1.950298 8.707151 2.381234 42 1 0 0.405561 10.868279 -0.977311 43 1 0 -1.619997 11.499880 0.395528 44 1 0 -0.926552 11.086740 4.818782 45 1 0 -0.258328 10.105000 6.133547 46 1 0 -0.459270 6.501223 3.614741 47 1 0 -2.233254 6.489428 3.627081 48 1 0 -1.363229 7.411735 2.393497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895769 0.000000 3 F 8.713484 5.416502 0.000000 4 O 4.655779 4.232936 4.793157 0.000000 5 N 5.465248 3.901250 5.602819 2.833764 0.000000 6 N 5.932338 5.201170 6.241917 3.090415 1.352021 7 N 7.649808 5.378615 5.653251 4.465529 2.188361 8 N 2.552099 5.244454 7.431834 2.784382 4.357248 9 N 9.344760 12.672223 13.210367 9.038950 10.130072 10 C 7.215539 5.879841 6.218485 4.050018 2.082424 11 C 6.631061 4.071275 5.225974 3.778946 1.345571 12 C 4.111978 3.001344 5.819847 2.422187 1.446403 13 C 4.042801 2.872101 4.880213 1.404402 2.497359 14 C 2.845178 2.992967 5.875717 2.436885 3.846900 15 C 3.701650 3.809191 5.599673 2.949576 5.052510 16 C 1.736766 4.211189 7.169755 2.945731 4.263264 17 C 1.719419 6.316894 9.540349 5.003086 5.931239 18 C 2.541082 6.331212 8.806041 4.104827 5.332801 19 C 8.190855 11.560309 12.310070 8.009427 9.135999 20 C 3.986159 7.617519 9.514685 4.782603 6.031461 21 C 4.702635 8.695525 10.862549 6.098230 7.015033 22 C 6.074925 9.921517 11.665995 6.984644 7.919172 23 C 6.761072 10.196245 11.260709 6.791432 7.966211 24 C 6.291520 9.298347 9.966269 5.639264 7.112963 25 C 4.977185 7.980689 9.022082 4.504114 6.096708 26 C 5.266822 2.371878 3.619177 2.355716 3.026345 27 C 6.425787 3.620455 2.345401 2.647651 3.662651 28 C 7.587096 4.073161 1.343341 4.030818 4.680996 29 C 7.825910 3.614680 2.347558 4.941251 5.159292 30 C 6.909522 2.344420 3.603891 4.791557 4.726839 31 C 5.596026 1.358432 4.058261 3.678829 3.697431 32 H 7.992487 6.953883 6.884017 4.779254 3.124234 33 H 6.832136 3.481542 4.982970 4.259527 2.135166 34 H 4.152496 4.778149 5.741880 0.975145 3.181694 35 H 2.840471 2.272186 6.215492 3.353182 4.125840 36 H 2.455747 7.228166 10.618608 6.066198 6.858806 37 H 4.426735 8.696153 11.380232 6.595141 7.263212 38 H 6.773533 10.779025 12.710742 8.004146 8.764405 39 H 7.115362 9.744912 9.815427 5.826508 7.441309 40 H 4.916517 7.368709 8.018552 3.656899 5.604322 41 H 6.572243 4.508146 2.587115 2.252314 3.767846 42 H 8.857807 4.504476 2.586066 5.983576 6.127059 43 H 7.341083 2.553451 4.504707 5.758010 5.456310 44 H 4.191890 2.293604 6.120265 3.357225 2.075653 45 H 3.519919 3.815279 6.768402 2.735749 2.038706 46 H 4.202141 4.644595 5.474422 2.605809 5.162357 47 H 3.441690 4.395137 6.574595 3.930889 5.958358 48 H 4.593724 3.481193 4.884420 3.352664 5.268232 6 7 8 9 10 6 N 0.000000 7 N 2.257686 0.000000 8 N 4.406104 6.398304 0.000000 9 N 9.121196 11.184018 7.630362 0.000000 10 C 1.317236 1.358423 5.693439 9.865386 0.000000 11 C 2.201812 1.316909 5.648152 11.285308 2.085390 12 C 2.432751 3.601224 3.367206 10.032767 3.470690 13 C 3.305956 4.409462 2.975138 10.017954 4.293971 14 C 4.604097 5.896105 2.478569 10.050183 5.722358 15 C 5.734389 6.926808 3.180088 10.370661 6.775278 16 C 4.694491 6.421878 1.299501 8.886842 5.964438 17 C 6.013536 8.036867 2.302598 7.750867 7.326343 18 C 5.212313 7.343183 1.381414 6.859028 6.510449 19 C 8.191645 10.316037 6.490321 1.156906 9.022456 20 C 5.585699 7.822169 2.466972 5.385397 6.794696 21 C 6.483438 8.736022 3.729450 4.826117 7.647398 22 C 7.202713 9.446515 4.874316 3.504905 8.253632 23 C 7.133800 9.329214 5.087710 2.591594 8.087840 24 C 6.323547 8.474382 4.253311 3.507853 7.280009 25 C 5.497732 7.681949 2.874766 4.829460 6.592676 26 C 4.055294 4.388758 4.436037 11.362356 4.686211 27 C 4.435881 4.483630 5.202312 11.549551 4.812383 28 C 5.526221 5.073587 6.548344 12.867945 5.673289 29 C 6.216932 5.551798 7.214498 13.945119 6.354894 30 C 5.952410 5.471445 6.687822 13.800325 6.259578 31 C 4.938724 4.910711 5.360875 12.572814 5.474695 32 H 2.097368 2.149945 6.306533 9.548108 1.080731 33 H 3.230640 2.143574 6.153205 12.238870 3.144714 34 H 3.183810 4.948969 1.961087 8.168542 4.306404 35 H 5.088024 6.147856 3.317766 10.941515 6.150217 36 H 6.884352 8.930765 3.344351 7.699992 8.181763 37 H 6.846815 9.059120 4.065035 5.629886 8.038273 38 H 8.027980 10.252871 5.831527 3.483716 9.046474 39 H 6.589027 8.619720 4.893877 3.489309 7.422106 40 H 5.098386 7.173032 2.528154 5.643598 6.170556 41 H 4.220467 4.524593 4.955748 10.755064 4.599196 42 H 7.165032 6.279445 8.287463 14.949035 7.182835 43 H 6.744730 6.150866 7.440479 14.702688 7.029834 44 H 3.259593 3.965262 4.086763 10.966314 4.120291 45 H 2.507223 4.178439 2.754748 9.210299 3.736078 46 H 5.621633 6.933545 3.006009 9.654119 6.640612 47 H 6.627428 7.918518 3.469605 10.538476 7.732188 48 H 6.095372 6.952965 4.187966 11.337870 6.996996 11 12 13 14 15 11 C 0.000000 12 C 2.529009 0.000000 13 C 3.380548 1.552119 0.000000 14 C 4.801613 2.546729 1.563636 0.000000 15 C 5.891923 3.919463 2.561060 1.535064 0.000000 16 C 5.455947 2.975737 2.527309 1.506667 2.481817 17 C 7.228937 4.805396 4.827468 3.916483 4.667689 18 C 6.668056 4.391076 4.281336 3.673942 4.351561 19 C 10.330852 8.961206 8.939162 8.924379 9.274446 20 C 7.366399 5.365317 5.294064 4.938712 5.487963 21 C 8.345042 6.398314 6.530594 6.145006 6.774821 22 C 9.214866 7.475072 7.596684 7.342328 7.890520 23 C 9.213678 7.668144 7.634411 7.542049 7.939595 24 C 8.334874 6.830540 6.609550 6.601380 6.880397 25 C 7.368497 5.636803 5.356610 5.241278 5.570514 26 C 3.313414 2.514669 1.525461 2.537065 3.000439 27 C 3.711406 3.579619 2.535142 3.621894 3.666173 28 C 4.379560 4.715269 3.805673 4.765418 4.658577 29 C 4.705229 5.072324 4.346954 5.118511 5.099368 30 C 4.392149 4.384549 3.843953 4.416878 4.642233 31 C 3.702229 3.103890 2.557437 3.121639 3.620349 32 H 3.128336 4.456542 5.220876 6.623220 7.623511 33 H 1.080485 2.867002 3.580555 4.883050 5.917450 34 H 4.327205 2.644744 1.931341 2.507941 3.106997 35 H 4.933198 2.744556 2.164612 1.092171 2.154625 36 H 8.153133 5.766349 5.886783 4.952399 5.664619 37 H 8.588204 6.546514 6.816186 6.306775 7.048955 38 H 10.048790 8.333426 8.556059 8.272396 8.869245 39 H 8.582036 7.288948 6.953019 7.078262 7.222754 40 H 6.823674 5.153086 4.643311 4.617614 4.797408 41 H 3.980178 3.821865 2.729834 3.865838 3.819187 42 H 5.535959 6.119028 5.429711 6.168970 6.063340 43 H 5.047323 5.061089 4.689139 5.087523 5.353255 44 H 2.737355 1.090175 2.183722 2.824478 4.234333 45 H 3.301965 1.089542 2.177413 2.730634 4.176341 46 H 6.050639 4.215354 2.776959 2.167121 1.091032 47 H 6.849815 4.714546 3.512389 2.173219 1.092105 48 H 5.885119 4.246493 2.832586 2.175871 1.091269 16 17 18 19 20 16 C 0.000000 17 C 2.432362 0.000000 18 C 2.228235 1.363561 0.000000 19 C 7.739089 6.607804 5.702137 0.000000 20 C 3.597703 2.533578 1.473751 4.228497 0.000000 21 C 4.718309 3.028927 2.501461 3.717638 1.398539 22 C 5.973359 4.403664 3.772237 2.452563 2.418832 23 C 6.320785 5.198257 4.267466 1.434689 2.793810 24 C 5.540177 4.932828 3.762613 2.453793 2.418184 25 C 4.158445 3.753199 2.486504 3.719703 1.397677 26 C 3.869831 6.254661 5.768779 10.311306 6.778989 27 C 4.880537 7.249761 6.574962 10.562518 7.396911 28 C 6.130254 8.536150 7.923408 11.900582 8.774577 29 C 6.575692 8.987510 8.560616 12.938469 9.562137 30 C 5.867666 8.211822 7.964458 12.743737 9.100088 31 C 4.527959 6.853756 6.612009 11.496405 7.769511 32 H 6.743039 7.914683 7.011486 8.798957 7.081924 33 H 5.746307 7.657895 7.228149 11.255559 8.074506 34 H 2.474067 4.225243 3.211064 7.113356 3.810017 35 H 2.119774 4.262987 4.330791 9.802254 5.703118 36 H 3.490690 1.079139 2.203812 6.596833 2.931250 37 H 4.821420 2.744011 2.723840 4.582882 2.157282 38 H 6.860789 5.069335 4.645765 2.670531 3.401932 39 H 6.182271 5.870217 4.631735 2.672865 3.401051 40 H 3.778632 4.019595 2.684265 4.593200 2.146493 41 H 4.904351 7.156582 6.307530 9.810995 6.943428 42 H 7.639341 10.053055 9.636541 13.957758 10.632473 43 H 6.506130 8.763016 8.656762 13.628054 9.867242 44 H 3.399942 5.170214 5.022088 9.879267 6.135857 45 H 2.558907 3.943851 3.543011 8.124844 4.482473 46 H 2.770018 4.799609 4.202578 8.594976 5.103764 47 H 2.686023 4.466794 4.388763 9.433793 5.580272 48 H 3.436649 5.700083 5.408198 10.257131 6.537363 21 22 23 24 25 21 C 0.000000 22 C 1.383555 0.000000 23 C 2.406152 1.397758 0.000000 24 C 2.781867 2.419229 1.396894 0.000000 25 C 2.408529 2.783168 2.406990 1.384569 0.000000 26 C 8.041982 9.084302 9.045198 7.945214 6.735526 27 C 8.719731 9.630612 9.394094 8.181427 7.095250 28 C 10.099931 11.012745 10.754709 9.521557 8.457622 29 C 10.849545 11.861411 11.730155 10.552644 9.408200 30 C 10.321055 11.431337 11.461666 10.378859 9.147465 31 C 8.966051 10.098554 10.187263 9.154971 7.893545 32 H 7.840430 8.277032 8.008223 7.258123 6.764374 33 H 9.082685 10.036164 10.089090 9.190690 8.144900 34 H 5.130011 6.017090 5.859818 4.746450 3.564723 35 H 6.797578 8.066559 8.396711 7.544011 6.170964 36 H 2.929348 4.245967 5.259935 5.268226 4.272655 37 H 1.084137 2.132386 3.384102 3.865765 3.395255 38 H 2.146014 1.083747 2.152930 3.400245 3.866882 39 H 3.865658 3.400442 2.152179 1.083803 2.146401 40 H 3.388755 3.865989 3.389633 2.141932 1.082839 41 H 8.285146 9.081756 8.713573 7.448328 6.463049 42 H 11.926664 12.928001 12.768753 11.571018 10.447701 43 H 11.040451 12.202888 12.317273 11.281500 10.017645 44 H 7.090378 8.244308 8.557773 7.787191 6.556812 45 H 5.413096 6.511440 6.812613 6.099839 4.914078 46 H 6.457797 7.445032 7.323503 6.167553 4.937419 47 H 6.776639 7.931891 8.084433 7.119454 5.807619 48 H 7.837787 8.941626 8.944153 7.835473 6.552963 26 27 28 29 30 26 C 0.000000 27 C 1.392324 0.000000 28 C 2.402730 1.383988 0.000000 29 C 2.821605 2.426563 1.383276 0.000000 30 C 2.441184 2.784590 2.378813 1.389051 0.000000 31 C 1.392552 2.375046 2.714941 2.388904 1.381972 32 H 5.660961 5.655606 6.493294 7.262951 7.268058 33 H 3.139846 3.619203 4.026211 4.049328 3.616016 34 H 3.201570 3.615063 4.998153 5.879746 5.637752 35 H 2.758594 4.033941 4.985751 5.040461 4.088409 36 H 7.308475 8.324934 9.605851 10.026541 9.206597 37 H 8.336955 9.154682 10.520000 11.155180 10.502692 38 H 10.059315 10.651028 12.034713 12.853193 12.376735 39 H 8.172707 8.225803 9.514471 10.638619 10.605725 40 H 5.921566 6.165396 7.506132 8.506703 8.338281 41 H 2.144581 1.081319 2.145053 3.400520 3.865803 42 H 3.904425 3.400069 2.142508 1.083118 2.163999 43 H 3.406433 3.867370 3.377242 2.164424 1.083419 44 H 2.726189 3.969247 4.899198 4.952639 4.021294 45 H 3.460107 4.490115 5.708654 6.124927 5.416847 46 H 3.319103 3.651002 4.733977 5.440660 5.223981 47 H 4.011069 4.727897 5.640809 5.965565 5.414601 48 H 2.674106 3.196386 3.933253 4.245562 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516257 0.000000 33 H 3.128379 4.158440 0.000000 34 H 4.437046 4.935435 4.911802 0.000000 35 H 2.821955 7.124921 4.814581 3.506055 0.000000 36 H 7.851595 8.718959 8.589158 5.264430 5.207409 37 H 9.126576 8.297731 9.262685 5.656951 6.805965 38 H 11.028927 9.025763 10.874988 7.038655 8.933988 39 H 9.456633 7.312383 9.460255 5.028877 8.083727 40 H 7.142226 6.412965 7.558492 2.781858 5.630739 41 H 3.363012 5.301172 4.160066 3.176009 4.518431 42 H 3.383924 8.049050 4.813678 6.931920 6.047358 43 H 2.131751 8.058351 4.139844 6.556119 4.555987 44 H 2.785604 5.155690 2.705545 3.635964 2.578434 45 H 4.092623 4.583739 3.796938 2.550807 3.021651 46 H 4.245056 7.382469 6.227173 2.679687 3.059482 47 H 4.435619 8.574729 6.848916 3.915879 2.519447 48 H 3.077779 7.890895 5.746815 3.777870 2.474235 36 37 38 39 40 36 H 0.000000 37 H 2.318364 0.000000 38 H 4.710428 2.458450 0.000000 39 H 6.279938 4.949518 4.293842 0.000000 40 H 4.740598 4.289761 4.949712 2.472879 0.000000 41 H 8.232508 8.831516 10.124381 7.390018 5.487613 42 H 11.087986 12.237602 13.924856 11.616406 9.526109 43 H 9.708289 11.137811 13.116202 11.561629 9.251235 44 H 6.066038 7.098138 9.049153 8.302475 6.117194 45 H 4.852356 5.510007 7.327437 6.672528 4.605032 46 H 5.808048 6.890404 8.470623 6.393089 4.055325 47 H 5.354542 6.961483 8.862450 7.537295 5.147361 48 H 6.693486 8.112279 9.930166 8.103001 5.716072 41 42 43 44 45 41 H 0.000000 42 H 4.282115 0.000000 43 H 4.948673 2.527151 0.000000 44 H 4.458739 5.951214 4.496301 0.000000 45 H 4.572949 7.182454 6.060090 1.771707 0.000000 46 H 3.491944 6.395784 6.057820 4.763930 4.401359 47 H 4.896176 6.880270 5.993634 4.925739 4.822350 48 H 3.557768 5.141854 4.557493 4.424744 4.739457 46 47 48 46 H 0.000000 47 H 1.774067 0.000000 48 H 1.771330 1.768989 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308807 0.0724166 0.0653944 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5177885759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000200 0.000033 -0.000010 Rot= 1.000000 -0.000000 0.000002 -0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 124. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2421 2213. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2790 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649575 A.U. after 6 cycles NFock= 6 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 0.000003269 0.000015700 0.000007069 2 9 0.000002828 0.000001588 -0.000004876 3 9 0.000007277 -0.000000823 -0.000003679 4 8 0.000002640 -0.000001483 -0.000014385 5 7 -0.000012077 0.000017447 -0.000006868 6 7 0.000008520 0.000003317 0.000000019 7 7 0.000005004 0.000003336 -0.000001949 8 7 -0.000006878 0.000004708 0.000005762 9 7 -0.000009999 -0.000013449 0.000002631 10 6 -0.000000151 -0.000007103 0.000010001 11 6 -0.000000517 -0.000010184 0.000004050 12 6 -0.000003664 -0.000017116 -0.000001249 13 6 -0.000003787 0.000018182 -0.000005219 14 6 -0.000008328 -0.000012770 -0.000002385 15 6 0.000008230 0.000004482 0.000001985 16 6 0.000009976 -0.000014128 -0.000008513 17 6 -0.000004034 -0.000013776 -0.000009865 18 6 0.000003414 0.000006341 0.000007187 19 6 0.000022354 0.000023825 -0.000002714 20 6 0.000001953 -0.000000275 0.000002728 21 6 -0.000001220 0.000001732 -0.000010309 22 6 0.000009214 -0.000006503 -0.000000663 23 6 -0.000017232 -0.000007850 0.000002585 24 6 0.000002827 -0.000004278 0.000004701 25 6 -0.000007649 0.000005132 0.000002820 26 6 -0.000000818 -0.000005009 0.000005812 27 6 0.000001433 0.000002294 -0.000002039 28 6 -0.000007160 0.000000839 0.000012317 29 6 0.000000917 0.000001011 -0.000001824 30 6 0.000001889 0.000000502 -0.000003687 31 6 -0.000003742 -0.000000994 0.000010533 32 1 0.000000706 0.000002238 0.000000093 33 1 -0.000003011 0.000001437 0.000001845 34 1 -0.000002756 0.000002254 0.000004620 35 1 0.000002009 -0.000001360 -0.000000054 36 1 0.000000040 -0.000002543 -0.000001438 37 1 -0.000000796 -0.000001140 -0.000000864 38 1 0.000000241 -0.000001188 -0.000001963 39 1 -0.000002252 0.000000486 0.000001827 40 1 -0.000001190 0.000000839 -0.000000843 41 1 0.000002168 -0.000001049 -0.000000724 42 1 -0.000000029 0.000000804 0.000000477 43 1 0.000001085 0.000000081 -0.000000768 44 1 0.000000226 0.000002258 -0.000002154 45 1 0.000003431 0.000003048 0.000001255 46 1 -0.000002070 -0.000000787 -0.000002025 47 1 -0.000002846 -0.000001598 -0.000000508 48 1 0.000000556 0.000001526 0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023825 RMS 0.000006510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027751 RMS 0.000003680 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= -2.03D-08 DEPred=-4.05D-08 R= 5.02D-01 Trust test= 5.02D-01 RLast= 1.59D-03 DXMaxT set to 1.26D-01 ITU= 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00201 0.00290 0.00323 0.00787 0.00978 Eigenvalues --- 0.01090 0.01116 0.01289 0.01604 0.01643 Eigenvalues --- 0.01810 0.01877 0.01989 0.02113 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02220 Eigenvalues --- 0.02223 0.02237 0.02240 0.02244 0.02263 Eigenvalues --- 0.02268 0.02273 0.02280 0.02298 0.02302 Eigenvalues --- 0.02383 0.02474 0.02528 0.02562 0.03129 Eigenvalues --- 0.03525 0.04405 0.04616 0.05087 0.05440 Eigenvalues --- 0.05495 0.05619 0.05841 0.06087 0.06260 Eigenvalues --- 0.07010 0.08079 0.08257 0.09609 0.12768 Eigenvalues --- 0.14971 0.15729 0.15968 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16007 0.16024 0.16123 0.16466 0.17107 Eigenvalues --- 0.18762 0.19064 0.20456 0.22028 0.22210 Eigenvalues --- 0.22373 0.22879 0.23188 0.23548 0.23665 Eigenvalues --- 0.23933 0.24396 0.24703 0.24782 0.24979 Eigenvalues --- 0.24994 0.25018 0.25160 0.25658 0.25865 Eigenvalues --- 0.26690 0.27836 0.28943 0.29484 0.30517 Eigenvalues --- 0.30731 0.32332 0.33085 0.34548 0.34605 Eigenvalues --- 0.34700 0.34737 0.34953 0.35056 0.35352 Eigenvalues --- 0.35459 0.35532 0.35549 0.35576 0.35616 Eigenvalues --- 0.35654 0.35821 0.35932 0.36089 0.36175 Eigenvalues --- 0.38516 0.39518 0.40377 0.42177 0.42784 Eigenvalues --- 0.43405 0.43557 0.44904 0.46087 0.46741 Eigenvalues --- 0.47028 0.47080 0.47236 0.47386 0.47645 Eigenvalues --- 0.48137 0.48554 0.49226 0.50686 0.52346 Eigenvalues --- 0.52581 0.53106 0.53965 0.56037 0.60218 Eigenvalues --- 0.64359 0.65132 1.29769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.33732452D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.79771 0.25847 0.00269 -0.04865 -0.06981 RFO-DIIS coefs: 0.03770 0.00727 0.00088 0.00286 0.01088 Iteration 1 RMS(Cart)= 0.00019039 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28201 0.00000 0.00002 -0.00000 0.00002 3.28203 R2 3.24923 -0.00000 -0.00000 -0.00000 -0.00001 3.24923 R3 2.56707 -0.00000 -0.00000 -0.00001 -0.00001 2.56706 R4 2.53855 0.00001 -0.00001 0.00002 0.00001 2.53856 R5 2.65394 -0.00000 -0.00001 0.00002 0.00001 2.65395 R6 1.84276 0.00000 -0.00002 0.00002 0.00000 1.84276 R7 2.55495 0.00001 0.00001 0.00001 0.00001 2.55496 R8 2.54276 -0.00001 0.00000 -0.00001 -0.00001 2.54275 R9 2.73331 0.00001 0.00001 0.00000 0.00001 2.73332 R10 2.48921 -0.00000 -0.00000 -0.00001 -0.00001 2.48921 R11 2.56705 0.00000 0.00000 0.00001 0.00001 2.56706 R12 2.48860 0.00001 0.00000 0.00000 0.00001 2.48860 R13 2.45570 -0.00000 -0.00001 0.00000 -0.00000 2.45570 R14 2.61050 0.00000 0.00000 -0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93308 -0.00000 0.00001 -0.00002 -0.00001 2.93307 R19 2.06013 0.00000 -0.00001 0.00001 -0.00000 2.06013 R20 2.05894 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95484 0.00001 -0.00001 0.00004 0.00002 2.95487 R22 2.88270 -0.00001 0.00002 -0.00005 -0.00003 2.88267 R23 2.90085 -0.00000 0.00000 -0.00001 -0.00001 2.90084 R24 2.84719 0.00000 -0.00001 0.00001 0.00000 2.84719 R25 2.06390 -0.00000 -0.00001 0.00000 -0.00000 2.06390 R26 2.06175 -0.00000 0.00000 -0.00000 -0.00000 2.06175 R27 2.06378 0.00000 -0.00001 0.00001 0.00001 2.06378 R28 2.06220 -0.00000 0.00000 -0.00001 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57675 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 -0.00000 0.00001 0.00000 2.78499 R32 2.71117 0.00000 -0.00001 0.00001 0.00000 2.71117 R33 2.64286 -0.00001 0.00001 -0.00002 -0.00001 2.64285 R34 2.64123 -0.00001 0.00001 -0.00002 -0.00001 2.64122 R35 2.61454 0.00001 -0.00001 0.00002 0.00001 2.61455 R36 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64138 -0.00001 0.00001 -0.00002 -0.00001 2.64137 R38 2.04799 -0.00000 0.00000 -0.00001 -0.00000 2.04798 R39 2.63975 -0.00000 0.00001 -0.00001 -0.00000 2.63974 R40 2.61646 0.00000 -0.00001 0.00002 0.00001 2.61647 R41 2.04809 -0.00000 0.00000 -0.00001 -0.00001 2.04808 R42 2.04627 0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63111 0.00000 0.00000 -0.00000 0.00000 2.63111 R44 2.63154 0.00000 0.00000 -0.00001 -0.00001 2.63154 R45 2.61536 -0.00001 0.00000 -0.00002 -0.00001 2.61535 R46 2.04340 0.00000 -0.00000 0.00001 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 0.00000 2.61402 R48 2.62493 -0.00000 -0.00001 0.00000 -0.00000 2.62492 R49 2.04680 -0.00000 0.00000 -0.00000 0.00000 2.04680 R50 2.61155 0.00001 -0.00000 0.00001 0.00001 2.61156 R51 2.04737 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00001 -0.00001 1.56135 A2 1.86980 -0.00001 -0.00002 0.00002 -0.00001 1.86980 A3 1.90965 -0.00000 -0.00001 0.00001 -0.00001 1.90964 A4 2.10704 -0.00000 -0.00001 -0.00002 -0.00003 2.10700 A5 2.26598 0.00001 0.00002 0.00001 0.00004 2.26602 A6 1.78968 0.00000 0.00002 -0.00002 0.00001 1.78969 A7 1.78750 0.00000 0.00002 -0.00002 -0.00000 1.78750 A8 1.96171 0.00000 -0.00002 0.00002 0.00001 1.96172 A9 2.00845 -0.00000 -0.00002 0.00002 -0.00000 2.00845 A10 2.12397 0.00000 0.00001 -0.00000 0.00001 2.12398 A11 2.15074 -0.00000 0.00001 -0.00002 -0.00001 2.15074 A12 1.92949 0.00000 -0.00000 0.00001 0.00001 1.92949 A13 2.14563 -0.00000 -0.00001 -0.00001 -0.00002 2.14561 A14 2.20805 0.00000 0.00001 0.00000 0.00001 2.20806 A15 1.96770 0.00000 -0.00000 -0.00001 -0.00001 1.96769 A16 1.90276 -0.00000 0.00004 -0.00005 -0.00001 1.90275 A17 1.85282 -0.00001 0.00000 -0.00002 -0.00002 1.85279 A18 1.92415 -0.00000 0.00000 -0.00000 0.00000 1.92415 A19 1.91614 0.00000 -0.00002 0.00005 0.00003 1.91618 A20 1.89794 0.00000 -0.00002 0.00003 0.00001 1.89795 A21 1.91852 0.00000 -0.00001 0.00002 0.00001 1.91853 A22 1.92446 -0.00000 -0.00007 0.00005 -0.00001 1.92445 A23 1.86684 -0.00001 0.00003 -0.00006 -0.00003 1.86681 A24 1.91366 0.00000 -0.00001 0.00002 0.00002 1.91367 A25 1.91265 0.00000 0.00002 -0.00002 -0.00000 1.91264 A26 1.92725 0.00000 0.00003 -0.00002 0.00002 1.92727 A27 1.94565 -0.00000 -0.00002 0.00002 0.00000 1.94565 A28 1.93362 0.00000 -0.00007 0.00008 0.00000 1.93362 A29 1.88258 -0.00000 0.00004 -0.00004 0.00000 1.88258 A30 1.90858 0.00000 0.00002 0.00000 0.00002 1.90861 A31 1.90288 0.00000 0.00001 -0.00002 -0.00001 1.90287 A32 1.88929 -0.00000 0.00001 -0.00003 -0.00002 1.88927 A33 1.92114 0.00000 -0.00001 0.00004 0.00003 1.92117 A34 1.92845 -0.00000 -0.00001 -0.00000 -0.00001 1.92844 A35 1.93299 -0.00000 0.00001 -0.00003 -0.00003 1.93297 A36 1.89728 -0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 -0.00000 0.00000 0.00000 0.00001 1.89405 A38 1.88902 0.00000 -0.00000 -0.00001 -0.00001 1.88901 A39 1.98294 -0.00000 0.00001 -0.00001 -0.00000 1.98294 A40 2.13728 -0.00001 -0.00000 -0.00005 -0.00005 2.13723 A41 2.16262 0.00001 -0.00000 0.00006 0.00005 2.16268 A42 1.92842 0.00000 -0.00001 0.00002 0.00001 1.92843 A43 2.11136 0.00000 0.00001 -0.00001 0.00000 2.11136 A44 2.24315 -0.00000 0.00000 -0.00001 -0.00001 2.24314 A45 1.99027 -0.00000 0.00002 -0.00003 -0.00001 1.99026 A46 2.08586 0.00000 -0.00001 0.00002 0.00001 2.08587 A47 2.20695 0.00000 -0.00001 0.00001 0.00000 2.20696 A48 2.11365 0.00000 -0.00000 0.00001 0.00001 2.11366 A49 2.09367 -0.00000 -0.00001 0.00001 -0.00000 2.09367 A50 2.07585 -0.00000 0.00001 -0.00002 -0.00001 2.07585 A51 2.10807 0.00000 -0.00001 0.00001 0.00000 2.10808 A52 2.09683 -0.00000 0.00001 -0.00001 -0.00000 2.09683 A53 2.07812 -0.00000 -0.00000 0.00000 0.00000 2.07812 A54 2.09074 0.00000 -0.00001 0.00001 0.00000 2.09074 A55 2.10104 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-3.13546 -0.00000 0.00000 -0.00002 -0.00001 -3.13547 D99 3.13863 0.00000 -0.00001 0.00001 0.00001 3.13864 D100 0.00360 0.00000 -0.00000 0.00000 0.00000 0.00360 D101 -3.12471 0.00000 -0.00001 0.00004 0.00003 -3.12468 D102 0.01276 0.00000 -0.00001 0.00005 0.00004 0.01279 D103 -0.00087 -0.00000 0.00002 -0.00003 -0.00001 -0.00088 D104 3.13659 -0.00000 0.00003 -0.00003 -0.00000 3.13659 D105 -0.01438 0.00000 0.00004 -0.00007 -0.00003 -0.01441 D106 3.12379 -0.00000 0.00000 -0.00002 -0.00002 3.12377 D107 -3.13788 0.00000 0.00000 0.00000 0.00001 -3.13787 D108 0.00029 0.00000 -0.00003 0.00006 0.00002 0.00031 D109 -3.14081 -0.00000 -0.00001 0.00000 -0.00000 -3.14082 D110 0.00090 -0.00000 0.00000 -0.00002 -0.00001 0.00089 D111 0.00494 -0.00000 -0.00001 -0.00000 -0.00002 0.00492 D112 -3.13653 -0.00000 -0.00000 -0.00002 -0.00002 -3.13656 D113 3.14143 0.00000 -0.00001 0.00002 0.00001 3.14144 D114 -0.00104 0.00000 0.00000 -0.00000 0.00000 -0.00104 D115 -0.00028 0.00000 -0.00002 0.00004 0.00002 -0.00026 D116 3.14043 0.00000 -0.00001 0.00002 0.00001 3.14044 D117 -0.00031 -0.00000 0.00001 -0.00002 -0.00001 -0.00032 D118 -3.14104 -0.00000 0.00001 -0.00002 -0.00002 -3.14105 D119 -3.14102 0.00000 -0.00000 0.00001 0.00000 -3.14101 D120 0.00144 -0.00000 -0.00001 0.00001 -0.00000 0.00144 D121 3.13852 -0.00000 -0.00002 0.00002 0.00000 3.13852 D122 0.00031 -0.00000 0.00002 -0.00003 -0.00001 0.00029 D123 -0.00392 -0.00000 -0.00002 0.00002 0.00001 -0.00391 D124 3.14105 -0.00000 0.00002 -0.00003 -0.00001 3.14105 Item Value Threshold Converged? Maximum Force 0.000028 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000985 0.000006 NO RMS Displacement 0.000190 0.000004 NO Predicted change in Energy=-1.662134D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972964 7.928121 6.664809 2 9 0 -2.016115 10.804480 2.820347 3 9 0 2.344786 9.414279 -0.075932 4 8 0 1.087874 8.427441 4.442907 5 7 0 1.127875 11.183955 5.098801 6 7 0 2.113312 10.903906 5.981108 7 7 0 2.743521 12.571709 4.596041 8 7 0 -0.486044 7.382791 6.488523 9 7 0 3.759949 4.253220 12.002185 10 6 0 3.054894 11.759286 5.639278 11 6 0 1.526549 12.177340 4.283451 12 6 0 -0.105659 10.428665 5.104448 13 6 0 -0.056775 9.192841 4.166677 14 6 0 -1.345864 8.330519 4.365789 15 6 0 -1.351008 7.105479 3.440774 16 6 0 -1.469459 7.876087 5.796965 17 6 0 -2.189814 7.236837 8.030531 18 6 0 -0.870085 7.019920 7.764903 19 6 0 2.981336 4.724846 11.288205 20 6 0 0.124252 6.439222 8.684703 21 6 0 -0.111492 6.383749 10.062109 22 6 0 0.818953 5.821135 10.917667 23 6 0 2.013398 5.307934 10.404213 24 6 0 2.263863 5.367020 9.031230 25 6 0 1.324771 5.928816 8.182975 26 6 0 0.055990 9.654891 2.717271 27 6 0 1.166502 9.314394 1.949549 28 6 0 1.262971 9.758414 0.642282 29 6 0 0.289425 10.541662 0.048829 30 6 0 -0.823553 10.889391 0.803694 31 6 0 -0.916848 10.443660 2.108485 32 1 0 3.998558 11.804645 6.164085 33 1 0 0.904057 12.576090 3.495448 34 1 0 0.953549 8.014634 5.316096 35 1 0 -2.208310 8.957948 4.130513 36 1 0 -2.739684 7.012871 8.931654 37 1 0 -1.023312 6.799728 10.475505 38 1 0 0.630697 5.783935 11.984288 39 1 0 3.191503 4.970667 8.634983 40 1 0 1.514267 5.970570 7.117664 41 1 0 1.950227 8.707168 2.381180 42 1 0 0.405499 10.868421 -0.977281 43 1 0 -1.620037 11.500005 0.395577 44 1 0 -0.926506 11.086764 4.818795 45 1 0 -0.258279 10.104999 6.133546 46 1 0 -0.459426 6.501169 3.614657 47 1 0 -2.233414 6.489532 3.626967 48 1 0 -1.363290 7.411852 2.393469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895803 0.000000 3 F 8.713479 5.416506 0.000000 4 O 4.655811 4.232937 4.793076 0.000000 5 N 5.465320 3.901285 5.602721 2.833754 0.000000 6 N 5.932364 5.201198 6.241818 3.090382 1.352027 7 N 7.649896 5.378691 5.652935 4.465374 2.188365 8 N 2.552103 5.244481 7.431864 2.784432 4.357168 9 N 9.344762 12.672334 13.210606 9.039181 10.130133 10 C 7.215581 5.879894 6.218274 4.049896 2.082432 11 C 6.631165 4.071349 5.225728 3.778835 1.345566 12 C 4.112042 3.001365 5.819793 2.422200 1.446410 13 C 4.042813 2.872106 4.880191 1.404408 2.497356 14 C 2.845149 2.993010 5.875739 2.436888 3.846920 15 C 3.701605 3.809186 5.599703 2.949577 5.052512 16 C 1.736775 4.211243 7.169757 2.945746 4.263281 17 C 1.719416 6.316982 9.540366 5.003182 5.931428 18 C 2.541089 6.331264 8.806080 4.104922 5.332835 19 C 8.190876 11.560324 12.310142 8.009527 9.135871 20 C 3.986168 7.617566 9.514749 4.782720 6.031454 21 C 4.702632 8.695606 10.862655 6.098409 7.015157 22 C 6.074934 9.921588 11.666108 6.984817 7.919247 23 C 6.761089 10.196274 11.260787 6.791546 7.966126 24 C 6.291545 9.298346 9.966305 5.639311 7.112749 25 C 4.977205 7.980689 9.022108 4.504149 6.096506 26 C 5.266816 2.371876 3.619180 2.355681 3.026327 27 C 6.425777 3.620455 2.345401 2.647584 3.662586 28 C 7.587091 4.073159 1.343348 4.030744 4.680917 29 C 7.825917 3.614678 2.347566 4.941191 5.159240 30 C 6.909542 2.344420 3.603896 4.791516 4.726815 31 C 5.596038 1.358427 4.058270 3.678801 3.697421 32 H 7.992514 6.953934 6.883794 4.779125 3.124244 33 H 6.832259 3.481633 4.982720 4.259431 2.135152 34 H 4.152591 4.778169 5.741821 0.975147 3.181541 35 H 2.840405 2.272257 6.215552 3.353186 4.125872 36 H 2.455745 7.228272 10.618625 6.066305 6.859061 37 H 4.426716 8.696271 11.380368 6.595362 7.263470 38 H 6.773533 10.779113 12.710877 8.004346 8.764550 39 H 7.115389 9.744877 9.815429 5.826495 7.440973 40 H 4.916536 7.368664 8.018523 3.656823 5.603971 41 H 6.572230 4.508154 2.587099 2.252247 3.767785 42 H 8.857817 4.504473 2.586076 5.983514 6.127002 43 H 7.341120 2.553457 4.504708 5.757978 5.456301 44 H 4.191990 2.293627 6.120205 3.357233 2.075652 45 H 3.520022 3.815304 6.768357 2.735798 2.038692 46 H 4.202082 4.644641 5.474510 2.605890 5.162431 47 H 3.441650 4.395068 6.574612 3.930930 5.958370 48 H 4.593684 3.481139 4.884412 3.352585 5.268158 6 7 8 9 10 6 N 0.000000 7 N 2.257685 0.000000 8 N 4.405947 6.398160 0.000000 9 N 9.121206 11.183977 7.630409 0.000000 10 C 1.317232 1.358429 5.693256 9.865328 0.000000 11 C 2.201809 1.316913 5.648059 11.285326 2.085395 12 C 2.432739 3.601241 3.367151 10.032837 3.470690 13 C 3.305931 4.409394 2.975151 10.018104 4.293911 14 C 4.604071 5.896082 2.478604 10.050285 5.722315 15 C 5.734357 6.926722 3.180226 10.370873 6.775198 16 C 4.694448 6.421860 1.299499 8.886879 5.964383 17 C 6.013686 8.037062 2.302591 7.750851 7.326499 18 C 5.212286 7.343173 1.381416 6.859038 6.510401 19 C 8.191430 10.315759 6.490328 1.156907 9.022147 20 C 5.585623 7.822091 2.466980 5.385405 6.794582 21 C 6.483528 8.736123 3.729463 4.826085 7.647472 22 C 7.202745 9.446542 4.874331 3.504853 8.253633 23 C 7.133635 9.329007 5.087718 2.591597 8.087599 24 C 6.323212 8.473990 4.253314 3.507905 7.279569 25 C 5.497412 7.681600 2.874763 4.829500 6.592276 26 C 4.055273 4.388670 4.436054 11.362525 4.686152 27 C 4.435816 4.483415 5.202334 11.549759 4.812236 28 C 5.526146 5.073349 6.548372 12.868156 5.673134 29 C 6.216890 5.551650 7.214532 13.945313 6.354805 30 C 5.952395 5.471390 6.687858 13.800487 6.259548 31 C 4.938715 4.910685 5.360900 12.572958 5.474679 32 H 2.097371 2.149945 6.306323 9.548003 1.080732 33 H 3.230635 2.143584 6.153148 12.238907 3.144722 34 H 3.183580 4.948678 1.961183 8.168715 4.306102 35 H 5.088012 6.147895 3.317760 10.941563 6.150218 36 H 6.884580 8.931055 3.344342 7.699939 8.182012 37 H 6.847064 9.059409 4.065052 5.629834 8.038536 38 H 8.028102 10.253004 5.831542 3.483623 9.046585 39 H 6.588540 8.619140 4.893872 3.489399 7.421472 40 H 5.097883 7.172495 2.528128 5.643662 6.169958 41 H 4.220395 4.524334 4.955770 10.755300 4.599013 42 H 7.164988 6.279287 8.287502 14.949238 7.182742 43 H 6.744730 6.150860 7.440523 14.702839 7.029837 44 H 3.259586 3.965322 4.086736 10.966369 4.120318 45 H 2.507176 4.178443 2.754688 9.210341 3.736051 46 H 5.621669 6.933501 3.006172 9.654378 6.640582 47 H 6.627421 7.918451 3.469829 10.538774 7.732134 48 H 6.095273 6.952794 4.188063 11.338075 6.996842 11 12 13 14 15 11 C 0.000000 12 C 2.529031 0.000000 13 C 3.380500 1.552116 0.000000 14 C 4.801621 2.546752 1.563648 0.000000 15 C 5.891877 3.919473 2.561065 1.535057 0.000000 16 C 5.455966 2.975767 2.527322 1.506668 2.481835 17 C 7.229144 4.805563 4.827543 3.916469 4.667625 18 C 6.668083 4.391118 4.281389 3.673964 4.351632 19 C 10.330665 8.961136 8.939198 8.924427 9.274632 20 C 7.366372 5.365327 5.294123 4.938751 5.488085 21 C 8.345163 6.398421 6.530705 6.145051 6.774907 22 C 9.214925 7.475143 7.596787 7.342380 7.890640 23 C 9.213549 7.668103 7.634460 7.542097 7.939766 24 C 8.334595 6.830410 6.609549 6.601424 6.880605 25 C 7.368246 5.636675 5.356601 5.241315 5.570709 26 C 3.313338 2.514651 1.525445 2.537078 3.000433 27 C 3.711225 3.579578 2.535121 3.621906 3.666185 28 C 4.379360 4.715221 3.805649 4.765439 4.658595 29 C 4.705098 5.072291 4.346935 5.118541 5.099379 30 C 4.392096 4.384532 3.843942 4.416917 4.642240 31 C 3.702204 3.103876 2.557426 3.121673 3.620351 32 H 3.128339 4.456539 5.220812 6.623161 7.623414 33 H 1.080485 2.867026 3.580520 4.883084 5.917423 34 H 4.326985 2.644667 1.931344 2.508020 3.107149 35 H 4.933259 2.744577 2.164621 1.092169 2.154610 36 H 8.153420 5.766563 5.886873 4.952378 5.664517 37 H 8.588482 6.546719 6.816340 6.306821 7.048993 38 H 10.048933 8.333543 8.556184 8.272449 8.869344 39 H 8.581609 7.288737 6.952972 7.078299 7.222993 40 H 6.823262 5.152845 4.643224 4.617632 4.797639 41 H 3.979979 3.821833 2.729824 3.865845 3.819202 42 H 5.535822 6.118994 5.429693 6.169004 6.063353 43 H 5.047312 5.061084 4.689135 5.087572 5.353266 44 H 2.737413 1.090175 2.183720 2.824528 4.234356 45 H 3.301978 1.089539 2.177432 2.730675 4.176386 46 H 6.050644 4.215430 2.777040 2.167139 1.091029 47 H 6.849778 4.714559 3.512396 2.173209 1.092108 48 H 5.884987 4.246434 2.832520 2.175844 1.091267 16 17 18 19 20 16 C 0.000000 17 C 2.432358 0.000000 18 C 2.228240 1.363560 0.000000 19 C 7.739097 6.607824 5.702146 0.000000 20 C 3.597711 2.533581 1.473753 4.228504 0.000000 21 C 4.718326 3.028943 2.501466 3.717641 1.398535 22 C 5.973378 4.403686 3.772248 2.452560 2.418837 23 C 6.320795 5.198272 4.267474 1.434691 2.793815 24 C 5.540179 4.932834 3.762618 2.453792 2.418188 25 C 4.158441 3.753194 2.486501 3.719705 1.397673 26 C 3.869839 6.254706 5.768819 10.311348 6.779043 27 C 4.880535 7.249789 6.575001 10.562579 7.396971 28 C 6.130260 8.536176 7.923447 11.900642 8.774636 29 C 6.575715 8.987550 8.560662 12.938521 9.562197 30 C 5.867704 8.211881 7.964509 12.743774 9.100145 31 C 4.527990 6.853815 6.612053 11.496432 7.769559 32 H 6.742963 7.914824 7.011412 8.798574 7.081774 33 H 5.746354 7.658109 7.228198 11.255407 8.074503 34 H 2.474146 4.225382 3.211192 7.113418 3.810140 35 H 2.119761 4.262946 4.330772 9.802252 5.703110 36 H 3.490685 1.079138 2.203805 6.596853 2.931243 37 H 4.821445 2.744028 2.723844 4.582884 2.157276 38 H 6.860810 5.069359 4.645773 2.670526 3.401933 39 H 6.182263 5.870218 4.631735 2.672861 3.401052 40 H 3.778606 4.019574 2.684249 4.593206 2.146483 41 H 4.904339 7.156604 6.307570 9.811074 6.943498 42 H 7.639367 10.053095 9.636589 13.957815 10.632536 43 H 6.506185 8.763091 8.656821 13.628088 9.867303 44 H 3.400008 5.170409 5.022146 9.879195 6.135876 45 H 2.558963 3.944076 3.543070 8.124757 4.482483 46 H 2.770025 4.799520 4.202652 8.595203 5.103908 47 H 2.686086 4.466737 4.388906 9.434104 5.580485 48 H 3.436652 5.700021 5.408250 10.257296 6.537462 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.406153 1.397752 0.000000 24 C 2.781863 2.419222 1.396892 0.000000 25 C 2.408518 2.783162 2.406990 1.384574 0.000000 26 C 8.042080 9.084398 9.045250 7.945225 6.735529 27 C 8.719838 9.630721 9.394163 8.181452 7.095265 28 C 10.100032 11.012850 10.754776 9.521584 8.457641 29 C 10.849643 11.861510 11.730217 10.552670 9.408221 30 C 10.321148 11.431426 11.461716 10.378876 9.147480 31 C 8.966137 10.098635 10.187303 9.154976 7.893548 32 H 7.840486 8.277006 8.007921 7.257596 6.763906 33 H 9.082811 10.036234 10.088992 9.190464 8.144701 34 H 5.130179 6.017238 5.859901 4.746473 3.564750 35 H 6.797572 8.066559 8.396710 7.544012 6.170960 36 H 2.929355 4.245984 5.259946 5.268228 4.272644 37 H 1.084136 2.132391 3.384101 3.865760 3.395243 38 H 2.146018 1.083745 2.152922 3.400236 3.866873 39 H 3.865651 3.400432 2.152174 1.083800 2.146403 40 H 3.388741 3.865982 3.389635 2.141939 1.082839 41 H 8.285266 9.081882 8.713658 7.448363 6.463069 42 H 11.926763 12.928102 12.768819 11.571050 10.447729 43 H 11.040544 12.202976 12.317321 11.281519 10.017665 44 H 7.090482 8.244374 8.557733 7.787074 6.556705 45 H 5.413211 6.511508 6.812558 6.099690 4.913931 46 H 6.457901 7.445177 7.323711 6.167808 4.937659 47 H 6.776784 7.932088 8.084718 7.119803 5.807951 48 H 7.837859 8.941729 8.944301 7.835652 6.553125 26 27 28 29 30 26 C 0.000000 27 C 1.392326 0.000000 28 C 2.402728 1.383983 0.000000 29 C 2.821602 2.426559 1.383277 0.000000 30 C 2.441181 2.784586 2.378812 1.389049 0.000000 31 C 1.392549 2.375047 2.714945 2.388908 1.381977 32 H 5.660901 5.655458 6.493135 7.262861 7.268028 33 H 3.139774 3.619025 4.026000 4.049180 3.615955 34 H 3.201553 3.615019 4.998104 5.879714 5.637738 35 H 2.758629 4.033982 4.985809 5.040533 4.088490 36 H 7.308530 8.324967 9.605880 10.026587 9.206666 37 H 8.337088 9.154821 10.520132 11.155309 10.502818 38 H 10.059432 10.651160 12.034839 12.853311 12.376841 39 H 8.172680 8.225790 9.514464 10.638613 10.605709 40 H 5.921507 6.165347 7.506096 8.506677 8.338251 41 H 2.144591 1.081321 2.145042 3.400514 3.865802 42 H 3.904424 3.400067 2.142511 1.083118 2.163997 43 H 3.406432 3.867366 3.377238 2.164417 1.083418 44 H 2.726162 3.969200 4.899141 4.952596 4.021268 45 H 3.460101 4.490088 5.708617 6.124903 5.416838 46 H 3.319174 3.651090 4.734058 5.440725 5.224040 47 H 4.011037 4.727896 5.640801 5.965530 5.414549 48 H 2.674028 3.196338 3.933224 4.245528 3.861603 31 32 33 34 35 31 C 0.000000 32 H 6.516240 0.000000 33 H 3.128358 4.158447 0.000000 34 H 4.437040 4.935114 4.911628 0.000000 35 H 2.822022 7.124907 4.814674 3.506109 0.000000 36 H 7.851667 8.719199 8.589446 5.264575 5.207364 37 H 9.126697 8.297994 9.262953 5.657162 6.805958 38 H 11.029026 9.025863 10.875132 7.038823 8.933985 39 H 9.456605 7.311630 9.459898 5.028835 8.083726 40 H 7.142180 6.412289 7.558154 2.781771 5.630726 41 H 3.363018 5.300981 4.159883 3.175957 4.518461 42 H 3.383929 8.048955 4.813523 6.931886 6.047434 43 H 2.131758 8.058355 4.139832 6.556116 4.556080 44 H 2.785580 5.155716 2.705606 3.635917 2.578490 45 H 4.092618 4.583709 3.796956 2.550760 3.021670 46 H 4.245118 7.382416 6.227196 2.679919 3.059487 47 H 4.435568 8.574664 6.848884 3.916098 2.519378 48 H 3.077724 7.890728 5.746701 3.777941 2.474225 36 37 38 39 40 36 H 0.000000 37 H 2.318370 0.000000 38 H 4.710448 2.458456 0.000000 39 H 6.279935 4.949509 4.293830 0.000000 40 H 4.740575 4.289744 4.949703 2.472889 0.000000 41 H 8.232534 8.831668 10.124531 7.390010 5.487559 42 H 11.088030 12.237731 13.924976 11.616407 9.526092 43 H 9.708377 11.137937 13.116306 11.561616 9.251214 44 H 6.066285 7.098339 9.049262 8.302284 6.116993 45 H 4.852631 5.510236 7.327554 6.672297 4.604771 46 H 5.807914 6.890453 8.470744 6.393386 4.055620 47 H 5.354427 6.961540 8.862607 7.537699 5.147757 48 H 6.693393 8.112311 9.930252 8.103210 5.716262 41 42 43 44 45 41 H 0.000000 42 H 4.282109 0.000000 43 H 4.948671 2.527140 0.000000 44 H 4.458704 5.951169 4.496289 0.000000 45 H 4.572930 7.182428 6.060092 1.771711 0.000000 46 H 3.492038 6.395848 6.057876 4.764010 4.401461 47 H 4.896198 6.880234 5.993576 4.925749 4.822417 48 H 3.557722 5.141831 4.557465 4.424699 4.739438 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771331 1.768985 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308871 0.0724170 0.0653930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5188056632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000044 -0.000058 0.000090 Rot= 1.000000 0.000003 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1285 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2968 2759. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 5 cycles NFock= 5 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 0.000001336 -0.000004331 0.000000157 2 9 0.000001331 0.000001591 -0.000002139 3 9 0.000003006 0.000000474 -0.000001536 4 8 -0.000000309 -0.000001996 -0.000003846 5 7 -0.000006514 0.000008137 -0.000000431 6 7 0.000005685 0.000001340 0.000000103 7 7 0.000001005 0.000001206 0.000000554 8 7 -0.000005173 -0.000001659 -0.000001398 9 7 -0.000002292 0.000002598 -0.000001911 10 6 -0.000000740 -0.000002671 0.000004040 11 6 -0.000000146 -0.000005645 0.000003164 12 6 -0.000000589 -0.000009062 -0.000002408 13 6 -0.000003530 0.000008858 -0.000001448 14 6 0.000002768 -0.000004506 0.000001701 15 6 0.000002448 0.000002935 0.000002190 16 6 0.000008175 0.000001001 -0.000001029 17 6 -0.000001064 0.000002501 0.000000564 18 6 -0.000000203 -0.000002199 0.000001647 19 6 0.000003846 -0.000005675 0.000004183 20 6 0.000000760 -0.000000668 0.000000676 21 6 -0.000000183 -0.000000933 -0.000005435 22 6 0.000003142 -0.000001524 -0.000002409 23 6 -0.000003615 0.000002577 -0.000000572 24 6 -0.000001315 0.000000787 0.000001269 25 6 -0.000002741 0.000001408 0.000001790 26 6 0.000000563 -0.000001725 0.000001432 27 6 0.000002668 -0.000000079 -0.000001655 28 6 -0.000004881 0.000000374 0.000006083 29 6 0.000002997 0.000001900 -0.000001955 30 6 0.000001548 -0.000000139 -0.000000950 31 6 -0.000003019 -0.000001459 0.000003115 32 1 0.000000097 0.000001658 0.000000438 33 1 -0.000000928 0.000001558 0.000000285 34 1 -0.000003215 0.000002481 0.000000206 35 1 0.000000756 0.000000402 -0.000001573 36 1 -0.000000203 -0.000000530 -0.000000083 37 1 -0.000001203 -0.000000699 0.000000056 38 1 -0.000000256 -0.000000754 -0.000000244 39 1 -0.000000308 0.000000079 0.000000625 40 1 -0.000000178 -0.000000031 -0.000000794 41 1 0.000000356 0.000000799 -0.000000349 42 1 0.000000083 0.000000557 0.000000776 43 1 0.000000112 0.000000193 -0.000000419 44 1 -0.000001433 0.000001307 -0.000001953 45 1 0.000001428 0.000000749 0.000001417 46 1 -0.000000154 0.000000218 -0.000000837 47 1 -0.000000885 -0.000001513 -0.000000480 48 1 0.000000968 0.000000111 -0.000000614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009062 RMS 0.000002571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007409 RMS 0.000001517 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= -1.60D-08 DEPred=-1.66D-08 R= 9.64D-01 Trust test= 9.64D-01 RLast= 9.46D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00254 0.00273 0.00337 0.00778 0.00980 Eigenvalues --- 0.01059 0.01117 0.01287 0.01544 0.01638 Eigenvalues --- 0.01811 0.01880 0.01992 0.02102 0.02124 Eigenvalues --- 0.02176 0.02183 0.02212 0.02213 0.02216 Eigenvalues --- 0.02223 0.02237 0.02242 0.02249 0.02263 Eigenvalues --- 0.02270 0.02273 0.02292 0.02298 0.02304 Eigenvalues --- 0.02383 0.02469 0.02516 0.02560 0.03196 Eigenvalues --- 0.04331 0.04410 0.04606 0.05095 0.05433 Eigenvalues --- 0.05514 0.05616 0.05829 0.05999 0.06531 Eigenvalues --- 0.07010 0.08133 0.08259 0.09566 0.12692 Eigenvalues --- 0.15077 0.15697 0.15970 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16004 Eigenvalues --- 0.16013 0.16024 0.16086 0.16712 0.17090 Eigenvalues --- 0.18706 0.19099 0.20424 0.22024 0.22327 Eigenvalues --- 0.22331 0.22964 0.23110 0.23500 0.23596 Eigenvalues --- 0.24026 0.24394 0.24743 0.24804 0.24991 Eigenvalues --- 0.24995 0.25050 0.25179 0.25859 0.25907 Eigenvalues --- 0.26551 0.27812 0.28860 0.29523 0.30415 Eigenvalues --- 0.30768 0.32376 0.33205 0.34524 0.34657 Eigenvalues --- 0.34703 0.34732 0.34978 0.35044 0.35432 Eigenvalues --- 0.35491 0.35529 0.35534 0.35579 0.35621 Eigenvalues --- 0.35666 0.35838 0.35934 0.36099 0.36263 Eigenvalues --- 0.38125 0.39321 0.40464 0.42204 0.42783 Eigenvalues --- 0.43365 0.43545 0.45427 0.46089 0.46847 Eigenvalues --- 0.47004 0.47066 0.47266 0.47303 0.47636 Eigenvalues --- 0.48074 0.48559 0.48926 0.50768 0.52374 Eigenvalues --- 0.52549 0.53088 0.53922 0.55888 0.60071 Eigenvalues --- 0.64393 0.65468 1.30145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.40805983D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07415 0.02668 0.00111 -0.10350 -0.01818 RFO-DIIS coefs: -0.01218 0.02957 0.00235 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016644 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28203 0.00000 0.00000 0.00001 0.00001 3.28204 R2 3.24923 -0.00000 -0.00000 -0.00000 -0.00001 3.24922 R3 2.56706 -0.00000 -0.00000 -0.00000 -0.00001 2.56705 R4 2.53856 0.00000 0.00001 -0.00000 0.00001 2.53857 R5 2.65395 -0.00000 0.00002 -0.00002 -0.00000 2.65394 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55496 0.00001 -0.00000 0.00002 0.00001 2.55497 R8 2.54275 -0.00000 0.00000 -0.00001 -0.00001 2.54274 R9 2.73332 0.00000 0.00001 -0.00000 0.00001 2.73333 R10 2.48921 -0.00000 -0.00000 -0.00000 -0.00001 2.48920 R11 2.56706 0.00000 0.00001 -0.00000 0.00000 2.56706 R12 2.48860 0.00000 -0.00000 0.00001 0.00000 2.48861 R13 2.45570 -0.00000 0.00000 -0.00001 -0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00001 0.00000 2.04182 R18 2.93307 -0.00000 -0.00000 -0.00001 -0.00001 2.93307 R19 2.06013 0.00000 -0.00000 0.00001 0.00000 2.06014 R20 2.05893 0.00000 -0.00000 0.00000 -0.00000 2.05893 R21 2.95487 -0.00000 0.00001 -0.00001 0.00000 2.95487 R22 2.88267 -0.00000 -0.00001 -0.00001 -0.00001 2.88266 R23 2.90084 -0.00000 -0.00000 -0.00001 -0.00001 2.90083 R24 2.84719 0.00000 -0.00001 0.00001 0.00000 2.84719 R25 2.06390 0.00000 -0.00001 0.00000 -0.00000 2.06390 R26 2.06175 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06378 0.00000 -0.00000 0.00001 0.00001 2.06379 R28 2.06220 0.00000 -0.00000 0.00000 -0.00000 2.06220 R29 2.57675 -0.00000 0.00000 -0.00000 -0.00000 2.57675 R30 2.03928 0.00000 -0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00001 -0.00001 -0.00000 2.78499 R32 2.71117 0.00000 -0.00001 0.00001 0.00001 2.71118 R33 2.64285 -0.00000 0.00000 -0.00001 -0.00001 2.64284 R34 2.64122 -0.00000 0.00001 -0.00001 -0.00001 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00001 2.61456 R36 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R37 2.64137 -0.00000 0.00000 -0.00001 -0.00001 2.64136 R38 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 -0.00000 0.00000 0.00000 2.04627 R43 2.63111 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 -0.00000 0.00000 0.00000 2.63154 R45 2.61535 -0.00000 -0.00000 -0.00000 -0.00001 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 0.00000 2.04340 R47 2.61402 -0.00000 0.00000 -0.00000 -0.00000 2.61402 R48 2.62492 -0.00000 -0.00000 0.00000 -0.00000 2.62492 R49 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R50 2.61156 0.00000 0.00000 0.00000 0.00001 2.61156 R51 2.04736 0.00000 -0.00000 0.00000 0.00000 2.04736 A1 1.56135 0.00000 -0.00001 0.00002 0.00001 1.56136 A2 1.86980 -0.00001 0.00002 -0.00005 -0.00004 1.86976 A3 1.90964 -0.00000 0.00002 -0.00003 -0.00001 1.90963 A4 2.10700 -0.00000 -0.00003 0.00001 -0.00001 2.10699 A5 2.26602 0.00000 0.00001 0.00001 0.00002 2.26604 A6 1.78969 0.00000 -0.00003 0.00004 0.00001 1.78970 A7 1.78750 0.00000 -0.00002 0.00002 0.00000 1.78750 A8 1.96172 0.00000 -0.00001 0.00002 0.00001 1.96172 A9 2.00845 -0.00000 0.00003 -0.00004 -0.00001 2.00844 A10 2.12398 0.00000 -0.00002 0.00003 0.00001 2.12399 A11 2.15074 -0.00000 -0.00001 0.00001 -0.00001 2.15073 A12 1.92949 0.00000 0.00000 0.00000 0.00001 1.92950 A13 2.14561 -0.00000 -0.00001 -0.00000 -0.00001 2.14561 A14 2.20806 -0.00000 0.00000 -0.00000 0.00000 2.20806 A15 1.96769 0.00000 0.00001 0.00001 0.00001 1.96770 A16 1.90275 -0.00000 0.00000 -0.00000 0.00000 1.90275 A17 1.85279 -0.00000 -0.00001 -0.00002 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0.00000 2.09074 A55 2.10104 -0.00000 -0.00000 0.00000 -0.00000 2.10104 A56 2.09137 -0.00000 0.00001 -0.00001 -0.00000 2.09137 A57 2.09372 0.00000 -0.00000 0.00001 0.00000 2.09372 A58 2.09651 0.00000 -0.00001 0.00001 0.00000 2.09651 A59 2.09295 -0.00000 0.00001 -0.00001 -0.00000 2.09294 A60 2.09175 0.00000 -0.00001 0.00001 0.00000 2.09176 A61 2.09134 -0.00000 0.00001 -0.00001 -0.00000 2.09133 A62 2.10009 -0.00000 -0.00000 0.00000 0.00000 2.10009 A63 2.10695 0.00000 0.00000 -0.00000 0.00000 2.10695 A64 2.08219 -0.00000 -0.00000 -0.00000 -0.00001 2.08219 A65 2.09403 0.00000 -0.00000 0.00000 0.00000 2.09403 A66 2.10458 -0.00000 0.00000 -0.00001 -0.00001 2.10457 A67 2.13567 0.00000 -0.00000 0.00001 0.00001 2.13568 A68 2.04279 -0.00000 -0.00000 0.00000 -0.00000 2.04279 A69 2.09205 0.00000 0.00000 -0.00000 0.00000 2.09205 A70 2.08899 0.00000 0.00001 -0.00000 0.00001 2.08900 A71 2.10213 -0.00000 -0.00001 0.00000 -0.00001 2.10213 A72 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 A73 2.07425 -0.00000 0.00000 -0.00001 -0.00000 2.07425 A74 2.13867 0.00000 -0.00000 0.00001 0.00000 2.13868 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 0.00000 -0.00000 0.00000 -0.00000 2.12373 A78 2.07880 0.00000 -0.00000 0.00001 0.00000 2.07881 A79 2.12401 -0.00000 -0.00000 -0.00000 -0.00001 2.12401 A80 2.08037 -0.00000 0.00001 -0.00000 0.00000 2.08037 A81 2.07908 0.00000 -0.00000 0.00001 0.00001 2.07909 A82 2.05299 -0.00000 0.00000 -0.00001 -0.00001 2.05299 A83 2.15111 -0.00000 0.00000 -0.00001 -0.00000 2.15110 A84 3.14007 -0.00000 -0.00006 0.00005 -0.00001 3.14007 A85 3.14373 -0.00000 0.00002 -0.00006 -0.00005 3.14368 D1 -0.00064 0.00000 0.00000 0.00004 0.00004 -0.00059 D2 3.11412 0.00000 0.00003 -0.00001 0.00002 3.11414 D3 0.00719 -0.00000 -0.00001 -0.00003 -0.00004 0.00715 D4 -3.11220 -0.00000 -0.00001 -0.00001 -0.00002 -3.11222 D5 1.22008 -0.00000 0.00001 -0.00010 -0.00009 1.21999 D6 -0.89173 0.00000 0.00003 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0.00320 D25 3.13779 -0.00000 -0.00003 0.00001 -0.00003 3.13776 D26 -0.00611 -0.00000 0.00001 -0.00004 -0.00004 -0.00614 D27 -3.12041 -0.00000 -0.00002 0.00001 -0.00001 -3.12042 D28 0.01198 -0.00000 -0.00002 0.00002 0.00000 0.01199 D29 3.13967 0.00000 0.00000 0.00001 0.00002 3.13968 D30 0.89634 -0.00000 -0.00010 -0.00006 -0.00016 0.89618 D31 3.01462 -0.00000 -0.00013 -0.00009 -0.00021 3.01441 D32 -1.15055 -0.00000 -0.00012 -0.00004 -0.00016 -1.15071 D33 3.02718 0.00000 -0.00008 -0.00007 -0.00015 3.02703 D34 -1.13773 -0.00000 -0.00011 -0.00009 -0.00020 -1.13793 D35 0.98029 0.00000 -0.00010 -0.00005 -0.00015 0.98014 D36 -1.16541 0.00000 -0.00009 -0.00005 -0.00014 -1.16554 D37 0.95287 -0.00000 -0.00011 -0.00007 -0.00019 0.95268 D38 3.07089 0.00000 -0.00011 -0.00003 -0.00014 3.07075 D39 -1.04191 0.00000 -0.00003 0.00004 0.00001 -1.04190 D40 1.08787 0.00000 -0.00004 0.00006 0.00002 1.08790 D41 -3.13041 0.00000 -0.00005 0.00007 0.00002 -3.13039 D42 3.12657 0.00000 -0.00001 0.00004 0.00003 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-0.00002 -0.00001 -0.00027 D116 3.14044 -0.00000 0.00001 -0.00001 0.00000 3.14044 D117 -0.00032 0.00000 -0.00001 0.00002 0.00001 -0.00031 D118 -3.14105 0.00000 -0.00001 0.00001 0.00000 -3.14105 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 -0.00000 -0.00000 -0.00001 0.00144 D121 3.13852 -0.00000 0.00000 -0.00003 -0.00002 3.13850 D122 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D123 -0.00391 -0.00000 0.00001 -0.00002 -0.00002 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000948 0.000006 NO RMS Displacement 0.000166 0.000004 NO Predicted change in Energy=-2.500843D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972958 7.928091 6.664780 2 9 0 -2.016201 10.804517 2.820238 3 9 0 2.344737 9.414308 -0.075980 4 8 0 1.087796 8.427469 4.442802 5 7 0 1.127860 11.183859 5.098930 6 7 0 2.113176 10.903642 5.981328 7 7 0 2.743751 12.571419 4.596405 8 7 0 -0.486040 7.382784 6.488488 9 7 0 3.760084 4.253467 12.002190 10 6 0 3.054905 11.758916 5.639649 11 6 0 1.526763 12.177213 4.283660 12 6 0 -0.105743 10.428670 5.104390 13 6 0 -0.056857 9.192869 4.166596 14 6 0 -1.345906 8.330492 4.365741 15 6 0 -1.351017 7.105454 3.440735 16 6 0 -1.469453 7.876077 5.796928 17 6 0 -2.189791 7.236879 8.030524 18 6 0 -0.870068 7.019946 7.764884 19 6 0 2.981437 4.725017 11.288199 20 6 0 0.124282 6.439276 8.684686 21 6 0 -0.111469 6.383775 10.062086 22 6 0 0.819001 5.821199 10.917648 23 6 0 2.013471 5.308061 10.404202 24 6 0 2.263938 5.367167 9.031221 25 6 0 1.324823 5.928926 8.182965 26 6 0 0.055901 9.654910 2.717193 27 6 0 1.166422 9.314414 1.949481 28 6 0 1.262906 9.758435 0.642220 29 6 0 0.289371 10.541685 0.048752 30 6 0 -0.823619 10.889406 0.803601 31 6 0 -0.916934 10.443676 2.108395 32 1 0 3.998517 11.804144 6.164561 33 1 0 0.904401 12.576086 3.495615 34 1 0 0.953482 8.014723 5.316022 35 1 0 -2.208378 8.957884 4.130471 36 1 0 -2.739647 7.012943 8.931662 37 1 0 -1.023314 6.799700 10.475481 38 1 0 0.630739 5.783980 11.984266 39 1 0 3.191596 4.970859 8.634978 40 1 0 1.514318 5.970696 7.117654 41 1 0 1.950146 8.707186 2.381113 42 1 0 0.405457 10.868445 -0.977355 43 1 0 -1.620095 11.500019 0.395470 44 1 0 -0.926501 11.086848 4.818656 45 1 0 -0.258497 10.105001 6.133467 46 1 0 -0.459442 6.501140 3.614631 47 1 0 -2.233431 6.489505 3.626905 48 1 0 -1.363278 7.411834 2.393432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895888 0.000000 3 F 8.713471 5.416507 0.000000 4 O 4.655781 4.232951 4.793031 0.000000 5 N 5.465220 3.901469 5.602838 2.833690 0.000000 6 N 5.932097 5.201353 6.242012 3.090291 1.352034 7 N 7.649800 5.379020 5.653118 4.465210 2.188368 8 N 2.552097 5.244588 7.431866 2.784449 4.357031 9 N 9.344767 12.672410 13.210589 9.039234 10.129854 10 C 7.215348 5.880142 6.218516 4.049753 2.082443 11 C 6.631159 4.071670 5.225820 3.778703 1.345563 12 C 4.112012 3.001410 5.819795 2.422197 1.446415 13 C 4.042801 2.872128 4.880178 1.404407 2.497368 14 C 2.845138 2.993105 5.875746 2.436852 3.846919 15 C 3.701606 3.809273 5.599705 2.949521 5.052508 16 C 1.736779 4.211340 7.169746 2.945712 4.263176 17 C 1.719413 6.317060 9.540364 5.003182 5.931249 18 C 2.541083 6.331360 8.806082 4.104946 5.332655 19 C 8.190879 11.560410 12.310134 8.009586 9.135614 20 C 3.986162 7.617660 9.514752 4.782766 6.031243 21 C 4.702629 8.695708 10.862663 6.098465 7.014960 22 C 6.074934 9.921687 11.666111 6.984878 7.919028 23 C 6.761088 10.196362 11.260782 6.791603 7.965879 24 C 6.291538 9.298423 9.966292 5.639356 7.112489 25 C 4.977195 7.980769 9.022100 4.504188 6.096260 26 C 5.266815 2.371882 3.619182 2.355663 3.026459 27 C 6.425761 3.620458 2.345400 2.647547 3.662696 28 C 7.587091 4.073156 1.343351 4.030702 4.681062 29 C 7.825950 3.614676 2.347567 4.941161 5.159433 30 C 6.909593 2.344416 3.603895 4.791496 4.727031 31 C 5.596075 1.358424 4.058274 3.678790 3.697615 32 H 7.992213 6.954178 6.884087 4.778983 3.124259 33 H 6.832377 3.482026 4.982740 4.259321 2.135145 34 H 4.152540 4.778170 5.741787 0.975147 3.181346 35 H 2.840384 2.272376 6.215579 3.353157 4.125938 36 H 2.455745 7.228341 10.618622 6.066306 6.858863 37 H 4.426717 8.696386 11.380390 6.595425 7.263312 38 H 6.773534 10.779215 12.710885 8.004411 8.764341 39 H 7.115380 9.744943 9.815406 5.826531 7.440700 40 H 4.916517 7.368729 8.018505 3.656840 5.603719 41 H 6.572195 4.508164 2.587089 2.252210 3.767837 42 H 8.857856 4.504468 2.586079 5.983483 6.127201 43 H 7.341197 2.553454 4.504704 5.757964 5.456533 44 H 4.192125 2.293650 6.120118 3.357224 2.075660 45 H 3.519877 3.815276 6.768391 2.735867 2.038674 46 H 4.202067 4.644740 5.474539 2.605869 5.162415 47 H 3.441674 4.395137 6.574607 3.930896 5.958364 48 H 4.593692 3.481203 4.884391 3.352491 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257679 0.000000 8 N 4.405630 6.397926 0.000000 9 N 9.120740 11.183331 7.630407 0.000000 10 C 1.317228 1.358431 5.692921 9.864632 0.000000 11 C 2.201803 1.316915 5.647936 11.284909 2.085400 12 C 2.432739 3.601254 3.367161 10.032816 3.470699 13 C 3.305910 4.409392 2.975195 10.018147 4.293896 14 C 4.603962 5.896096 2.478623 10.050304 5.722243 15 C 5.734238 6.926721 3.180235 10.370906 6.775108 16 C 4.694187 6.421727 1.299497 8.886880 5.964142 17 C 6.013309 8.036810 2.302592 7.750864 7.326113 18 C 5.211901 7.342874 1.381418 6.859043 6.509983 19 C 8.190980 10.315164 6.490327 1.156907 9.021488 20 C 5.585196 7.821690 2.466979 5.385411 6.794069 21 C 6.483119 8.735725 3.729467 4.826089 7.646961 22 C 7.202317 9.446070 4.874334 3.504852 8.253061 23 C 7.133182 9.328461 5.087716 2.591600 8.086970 24 C 6.322747 8.473432 4.253303 3.507911 7.278931 25 C 5.496954 7.681112 2.874749 4.829507 6.591693 26 C 4.055403 4.388849 4.436093 11.362558 4.686322 27 C 4.435965 4.483554 5.202346 11.549771 4.812411 28 C 5.526350 5.073594 6.548387 12.868158 5.673401 29 C 6.217133 5.552022 7.214577 13.945330 6.355153 30 C 5.952632 5.471806 6.687922 13.800522 6.259901 31 C 4.938902 4.911018 5.360965 12.573001 5.474954 32 H 2.097376 2.149945 6.305918 9.547119 1.080732 33 H 3.230631 2.143588 6.153129 12.238575 3.144728 34 H 3.183296 4.948372 1.961185 8.168776 4.305774 35 H 5.087974 6.148033 3.317775 10.941574 6.150248 36 H 6.884178 8.930776 3.344343 7.699958 8.181592 37 H 6.846701 9.059086 4.065066 5.629835 8.038094 38 H 8.027690 10.252542 5.831547 3.483618 9.046027 39 H 6.588077 8.618535 4.893854 3.489405 7.420809 40 H 5.097433 7.172010 2.528097 5.643672 6.169392 41 H 4.220492 4.524337 4.955761 10.755306 4.599088 42 H 7.165251 6.279693 8.287546 14.949249 7.183123 43 H 6.744983 6.151334 7.440603 14.702884 7.030226 44 H 3.259602 3.965362 4.086860 10.966418 4.120351 45 H 2.507152 4.178429 2.754683 9.210393 3.736031 46 H 5.621534 6.933441 3.006170 9.654407 6.640447 47 H 6.627286 7.918456 3.469868 10.538856 7.732033 48 H 6.095200 6.952848 4.188063 11.338092 6.996813 11 12 13 14 15 11 C 0.000000 12 C 2.529046 0.000000 13 C 3.380513 1.552112 0.000000 14 C 4.801690 2.546754 1.563650 0.000000 15 C 5.891934 3.919467 2.561060 1.535051 0.000000 16 C 5.455920 2.975744 2.527322 1.506670 2.481840 17 C 7.229015 4.805523 4.827551 3.916473 4.667651 18 C 6.667917 4.391107 4.281423 3.673979 4.351653 19 C 10.330288 8.961129 8.939248 8.924448 9.274660 20 C 7.366132 5.365324 5.294169 4.938768 5.488107 21 C 8.344934 6.398435 6.530758 6.145070 6.774923 22 C 9.214642 7.475153 7.596840 7.342401 7.890659 23 C 9.213206 7.668097 7.634509 7.542116 7.939790 24 C 8.334235 6.830388 6.609588 6.601437 6.880630 25 C 7.367933 5.636652 5.356639 5.241327 5.570734 26 C 3.313498 2.514665 1.525439 2.537096 3.000443 27 C 3.711315 3.579583 2.535110 3.621906 3.666175 28 C 4.379520 4.715228 3.805636 4.765452 4.658604 29 C 4.705374 5.072313 4.346932 5.118584 5.099423 30 C 4.392443 4.384565 3.843943 4.416975 4.642297 31 C 3.702511 3.103908 2.557429 3.121726 3.620399 32 H 3.128344 4.456550 5.220793 6.623055 7.623282 33 H 1.080486 2.867044 3.580557 4.883243 5.917579 34 H 4.326747 2.644595 1.931319 2.507973 3.107119 35 H 4.933439 2.744596 2.164617 1.092169 2.154601 36 H 8.153273 5.766512 5.886875 4.952382 5.664550 37 H 8.588316 6.546753 6.816401 6.306846 7.049008 38 H 10.048662 8.333561 8.556242 8.272470 8.869361 39 H 8.581210 7.288704 6.953003 7.078307 7.223018 40 H 6.822941 5.152801 4.643245 4.617633 4.797661 41 H 3.979953 3.821835 2.729816 3.865825 3.819165 42 H 5.536108 6.119015 5.429689 6.169048 6.063401 43 H 5.047706 5.061125 4.689142 5.087646 5.353341 44 H 2.737448 1.090177 2.183717 2.824629 4.234428 45 H 3.301969 1.089539 2.177436 2.730603 4.176325 46 H 6.050654 4.215445 2.777075 2.167144 1.091027 47 H 6.849847 4.714556 3.512395 2.173204 1.092111 48 H 5.885078 4.246409 2.832478 2.175830 1.091267 16 17 18 19 20 16 C 0.000000 17 C 2.432367 0.000000 18 C 2.228244 1.363559 0.000000 19 C 7.739099 6.607836 5.702152 0.000000 20 C 3.597712 2.533581 1.473752 4.228510 0.000000 21 C 4.718332 3.028936 2.501464 3.717647 1.398531 22 C 5.973383 4.403687 3.772249 2.452561 2.418837 23 C 6.320794 5.198278 4.267475 1.434695 2.793818 24 C 5.540170 4.932841 3.762616 2.453795 2.418188 25 C 4.158431 3.753197 2.486496 3.719710 1.397670 26 C 3.869848 6.254717 5.768851 10.311389 6.779082 27 C 4.880523 7.249786 6.575012 10.562599 7.396990 28 C 6.130259 8.536181 7.923461 11.900652 8.774654 29 C 6.575748 8.987584 8.560703 12.938548 9.562237 30 C 5.867757 8.211930 7.964568 12.743820 9.100202 31 C 4.528037 6.853855 6.612110 11.496485 7.769618 32 H 6.742667 7.914347 7.010899 8.797736 7.081140 33 H 5.746417 7.658104 7.228145 11.255120 8.074372 34 H 2.474088 4.225367 3.211205 7.113485 3.810185 35 H 2.119764 4.262935 4.330778 9.802266 5.703119 36 H 3.490695 1.079139 2.203803 6.596869 2.931242 37 H 4.821461 2.744014 2.723845 4.582887 2.157273 38 H 6.860817 5.069357 4.645774 2.670523 3.401931 39 H 6.182248 5.870225 4.631731 2.672861 3.401050 40 H 3.778582 4.019574 2.684237 4.593213 2.146476 41 H 4.904304 7.156586 6.307565 9.811086 6.943503 42 H 7.639403 10.053132 9.636631 13.957837 10.632575 43 H 6.506259 8.763160 8.656897 13.628144 9.867375 44 H 3.400127 5.170518 5.022264 9.879264 6.135980 45 H 2.558862 3.943963 3.543036 8.124817 4.482497 46 H 2.770017 4.799534 4.202662 8.595226 5.103922 47 H 2.686121 4.466803 4.388963 9.434177 5.580545 48 H 3.436652 5.700047 5.408264 10.257310 6.537475 21 22 23 24 25 21 C 0.000000 22 C 1.383564 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781857 2.419214 1.396891 0.000000 25 C 2.408509 2.783155 2.406991 1.384575 0.000000 26 C 8.042126 9.084444 9.045291 7.945258 6.735561 27 C 8.719863 9.630746 9.394182 8.181463 7.095276 28 C 10.100055 11.012870 10.754788 9.521588 8.457648 29 C 10.849689 11.861551 11.730247 10.552692 9.408248 30 C 10.321212 11.431486 11.461764 10.378914 9.147523 31 C 8.966202 10.098698 10.187357 9.155021 7.893595 32 H 7.839839 8.276278 8.007125 7.256802 6.763193 33 H 9.082689 10.036053 10.088746 9.190200 8.144491 34 H 5.130228 6.017295 5.859964 4.746530 3.564801 35 H 6.797582 8.066572 8.396721 7.544018 6.170965 36 H 2.929340 4.245982 5.259955 5.268240 4.272652 37 H 1.084136 2.132392 3.384100 3.865755 3.395235 38 H 2.146020 1.083744 2.152916 3.400227 3.866865 39 H 3.865644 3.400422 2.152171 1.083798 2.146404 40 H 3.388731 3.865976 3.389637 2.141942 1.082840 41 H 8.285278 9.081896 8.713668 7.448364 6.463068 42 H 11.926808 12.928140 12.768846 11.571068 10.447754 43 H 11.040624 12.203050 12.317381 11.281569 10.017720 44 H 7.090609 8.244485 8.557811 7.787127 6.556767 45 H 5.413242 6.511554 6.812609 6.099731 4.913954 46 H 6.457905 7.445186 7.323729 6.167831 4.937682 47 H 6.776833 7.932144 8.084785 7.119874 5.808021 48 H 7.837868 8.941740 8.944312 7.835662 6.553136 26 27 28 29 30 26 C 0.000000 27 C 1.392328 0.000000 28 C 2.402726 1.383978 0.000000 29 C 2.821605 2.426558 1.383277 0.000000 30 C 2.441182 2.784583 2.378808 1.389048 0.000000 31 C 1.392549 2.375049 2.714945 2.388913 1.381980 32 H 5.661076 5.655654 6.493439 7.263243 7.268400 33 H 3.139930 3.619073 4.026108 4.049434 3.616336 34 H 3.201527 3.614988 4.998070 5.879687 5.637715 35 H 2.758652 4.033994 4.985839 5.040596 4.088569 36 H 7.308537 8.324962 9.605884 10.026618 9.206710 37 H 8.337143 9.154857 10.520168 11.155370 10.502897 38 H 10.059482 10.651188 12.034863 12.853357 12.376906 39 H 8.172705 8.225793 9.514458 10.638623 10.605735 40 H 5.921526 6.165345 7.506092 8.506692 8.338280 41 H 2.144597 1.081321 2.145034 3.400510 3.865799 42 H 3.904426 3.400067 2.142514 1.083118 2.163994 43 H 3.406434 3.867364 3.377233 2.164412 1.083418 44 H 2.726115 3.969132 4.899061 4.952528 4.021223 45 H 3.460109 4.490118 5.708640 6.124918 5.416838 46 H 3.319222 3.651118 4.734097 5.440792 5.224116 47 H 4.011035 4.727881 5.640799 5.965557 5.414586 48 H 2.674001 3.196292 3.933208 4.245556 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516519 0.000000 33 H 3.128708 4.158452 0.000000 34 H 4.437019 4.934771 4.911447 0.000000 35 H 2.822091 7.124904 4.814958 3.506058 0.000000 36 H 7.851700 8.718676 8.589427 5.264563 5.207349 37 H 9.126774 8.297425 9.262896 5.657210 6.805974 38 H 11.029092 9.025146 10.874961 7.038881 8.933999 39 H 9.456640 7.310805 9.459587 5.028890 8.083729 40 H 7.142213 6.411610 7.557931 2.781809 5.630721 41 H 3.363022 5.301081 4.159818 3.175930 4.518454 42 H 3.383933 8.049384 4.813777 6.931858 6.047501 43 H 2.131762 8.058766 4.140278 6.556098 4.556179 44 H 2.785548 5.155751 2.705636 3.635885 2.578622 45 H 4.092609 4.583691 3.796953 2.550759 3.021573 46 H 4.245189 7.382235 6.227294 2.679929 3.059487 47 H 4.435595 8.574512 6.849065 3.916098 2.519346 48 H 3.077748 7.890668 5.746884 3.777881 2.474221 36 37 38 39 40 36 H 0.000000 37 H 2.318329 0.000000 38 H 4.710439 2.458456 0.000000 39 H 6.279950 4.949503 4.293819 0.000000 40 H 4.740583 4.289735 4.949696 2.472895 0.000000 41 H 8.232516 8.831690 10.124550 7.390004 5.487544 42 H 11.088066 12.237791 13.925019 11.616413 9.526106 43 H 9.708441 11.138033 13.116385 11.561652 9.251255 44 H 6.066384 7.098498 9.049384 8.302310 6.117025 45 H 4.852507 5.510267 7.327605 6.672339 4.604777 46 H 5.807934 6.890454 8.470749 6.393412 4.055646 47 H 5.354502 6.961581 8.862659 7.537772 5.147827 48 H 6.693426 8.112324 9.930261 8.103217 5.716267 41 42 43 44 45 41 H 0.000000 42 H 4.282104 0.000000 43 H 4.948669 2.527132 0.000000 44 H 4.458644 5.951097 4.496261 0.000000 45 H 4.572981 7.182442 6.060086 1.771717 0.000000 46 H 3.492036 6.395916 6.057963 4.764088 4.401446 47 H 4.896164 6.880266 5.993631 4.925840 4.822347 48 H 3.557649 5.141867 4.557529 4.424727 4.739362 46 47 48 46 H 0.000000 47 H 1.774070 0.000000 48 H 1.771330 1.768986 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308868 0.0724181 0.0653933 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5189085349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000031 -0.000013 0.000015 Rot= 1.000000 0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2783. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2964 2787. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 5 cycles NFock= 5 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 0.000000414 0.000000120 0.000000253 2 9 0.000000868 -0.000001085 0.000000749 3 9 0.000001020 0.000000752 -0.000000200 4 8 0.000001277 -0.000001402 0.000001821 5 7 -0.000000080 0.000001990 -0.000000369 6 7 0.000000615 -0.000000853 0.000003347 7 7 -0.000001118 0.000000871 -0.000000046 8 7 -0.000001929 0.000001212 -0.000002020 9 7 -0.000002352 0.000000628 -0.000001751 10 6 -0.000003458 -0.000000708 -0.000001374 11 6 -0.000000516 -0.000001334 0.000002110 12 6 0.000001219 -0.000001773 -0.000001152 13 6 -0.000001058 0.000001322 -0.000000430 14 6 0.000003842 0.000000956 0.000000999 15 6 -0.000001056 0.000000701 0.000000402 16 6 -0.000000049 -0.000003624 0.000000382 17 6 -0.000001127 -0.000000494 -0.000000878 18 6 0.000000533 -0.000000493 0.000000078 19 6 0.000002343 -0.000001331 0.000002596 20 6 0.000000172 -0.000000078 -0.000000489 21 6 0.000000220 -0.000001370 -0.000000439 22 6 -0.000001106 0.000000212 -0.000002094 23 6 -0.000000511 -0.000000272 -0.000000175 24 6 -0.000002220 0.000001042 -0.000000586 25 6 0.000001006 -0.000000236 0.000000200 26 6 -0.000000324 0.000001484 0.000000172 27 6 0.000002529 -0.000000695 -0.000000622 28 6 -0.000001571 0.000000819 0.000001663 29 6 0.000001938 0.000000902 -0.000001415 30 6 0.000001051 -0.000000231 0.000000692 31 6 -0.000000589 0.000001091 -0.000000075 32 1 -0.000000592 0.000000684 0.000000699 33 1 0.000000078 0.000000997 -0.000000261 34 1 0.000001818 -0.000000933 0.000000611 35 1 -0.000001156 0.000001186 -0.000000961 36 1 -0.000000532 -0.000000740 -0.000000559 37 1 -0.000000788 -0.000000669 0.000000322 38 1 -0.000000771 -0.000000629 0.000000261 39 1 0.000000506 -0.000000129 -0.000000118 40 1 0.000000493 -0.000000070 -0.000000181 41 1 -0.000000194 0.000001294 0.000000084 42 1 0.000000424 0.000000535 0.000000636 43 1 -0.000000140 0.000000262 0.000000136 44 1 -0.000000962 0.000000599 -0.000000733 45 1 -0.000000643 0.000000126 0.000000784 46 1 0.000000823 0.000000518 -0.000000210 47 1 0.000000753 -0.000000589 -0.000000644 48 1 0.000000900 -0.000000567 -0.000001216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003842 RMS 0.000001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004200 RMS 0.000000880 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= -1.62D-09 DEPred=-2.50D-09 R= 6.46D-01 Trust test= 6.46D-01 RLast= 6.25D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00250 0.00296 0.00337 0.00775 0.00950 Eigenvalues --- 0.00997 0.01130 0.01273 0.01500 0.01640 Eigenvalues --- 0.01812 0.01883 0.01997 0.02111 0.02125 Eigenvalues --- 0.02175 0.02183 0.02212 0.02213 0.02215 Eigenvalues --- 0.02223 0.02238 0.02242 0.02249 0.02263 Eigenvalues --- 0.02265 0.02277 0.02293 0.02302 0.02306 Eigenvalues --- 0.02385 0.02471 0.02524 0.02564 0.03194 Eigenvalues --- 0.04332 0.04574 0.04765 0.05110 0.05427 Eigenvalues --- 0.05549 0.05616 0.05909 0.06305 0.06507 Eigenvalues --- 0.06995 0.08225 0.08332 0.09529 0.12660 Eigenvalues --- 0.15517 0.15726 0.15969 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16022 0.16038 0.16203 0.16953 0.17330 Eigenvalues --- 0.18654 0.19247 0.20526 0.22022 0.22283 Eigenvalues --- 0.22381 0.22971 0.23394 0.23525 0.23702 Eigenvalues --- 0.23961 0.24410 0.24762 0.24830 0.24993 Eigenvalues --- 0.24996 0.25083 0.25180 0.25798 0.25884 Eigenvalues --- 0.27341 0.28765 0.28841 0.29539 0.30393 Eigenvalues --- 0.30794 0.32234 0.33335 0.34556 0.34691 Eigenvalues --- 0.34711 0.34782 0.34968 0.35056 0.35437 Eigenvalues --- 0.35489 0.35533 0.35557 0.35584 0.35624 Eigenvalues --- 0.35664 0.35870 0.35931 0.36095 0.36249 Eigenvalues --- 0.38300 0.39268 0.40403 0.42202 0.42777 Eigenvalues --- 0.43316 0.43547 0.46016 0.46087 0.46807 Eigenvalues --- 0.47054 0.47085 0.47194 0.47342 0.47865 Eigenvalues --- 0.48192 0.48567 0.49266 0.51039 0.52304 Eigenvalues --- 0.52526 0.53073 0.53944 0.55896 0.59982 Eigenvalues --- 0.65116 0.65538 1.30192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.11235646D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83372 0.16628 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 -0.00000 0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 -0.00000 0.00000 0.00000 2.53857 R5 2.65394 0.00000 0.00000 0.00001 0.00001 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55497 0.00000 -0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73333 -0.00000 -0.00000 -0.00000 -0.00000 2.73333 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93307 -0.00000 0.00000 -0.00001 -0.00001 2.93306 R19 2.06014 0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95487 -0.00000 -0.00000 -0.00000 -0.00000 2.95487 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 -0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57675 0.00000 0.00000 0.00000 0.00000 2.57675 R30 2.03928 0.00000 -0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61456 R36 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 -0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 -0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61402 -0.00000 0.00000 -0.00000 -0.00000 2.61402 R48 2.62492 0.00000 0.00000 -0.00000 0.00000 2.62492 R49 2.04680 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 -0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 0.00000 0.00000 1.56136 A2 1.86976 0.00000 0.00001 0.00000 0.00001 1.86977 A3 1.90963 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 -0.00000 0.00000 2.10699 A5 2.26604 -0.00000 -0.00000 -0.00000 -0.00001 2.26603 A6 1.78970 -0.00000 -0.00000 -0.00001 -0.00001 1.78969 A7 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96172 0.00000 -0.00000 0.00000 0.00000 1.96172 A9 2.00844 0.00000 0.00000 0.00001 0.00001 2.00845 A10 2.12399 -0.00000 -0.00000 0.00000 -0.00000 2.12399 A11 2.15073 -0.00000 0.00000 -0.00001 -0.00001 2.15072 A12 1.92950 0.00000 -0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20806 -0.00000 -0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 0.00000 0.00000 1.96770 A16 1.90275 -0.00000 -0.00000 -0.00001 -0.00001 1.90274 A17 1.85276 0.00000 0.00001 -0.00000 0.00000 1.85276 A18 1.92415 -0.00000 0.00000 -0.00001 -0.00001 1.92415 A19 1.91619 0.00000 -0.00000 0.00001 0.00001 1.91619 A20 1.89795 -0.00000 -0.00000 0.00000 0.00000 1.89796 A21 1.91853 0.00000 -0.00000 0.00001 0.00001 1.91854 A22 1.92441 0.00000 0.00001 -0.00000 0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00001 0.00001 1.86681 A24 1.91368 -0.00000 -0.00000 -0.00001 -0.00001 1.91367 A25 1.91267 -0.00000 -0.00000 -0.00000 -0.00001 1.91266 A26 1.92730 -0.00000 -0.00000 -0.00000 -0.00001 1.92729 A27 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93362 0.00000 0.00000 0.00000 0.00001 1.93363 A29 1.88258 -0.00000 0.00000 -0.00001 -0.00000 1.88257 A30 1.90862 -0.00000 -0.00000 -0.00000 -0.00000 1.90862 A31 1.90286 0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 -0.00000 0.00000 0.00000 1.88928 A33 1.92119 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93296 0.00000 0.00000 0.00000 0.00001 1.93296 A36 1.89728 0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 0.00000 0.00000 -0.00000 -0.00000 1.98293 A40 2.13721 0.00000 0.00000 0.00000 0.00001 2.13722 A41 2.16271 -0.00000 -0.00000 0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11137 0.00000 -0.00000 0.00000 0.00000 2.11137 A44 2.24314 0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 -0.00000 -0.00000 0.00000 0.00000 1.99026 A46 2.08587 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A47 2.20696 0.00000 -0.00000 0.00000 0.00000 2.20696 A48 2.11366 -0.00000 -0.00000 0.00000 0.00000 2.11367 A49 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 -0.00000 0.00000 2.07584 A51 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A52 2.09683 0.00000 -0.00000 0.00000 0.00000 2.09683 A53 2.07812 -0.00000 0.00000 -0.00000 -0.00000 2.07812 A54 2.09074 0.00000 -0.00000 0.00000 0.00000 2.09074 A55 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09372 0.00000 -0.00000 0.00000 0.00000 2.09373 A58 2.09651 0.00000 -0.00000 0.00000 0.00000 2.09651 A59 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 0.00000 -0.00000 0.00000 0.00000 2.09176 A61 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 -0.00000 -0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 -0.00000 -0.00000 -0.00000 -0.00000 2.10695 A64 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A66 2.10457 0.00000 0.00000 0.00001 0.00001 2.10458 A67 2.13568 -0.00000 -0.00000 -0.00001 -0.00001 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 -0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 0.00000 -0.00000 0.00000 0.00000 2.08900 A71 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 0.00000 -0.00000 0.00000 0.00000 2.13868 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09652 0.00000 -0.00000 0.00000 0.00000 2.09652 A77 2.12373 0.00000 0.00000 -0.00000 0.00000 2.12373 A78 2.07881 0.00000 -0.00000 0.00000 0.00000 2.07881 A79 2.12401 0.00000 0.00000 -0.00000 0.00000 2.12401 A80 2.08037 -0.00000 -0.00000 -0.00000 -0.00000 2.08037 A81 2.07909 -0.00000 -0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.15110 0.00000 0.00000 -0.00000 0.00000 2.15110 A84 3.14007 0.00000 0.00000 -0.00000 0.00000 3.14007 A85 3.14368 0.00000 0.00001 0.00000 0.00001 3.14369 D1 -0.00059 -0.00000 -0.00001 -0.00001 -0.00002 -0.00061 D2 3.11414 -0.00000 -0.00000 0.00001 0.00000 3.11415 D3 0.00715 0.00000 0.00001 0.00001 0.00001 0.00717 D4 -3.11222 0.00000 0.00000 0.00000 0.00001 -3.11221 D5 1.21999 0.00000 0.00001 -0.00001 0.00001 1.22000 D6 -0.89180 -0.00000 0.00001 -0.00000 0.00001 -0.89179 D7 -2.98792 -0.00000 0.00001 -0.00000 0.00001 -2.98791 D8 0.00234 -0.00000 -0.00000 -0.00000 -0.00000 0.00233 D9 3.11250 -0.00000 0.00001 -0.00003 -0.00002 3.11249 D10 -0.00368 0.00000 0.00000 -0.00000 0.00000 -0.00367 D11 -3.13854 -0.00000 -0.00000 -0.00000 -0.00000 -3.13854 D12 -3.11009 0.00000 -0.00001 0.00003 0.00002 -3.11007 D13 0.03824 0.00000 -0.00002 0.00003 0.00001 0.03825 D14 -1.58199 -0.00000 -0.00001 0.00001 0.00000 -1.58199 D15 2.55833 0.00000 -0.00001 0.00003 0.00002 2.55835 D16 0.51658 0.00000 -0.00001 0.00003 0.00002 0.51660 D17 1.52100 -0.00000 0.00001 -0.00002 -0.00001 1.52099 D18 -0.62186 0.00000 0.00001 -0.00001 0.00000 -0.62186 D19 -2.66361 0.00000 0.00001 -0.00000 0.00000 -2.66361 D20 -0.00033 0.00000 0.00000 0.00000 0.00001 -0.00033 D21 3.13416 0.00000 0.00000 -0.00000 -0.00000 3.13415 D22 -0.00178 -0.00000 -0.00000 -0.00000 -0.00000 -0.00179 D23 -3.13615 0.00000 -0.00000 0.00000 0.00000 -3.13614 D24 0.00320 -0.00000 -0.00000 0.00000 0.00000 0.00320 D25 3.13776 0.00000 0.00000 0.00000 0.00001 3.13777 D26 -0.00614 0.00000 0.00001 0.00001 0.00002 -0.00612 D27 -3.12042 0.00000 0.00000 -0.00001 -0.00001 -3.12043 D28 0.01199 -0.00000 -0.00000 -0.00000 -0.00001 0.01198 D29 3.13968 -0.00000 -0.00000 -0.00001 -0.00001 3.13967 D30 0.89618 0.00000 0.00003 0.00003 0.00006 0.89624 D31 3.01441 0.00000 0.00004 0.00003 0.00007 3.01447 D32 -1.15071 0.00000 0.00003 0.00002 0.00005 -1.15066 D33 3.02703 -0.00000 0.00003 0.00002 0.00005 3.02707 D34 -1.13793 0.00000 0.00003 0.00002 0.00005 -1.13788 D35 0.98014 -0.00000 0.00003 0.00001 0.00003 0.98017 D36 -1.16554 0.00000 0.00002 0.00003 0.00005 -1.16550 D37 0.95268 0.00000 0.00003 0.00002 0.00005 0.95274 D38 3.07075 -0.00000 0.00002 0.00001 0.00004 3.07079 D39 -1.04190 0.00000 -0.00000 0.00000 -0.00000 -1.04190 D40 1.08790 -0.00000 -0.00000 0.00000 -0.00000 1.08790 D41 -3.13039 0.00000 -0.00000 0.00001 0.00000 -3.13038 D42 3.12660 -0.00000 -0.00001 -0.00000 -0.00001 3.12659 D43 -1.02679 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-0.00000 0.00000 0.00000 -0.01171 D80 3.11073 0.00000 -0.00000 0.00001 0.00000 3.11073 D81 -3.12970 0.00000 0.00000 0.00000 0.00000 -3.12969 D82 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D83 0.00865 0.00000 0.00000 -0.00000 0.00000 0.00865 D84 -3.13945 0.00000 0.00000 -0.00000 -0.00000 -3.13945 D85 0.00650 -0.00000 0.00000 -0.00000 -0.00000 0.00650 D86 3.13876 0.00000 0.00000 0.00000 0.00000 3.13877 D87 -3.11615 -0.00000 0.00000 -0.00001 -0.00000 -3.11615 D88 0.01612 0.00000 0.00000 -0.00000 -0.00000 0.01612 D89 3.14057 0.00000 0.00000 0.00001 0.00001 3.14058 D90 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D91 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D92 -3.13041 -0.00000 0.00000 -0.00000 -0.00000 -3.13041 D93 3.13960 -0.00000 -0.00000 -0.00000 -0.00001 3.13959 D94 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D95 -0.00493 -0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D96 3.13918 0.00000 -0.00000 0.00000 0.00000 3.13918 D97 -0.00043 -0.00000 -0.00000 0.00000 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-0.00001 -0.00001 -0.00028 D116 3.14044 0.00000 -0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 0.00000 -0.00000 0.00001 0.00001 -0.00031 D118 -3.14105 0.00000 -0.00000 0.00001 0.00001 -3.14104 D119 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00001 -0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000376 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-4.989557D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972933 7.928169 6.664812 2 9 0 -2.016168 10.804494 2.820283 3 9 0 2.344739 9.414297 -0.075986 4 8 0 1.087837 8.427466 4.442839 5 7 0 1.127851 11.183916 5.098881 6 7 0 2.113214 10.903749 5.981244 7 7 0 2.743667 12.571520 4.596250 8 7 0 -0.486035 7.382782 6.488512 9 7 0 3.760014 4.253314 12.002180 10 6 0 3.054895 11.759047 5.639496 11 6 0 1.526680 12.177264 4.283572 12 6 0 -0.105720 10.428675 5.104396 13 6 0 -0.056817 9.192865 4.166619 14 6 0 -1.345870 8.330497 4.365763 15 6 0 -1.350982 7.105452 3.440768 16 6 0 -1.469435 7.876090 5.796950 17 6 0 -2.189787 7.236932 8.030554 18 6 0 -0.870069 7.019961 7.764911 19 6 0 2.981385 4.724905 11.288198 20 6 0 0.124268 6.439264 8.684707 21 6 0 -0.111504 6.383708 10.062100 22 6 0 0.818953 5.821103 10.917654 23 6 0 2.013433 5.307987 10.404209 24 6 0 2.263921 5.367150 9.031234 25 6 0 1.324819 5.928938 8.182985 26 6 0 0.055936 9.654900 2.717214 27 6 0 1.166450 9.314404 1.949491 28 6 0 1.262916 9.758423 0.642228 29 6 0 0.289375 10.541673 0.048769 30 6 0 -0.823608 10.889389 0.803629 31 6 0 -0.916908 10.443659 2.108424 32 1 0 3.998530 11.804322 6.164362 33 1 0 0.904272 12.576099 3.495543 34 1 0 0.953524 8.014718 5.316058 35 1 0 -2.208337 8.957895 4.130478 36 1 0 -2.739648 7.013017 8.931694 37 1 0 -1.023358 6.799611 10.475500 38 1 0 0.630672 5.783839 11.984267 39 1 0 3.191586 4.970857 8.634989 40 1 0 1.514333 5.970749 7.117678 41 1 0 1.950181 8.707181 2.381115 42 1 0 0.405448 10.868431 -0.977340 43 1 0 -1.620094 11.499997 0.395506 44 1 0 -0.926510 11.086818 4.818668 45 1 0 -0.258434 10.105023 6.133486 46 1 0 -0.459408 6.501141 3.614674 47 1 0 -2.233396 6.489503 3.626939 48 1 0 -1.363236 7.411817 2.393459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895820 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655782 4.232942 4.793059 0.000000 5 N 5.465204 3.901387 5.602822 2.833727 0.000000 6 N 5.932135 5.201281 6.241963 3.090318 1.352035 7 N 7.649782 5.378891 5.653052 4.465254 2.188366 8 N 2.552095 5.244553 7.431889 2.784460 4.357100 9 N 9.344765 12.672390 13.210633 9.039231 10.130008 10 C 7.215373 5.880035 6.218432 4.049782 2.082436 11 C 6.631111 4.071546 5.225797 3.778748 1.345561 12 C 4.111975 3.001371 5.819799 2.422204 1.446414 13 C 4.042790 2.872112 4.880185 1.404410 2.497365 14 C 2.845141 2.993071 5.875742 2.436857 3.846915 15 C 3.701628 3.809251 5.599703 2.949527 5.052506 16 C 1.736779 4.211297 7.169755 2.945721 4.263204 17 C 1.719412 6.317006 9.540378 5.003187 5.931282 18 C 2.541081 6.331318 8.806106 4.104951 5.332721 19 C 8.190879 11.560386 12.310174 8.009583 9.135757 20 C 3.986159 7.617623 9.514781 4.782766 6.031339 21 C 4.702627 8.695690 10.862706 6.098480 7.015094 22 C 6.074931 9.921669 11.666155 6.984887 7.919173 23 C 6.761086 10.196333 11.260818 6.791598 7.966008 24 C 6.291535 9.298376 9.966312 5.639333 7.112582 25 C 4.977192 7.980715 9.022115 4.504164 6.096334 26 C 5.266799 2.371878 3.619182 2.355673 3.026421 27 C 6.425760 3.620457 2.345400 2.647570 3.662679 28 C 7.587078 4.073153 1.343352 4.030725 4.681028 29 C 7.825924 3.614678 2.347565 4.941181 5.159375 30 C 6.909550 2.344418 3.603893 4.791507 4.726957 31 C 5.596034 1.358424 4.058273 3.678795 3.697546 32 H 7.992265 6.954072 6.883981 4.779010 3.124253 33 H 6.832293 3.481885 4.982746 4.259369 2.135147 34 H 4.152552 4.778160 5.741815 0.975147 3.181410 35 H 2.840385 2.272327 6.215557 3.353161 4.125908 36 H 2.455744 7.228283 10.618636 6.066311 6.858892 37 H 4.426718 8.696386 11.380445 6.595457 7.263461 38 H 6.773531 10.779209 12.710938 8.004430 8.764506 39 H 7.115376 9.744888 9.815416 5.826493 7.440777 40 H 4.916516 7.368659 8.018503 3.656791 5.603750 41 H 6.572212 4.508161 2.587089 2.252240 3.767850 42 H 8.857826 4.504470 2.586077 5.983503 6.127141 43 H 7.341139 2.553456 4.504703 5.757972 5.456449 44 H 4.192035 2.293601 6.120134 3.357230 2.075655 45 H 3.519873 3.815259 6.768393 2.735860 2.038676 46 H 4.202089 4.644719 5.474549 2.605869 5.162426 47 H 3.441706 4.395115 6.574602 3.930901 5.958364 48 H 4.593713 3.481200 4.884379 3.352500 5.268163 6 7 8 9 10 6 N 0.000000 7 N 2.257684 0.000000 8 N 4.405749 6.398018 0.000000 9 N 9.120960 11.183617 7.630402 0.000000 10 C 1.317228 1.358431 5.693040 9.864936 0.000000 11 C 2.201807 1.316914 5.647995 11.285108 2.085395 12 C 2.432740 3.601250 3.367178 10.032866 3.470692 13 C 3.305907 4.409376 2.975201 10.018152 4.293880 14 C 4.603984 5.896076 2.478617 10.050290 5.722244 15 C 5.734260 6.926702 3.180219 10.370861 6.775109 16 C 4.694258 6.421758 1.299495 8.886873 5.964202 17 C 6.013404 8.036867 2.302593 7.750866 7.326211 18 C 5.212030 7.342976 1.381418 6.859042 6.510120 19 C 8.191190 10.315427 6.490323 1.156906 9.021774 20 C 5.585360 7.821847 2.466975 5.385411 6.794260 21 C 6.483327 8.735933 3.729471 4.826090 7.647207 22 C 7.202538 9.446311 4.874334 3.504854 8.253337 23 C 7.133381 9.328694 5.087709 2.591601 8.087231 24 C 6.322902 8.473617 4.253288 3.507912 7.279140 25 C 5.497088 7.681255 2.874733 4.829507 6.591864 26 C 4.055355 4.388775 4.436096 11.362566 4.686247 27 C 4.435923 4.483498 5.202364 11.549794 4.812342 28 C 5.526289 5.073503 6.548400 12.868186 5.673303 29 C 6.217053 5.551884 7.214579 13.945352 6.355024 30 C 5.952548 5.471654 6.687910 13.800530 6.259768 31 C 4.938831 4.910894 5.360951 12.573002 5.474845 32 H 2.097375 2.149941 6.306062 9.547499 1.080732 33 H 3.230635 2.143584 6.153159 12.238745 3.144724 34 H 3.183372 4.948452 1.961204 8.168768 4.305853 35 H 5.087974 6.147973 3.317775 10.941571 6.150219 36 H 6.884274 8.930833 3.344344 7.699965 8.181693 37 H 6.846925 9.059304 4.065080 5.629834 8.038352 38 H 8.027932 10.252812 5.831550 3.483620 9.046330 39 H 6.588206 8.618707 4.893837 3.489405 7.420996 40 H 5.097512 7.172101 2.528073 5.643671 6.169501 41 H 4.220476 4.524330 4.955794 10.755339 4.599057 42 H 7.165166 6.279545 8.287548 14.949275 7.182985 43 H 6.744892 6.151165 7.440583 14.702886 7.030082 44 H 3.259604 3.965351 4.086843 10.966454 4.120344 45 H 2.507160 4.178434 2.754713 9.210428 3.736036 46 H 5.621565 6.933447 3.006151 9.654351 6.640467 47 H 6.627318 7.918437 3.469844 10.538793 7.732044 48 H 6.095202 6.952803 4.188052 11.338048 6.996787 11 12 13 14 15 11 C 0.000000 12 C 2.529041 0.000000 13 C 3.380500 1.552109 0.000000 14 C 4.801658 2.546744 1.563648 0.000000 15 C 5.891905 3.919458 2.561059 1.535050 0.000000 16 C 5.455926 2.975743 2.527324 1.506669 2.481836 17 C 7.229030 4.805513 4.827548 3.916474 4.667656 18 C 6.667976 4.391116 4.281424 3.673975 4.351644 19 C 10.330470 8.961173 8.939252 8.924434 9.274620 20 C 7.366233 5.365345 5.294169 4.938759 5.488084 21 C 8.345078 6.398486 6.530777 6.145071 6.774899 22 C 9.214809 7.475206 7.596856 7.342397 7.890627 23 C 9.213365 7.668133 7.634509 7.542102 7.939753 24 C 8.334355 6.830395 6.609569 6.601411 6.880591 25 C 7.368022 5.636647 5.356616 5.241302 5.570702 26 C 3.313440 2.514656 1.525439 2.537089 3.000440 27 C 3.711290 3.579587 2.535116 3.621905 3.666176 28 C 4.379470 4.715225 3.805638 4.765443 4.658599 29 C 4.705278 5.072301 4.346933 5.118571 5.099416 30 C 4.392321 4.384543 3.843938 4.416954 4.642284 31 C 3.702402 3.103884 2.557422 3.121705 3.620385 32 H 3.128338 4.456545 5.220778 6.623068 7.623295 33 H 1.080487 2.867040 3.580545 4.883191 5.917529 34 H 4.326815 2.644615 1.931329 2.507985 3.107125 35 H 4.933369 2.744578 2.164614 1.092171 2.154600 36 H 8.153284 5.766499 5.886872 4.952383 5.664558 37 H 8.588471 6.546826 6.816440 6.306862 7.048995 38 H 10.048852 8.333631 8.556268 8.272472 8.869329 39 H 8.581320 7.288696 6.952971 7.078275 7.222974 40 H 6.822986 5.152764 4.643199 4.617597 4.797629 41 H 3.979972 3.821849 2.729828 3.865834 3.819173 42 H 5.536010 6.119002 5.429690 6.169034 6.063393 43 H 5.047567 5.061097 4.689135 5.087619 5.353323 44 H 2.737434 1.090178 2.183710 2.824587 4.234391 45 H 3.301969 1.089540 2.177440 2.730623 4.176341 46 H 6.050649 4.215435 2.777068 2.167139 1.091027 47 H 6.849815 4.714548 3.512395 2.173205 1.092111 48 H 5.885034 4.246405 2.832483 2.175834 1.091267 16 17 18 19 20 16 C 0.000000 17 C 2.432367 0.000000 18 C 2.228242 1.363560 0.000000 19 C 7.739093 6.607839 5.702152 0.000000 20 C 3.597707 2.533582 1.473751 4.228511 0.000000 21 C 4.718335 3.028932 2.501463 3.717648 1.398530 22 C 5.973382 4.403684 3.772247 2.452563 2.418835 23 C 6.320787 5.198280 4.267474 1.434696 2.793817 24 C 5.540155 4.932845 3.762613 2.453797 2.418186 25 C 4.158415 3.753203 2.486494 3.719712 1.397670 26 C 3.869845 6.254711 5.768850 10.311395 6.779082 27 C 4.880531 7.249796 6.575028 10.562620 7.397007 28 C 6.130260 8.536183 7.923472 11.900677 8.774668 29 C 6.575739 8.987572 8.560702 12.938566 9.562241 30 C 5.867736 8.211901 7.964551 12.743823 9.100190 31 C 4.528015 6.853826 6.612091 11.496481 7.769602 32 H 6.742748 7.914479 7.011071 8.798092 7.081376 33 H 5.746394 7.658082 7.228171 11.255271 8.074439 34 H 2.474107 4.225380 3.211216 7.113476 3.810185 35 H 2.119766 4.262938 4.330779 9.802263 5.703117 36 H 3.490695 1.079139 2.203805 6.596877 2.931248 37 H 4.821475 2.744006 2.723848 4.582887 2.157275 38 H 6.860820 5.069351 4.645771 2.670525 3.401929 39 H 6.182229 5.870231 4.631728 2.672862 3.401048 40 H 3.778560 4.019584 2.684237 4.593213 2.146477 41 H 4.904327 7.156614 6.307597 9.811118 6.943535 42 H 7.639392 10.053118 9.636629 13.957858 10.632579 43 H 6.506228 8.763117 8.656869 13.628140 9.867353 44 H 3.400085 5.170464 5.022236 9.879291 6.135971 45 H 2.558891 3.943975 3.543057 8.124848 4.482519 46 H 2.770012 4.799540 4.202652 8.595175 5.103894 47 H 2.686114 4.466808 4.388947 9.434121 5.580513 48 H 3.436652 5.700053 5.408258 10.257270 6.537455 21 22 23 24 25 21 C 0.000000 22 C 1.383563 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781855 2.419212 1.396891 0.000000 25 C 2.408509 2.783153 2.406991 1.384574 0.000000 26 C 8.042144 9.084460 9.045293 7.945240 6.735541 27 C 8.719895 9.630776 9.394200 8.181463 7.095273 28 C 10.100085 11.012900 10.754809 9.521592 8.457647 29 C 10.849709 11.861573 11.730259 10.552687 9.408238 30 C 10.321218 11.431493 11.461761 10.378894 9.147497 31 C 8.966205 10.098701 10.187348 9.154994 7.893563 32 H 7.840140 8.276618 8.007451 7.257067 6.763409 33 H 9.082796 10.036184 10.088872 9.190292 8.144551 34 H 5.130243 6.017302 5.859955 4.746503 3.564773 35 H 6.797594 8.066579 8.396717 7.544001 6.170946 36 H 2.929333 4.245979 5.259963 5.268253 4.272668 37 H 1.084137 2.132390 3.384099 3.865754 3.395237 38 H 2.146018 1.083745 2.152916 3.400226 3.866864 39 H 3.865643 3.400421 2.152170 1.083799 2.146403 40 H 3.388731 3.865975 3.389637 2.141941 1.082840 41 H 8.285325 9.081939 8.713699 7.448377 6.463080 42 H 11.926828 12.928163 12.768861 11.571066 10.447746 43 H 11.040620 12.203048 12.317371 11.281541 10.017686 44 H 7.090631 8.244515 8.557827 7.787115 6.556739 45 H 5.413297 6.511605 6.812636 6.099726 4.913942 46 H 6.457873 7.445144 7.323683 6.167785 4.937645 47 H 6.776792 7.932094 8.084734 7.119827 5.807984 48 H 7.837850 8.941712 8.944277 7.835622 6.553104 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821606 2.426561 1.383277 0.000000 30 C 2.441182 2.784584 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714943 2.388914 1.381981 32 H 5.660997 5.655573 6.493324 7.263098 7.268258 33 H 3.139884 3.619070 4.026081 4.049351 3.616208 34 H 3.201539 3.615010 4.998092 5.879705 5.637725 35 H 2.758634 4.033980 4.985813 5.040563 4.088529 36 H 7.308529 8.324971 9.605885 10.026603 9.206677 37 H 8.337179 9.154905 10.520212 11.155404 10.502917 38 H 10.059508 10.651229 12.034903 12.853388 12.376924 39 H 8.172675 8.225780 9.514451 10.638609 10.605706 40 H 5.921484 6.165323 7.506073 8.506665 8.338237 41 H 2.144598 1.081320 2.145034 3.400511 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163994 43 H 3.406433 3.867365 3.377232 2.164413 1.083418 44 H 2.726114 3.969145 4.899069 4.952525 4.021207 45 H 3.460108 4.490121 5.708638 6.124911 5.416828 46 H 3.319219 3.651123 4.734102 5.440796 5.224111 47 H 4.011033 4.727881 5.640792 5.965548 5.414571 48 H 2.674002 3.196288 3.933197 4.245550 3.861640 31 32 33 34 35 31 C 0.000000 32 H 6.516407 0.000000 33 H 3.128593 4.158445 0.000000 34 H 4.437025 4.934854 4.911507 0.000000 35 H 2.822053 7.124888 4.814860 3.506073 0.000000 36 H 7.851668 8.718817 8.589399 5.264575 5.207352 37 H 9.126795 8.297735 9.263011 5.657242 6.806002 38 H 11.029107 9.025518 10.875113 7.038896 8.934014 39 H 9.456603 7.311047 9.459673 5.028848 8.083703 40 H 7.142162 6.411757 7.557955 2.781753 5.630690 41 H 3.363022 5.301035 4.159856 3.175961 4.518451 42 H 3.383933 8.049226 4.813693 6.931878 6.047465 43 H 2.131762 8.058613 4.140126 6.556105 4.556131 44 H 2.785528 5.155746 2.705620 3.635894 2.578566 45 H 4.092601 4.583700 3.796952 2.550765 3.021600 46 H 4.245179 7.382266 6.227273 2.679925 3.059485 47 H 4.435581 8.574539 6.849005 3.916103 2.519353 48 H 3.077746 7.890649 5.746824 3.777889 2.474224 36 37 38 39 40 36 H 0.000000 37 H 2.318303 0.000000 38 H 4.710429 2.458452 0.000000 39 H 6.279968 4.949502 4.293819 0.000000 40 H 4.740605 4.289738 4.949695 2.472892 0.000000 41 H 8.232544 8.831752 10.124602 7.390003 5.487536 42 H 11.088048 12.237824 13.925052 11.616403 9.526082 43 H 9.708393 11.138043 13.116394 11.561618 9.251205 44 H 6.066325 7.098540 9.049431 8.302289 6.116970 45 H 4.852514 5.510349 7.327673 6.672317 4.604732 46 H 5.807944 6.890432 8.470707 6.393363 4.055613 47 H 5.354511 6.961548 8.862606 7.537724 5.147799 48 H 6.693435 8.112318 9.930235 8.103171 5.716233 41 42 43 44 45 41 H 0.000000 42 H 4.282105 0.000000 43 H 4.948669 2.527133 0.000000 44 H 4.458665 5.951094 4.496236 0.000000 45 H 4.572989 7.182435 6.060073 1.771720 0.000000 46 H 3.492048 6.395920 6.057953 4.764055 4.401451 47 H 4.896171 6.880254 5.993609 4.925797 4.822368 48 H 3.557647 5.141859 4.557522 4.424703 4.739382 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771328 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308886 0.0724174 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5198188433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000104 0.000009 0.000000 Rot= 1.000000 -0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1285 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2414 594. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 -0.000000813 -0.000001028 -0.000000773 2 9 -0.000000404 0.000000037 -0.000000359 3 9 0.000000646 0.000000791 0.000000331 4 8 0.000000622 0.000000422 0.000000217 5 7 -0.000002103 0.000000086 0.000000421 6 7 0.000000394 0.000000414 0.000000348 7 7 -0.000000237 -0.000000438 0.000001255 8 7 -0.000000472 -0.000000280 -0.000000949 9 7 -0.000000485 0.000000161 -0.000000165 10 6 0.000000604 0.000001253 0.000000844 11 6 -0.000001254 -0.000000438 0.000000469 12 6 0.000000598 0.000000263 -0.000000503 13 6 -0.000000919 -0.000000258 0.000001017 14 6 0.000001108 0.000000758 -0.000000064 15 6 -0.000000609 -0.000000242 -0.000000264 16 6 -0.000000153 -0.000000236 0.000000143 17 6 0.000000067 0.000000229 -0.000000766 18 6 0.000000036 -0.000001021 -0.000000020 19 6 -0.000000403 -0.000000583 0.000000282 20 6 -0.000000328 -0.000000131 -0.000000662 21 6 -0.000000273 -0.000001029 0.000000029 22 6 -0.000000997 -0.000000098 -0.000000538 23 6 0.000000358 -0.000000451 0.000000195 24 6 -0.000000761 0.000000216 -0.000000284 25 6 0.000000804 -0.000000142 -0.000000234 26 6 0.000000758 -0.000000087 -0.000000127 27 6 0.000000706 0.000000066 0.000000324 28 6 0.000000318 0.000000907 0.000000353 29 6 0.000000717 0.000000296 -0.000000239 30 6 0.000000411 0.000000248 0.000000409 31 6 0.000000335 0.000000779 -0.000000616 32 1 -0.000000485 0.000000450 0.000000917 33 1 -0.000000087 0.000000565 0.000000408 34 1 0.000000326 0.000000121 -0.000000437 35 1 -0.000000083 -0.000000095 -0.000000182 36 1 -0.000000373 -0.000000556 -0.000000766 37 1 -0.000000404 -0.000000782 -0.000000132 38 1 -0.000000625 -0.000000567 -0.000000041 39 1 0.000000283 0.000000053 0.000000005 40 1 0.000000234 -0.000000107 0.000000143 41 1 0.000000420 0.000000647 0.000000517 42 1 0.000000665 0.000000631 0.000000403 43 1 0.000000177 0.000000270 0.000000165 44 1 -0.000000274 -0.000000316 0.000000217 45 1 -0.000000623 -0.000000329 0.000000167 46 1 0.000000978 0.000000044 -0.000000239 47 1 0.000000911 -0.000000206 -0.000000667 48 1 0.000000687 -0.000000285 -0.000000553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002103 RMS 0.000000557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001262 RMS 0.000000305 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= -5.46D-10 DEPred=-4.99D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.19D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00255 0.00296 0.00337 0.00725 0.00801 Eigenvalues --- 0.00985 0.01119 0.01290 0.01492 0.01641 Eigenvalues --- 0.01813 0.01896 0.01995 0.02112 0.02126 Eigenvalues --- 0.02175 0.02183 0.02213 0.02215 0.02221 Eigenvalues --- 0.02224 0.02238 0.02241 0.02247 0.02263 Eigenvalues --- 0.02265 0.02273 0.02295 0.02300 0.02313 Eigenvalues --- 0.02387 0.02476 0.02526 0.02571 0.03217 Eigenvalues --- 0.04399 0.04622 0.04962 0.05120 0.05442 Eigenvalues --- 0.05526 0.05621 0.05926 0.06480 0.06670 Eigenvalues --- 0.07014 0.08239 0.08370 0.09589 0.12731 Eigenvalues --- 0.15344 0.15630 0.15875 0.15983 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16009 0.16031 0.16129 0.16930 0.17200 Eigenvalues --- 0.18871 0.19192 0.20538 0.22029 0.22260 Eigenvalues --- 0.22386 0.22969 0.23159 0.23526 0.23676 Eigenvalues --- 0.24054 0.24458 0.24681 0.24890 0.24966 Eigenvalues --- 0.24995 0.25127 0.25231 0.25865 0.26246 Eigenvalues --- 0.27265 0.28802 0.29445 0.29937 0.30387 Eigenvalues --- 0.30927 0.32903 0.33853 0.34566 0.34668 Eigenvalues --- 0.34710 0.34946 0.35045 0.35104 0.35444 Eigenvalues --- 0.35531 0.35548 0.35554 0.35578 0.35607 Eigenvalues --- 0.35699 0.35910 0.36022 0.36223 0.36238 Eigenvalues --- 0.38345 0.39379 0.40393 0.42233 0.42763 Eigenvalues --- 0.43250 0.43512 0.46048 0.46089 0.47001 Eigenvalues --- 0.47039 0.47110 0.47273 0.47466 0.47984 Eigenvalues --- 0.48401 0.48626 0.49259 0.50624 0.52236 Eigenvalues --- 0.52622 0.53083 0.53939 0.55892 0.59889 Eigenvalues --- 0.64679 0.66881 1.29980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.32108991D-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= 2.54916898D-03 Quartic linear search produced a step of 0.02197. Iteration 1 RMS(Cart)= 0.00003364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 -0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73333 -0.00000 -0.00000 -0.00000 -0.00000 2.73333 R10 2.48920 0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 -0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18623 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95487 -0.00000 -0.00000 -0.00000 -0.00000 2.95487 R22 2.88266 0.00000 -0.00000 0.00000 0.00000 2.88266 R23 2.90082 0.00000 -0.00000 0.00000 0.00000 2.90082 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06391 R26 2.06174 0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57675 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 -0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 -0.00000 0.00000 0.00000 2.64121 R35 2.61456 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 -0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 -0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61402 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 0.00000 -0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 -0.00000 0.00000 0.00000 1.78750 A8 1.96172 0.00000 0.00000 0.00000 0.00000 1.96172 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 -0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 -0.00000 -0.00000 -0.00000 1.90274 A17 1.85276 0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 0.00000 -0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91620 A20 1.89796 -0.00000 0.00000 -0.00000 -0.00000 1.89796 A21 1.91854 -0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86681 -0.00000 0.00000 -0.00001 -0.00001 1.86680 A24 1.91367 -0.00000 -0.00000 0.00000 0.00000 1.91367 A25 1.91266 0.00000 -0.00000 0.00000 0.00000 1.91266 A26 1.92729 0.00000 -0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 -0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 -0.00000 0.00000 0.00000 1.88258 A30 1.90862 -0.00000 -0.00000 -0.00001 -0.00001 1.90861 A31 1.90286 0.00000 -0.00000 0.00000 0.00000 1.90286 A32 1.88928 0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93296 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 -0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 0.00000 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2.09373 A58 2.09651 0.00000 0.00000 0.00000 0.00000 2.09651 A59 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 -0.00000 -0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 -0.00000 -0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 0.00000 -0.00000 0.00000 0.00000 2.10695 A64 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 -0.00000 0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 0.00000 -0.00000 0.00000 0.00000 2.13567 A68 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 -0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 -0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 A76 2.09652 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.026105D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972952 7.928165 6.664817 2 9 0 -2.016163 10.804510 2.820274 3 9 0 2.344754 9.414272 -0.075959 4 8 0 1.087825 8.427460 4.442846 5 7 0 1.127850 11.183913 5.098882 6 7 0 2.113228 10.903741 5.981230 7 7 0 2.743674 12.571495 4.596214 8 7 0 -0.486053 7.382783 6.488513 9 7 0 3.760043 4.253347 12.002160 10 6 0 3.054910 11.759029 5.639462 11 6 0 1.526677 12.177251 4.283560 12 6 0 -0.105721 10.428674 5.104408 13 6 0 -0.056827 9.192866 4.166630 14 6 0 -1.345886 8.330506 4.365771 15 6 0 -1.351007 7.105460 3.440776 16 6 0 -1.469454 7.876093 5.796956 17 6 0 -2.189800 7.236930 8.030556 18 6 0 -0.870083 7.019958 7.764911 19 6 0 2.981404 4.724927 11.288183 20 6 0 0.124260 6.439263 8.684703 21 6 0 -0.111528 6.383656 10.062091 22 6 0 0.818937 5.821059 10.917641 23 6 0 2.013442 5.308000 10.404197 24 6 0 2.263945 5.367212 9.031228 25 6 0 1.324836 5.928993 8.182982 26 6 0 0.055935 9.654900 2.717226 27 6 0 1.166453 9.314394 1.949511 28 6 0 1.262929 9.758410 0.642248 29 6 0 0.289400 10.541667 0.048779 30 6 0 -0.823585 10.889394 0.803633 31 6 0 -0.916899 10.443667 2.108428 32 1 0 3.998555 11.804300 6.164311 33 1 0 0.904262 12.576088 3.495537 34 1 0 0.953514 8.014708 5.316063 35 1 0 -2.208350 8.957910 4.130489 36 1 0 -2.739661 7.013018 8.931698 37 1 0 -1.023402 6.799514 10.475494 38 1 0 0.630643 5.783759 11.984251 39 1 0 3.191630 4.970964 8.634984 40 1 0 1.514365 5.970841 7.117680 41 1 0 1.950177 8.707168 2.381142 42 1 0 0.405482 10.868422 -0.977329 43 1 0 -1.620064 11.500007 0.395504 44 1 0 -0.926512 11.086818 4.818684 45 1 0 -0.258430 10.105022 6.133499 46 1 0 -0.459428 6.501152 3.614677 47 1 0 -2.233416 6.489508 3.626956 48 1 0 -1.363268 7.411820 2.393466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895846 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655788 4.232948 4.793044 0.000000 5 N 5.465219 3.901387 5.602809 2.833728 0.000000 6 N 5.932164 5.201285 6.241928 3.090314 1.352037 7 N 7.649800 5.378871 5.652999 4.465241 2.188366 8 N 2.552095 5.244562 7.431872 2.784457 4.357103 9 N 9.344771 12.672385 13.210570 9.039204 10.129977 10 C 7.215400 5.880027 6.218379 4.049773 2.082438 11 C 6.631121 4.071528 5.225774 3.778742 1.345561 12 C 4.111986 3.001385 5.819797 2.422204 1.446414 13 C 4.042795 2.872119 4.880182 1.404411 2.497363 14 C 2.845142 2.993080 5.875742 2.436861 3.846915 15 C 3.701620 3.809255 5.599704 2.949530 5.052506 16 C 1.736779 4.211312 7.169750 2.945725 4.263211 17 C 1.719412 6.317026 9.540367 5.003185 5.931289 18 C 2.541083 6.331333 8.806087 4.104947 5.332726 19 C 8.190885 11.560384 12.310118 8.009559 9.135732 20 C 3.986163 7.617632 9.514750 4.782754 6.031335 21 C 4.702630 8.695717 10.862690 6.098483 7.015124 22 C 6.074935 9.921690 11.666128 6.984883 7.919190 23 C 6.761091 10.196334 11.260769 6.791576 7.965989 24 C 6.291540 9.298359 9.966247 5.639293 7.112528 25 C 4.977198 7.980701 9.022058 4.504124 6.096282 26 C 5.266806 2.371880 3.619182 2.355668 3.026411 27 C 6.425762 3.620458 2.345400 2.647556 3.662667 28 C 7.587083 4.073152 1.343353 4.030711 4.681014 29 C 7.825937 3.614677 2.347564 4.941171 5.159362 30 C 6.909568 2.344417 3.603892 4.791501 4.726945 31 C 5.596051 1.358424 4.058273 3.678793 3.697537 32 H 7.992298 6.954064 6.883913 4.778999 3.124255 33 H 6.832299 3.481861 4.982738 4.259366 2.135149 34 H 4.152561 4.778174 5.741797 0.975147 3.181418 35 H 2.840388 2.272340 6.215564 3.353165 4.125907 36 H 2.455743 7.228303 10.618625 6.066308 6.858898 37 H 4.426722 8.696434 11.380449 6.595478 7.263525 38 H 6.773533 10.779239 12.710920 8.004434 8.764541 39 H 7.115383 9.744856 9.815331 5.826438 7.440694 40 H 4.916524 7.368628 8.018429 3.656726 5.603664 41 H 6.572207 4.508163 2.587090 2.252223 3.767837 42 H 8.857840 4.504469 2.586077 5.983492 6.127127 43 H 7.341161 2.553453 4.504703 5.757967 5.456438 44 H 4.192041 2.293618 6.120141 3.357230 2.075654 45 H 3.519891 3.815281 6.768388 2.735859 2.038678 46 H 4.202086 4.644716 5.474532 2.605863 5.162418 47 H 3.441692 4.395131 6.574608 3.930900 5.958365 48 H 4.593706 3.481204 4.884394 3.352513 5.268171 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405763 6.398020 0.000000 9 N 9.120929 11.183587 7.630400 0.000000 10 C 1.317228 1.358431 5.693052 9.864908 0.000000 11 C 2.201807 1.316914 5.647993 11.285077 2.085396 12 C 2.432743 3.601249 3.367173 10.032835 3.470694 13 C 3.305905 4.409363 2.975194 10.018128 4.293872 14 C 4.603989 5.896066 2.478613 10.050282 5.722243 15 C 5.734262 6.926686 3.180213 10.370857 6.775103 16 C 4.694275 6.421762 1.299494 8.886872 5.964216 17 C 6.013426 8.036881 2.302591 7.750874 7.326234 18 C 5.212047 7.342986 1.381417 6.859044 6.510139 19 C 8.191167 10.315405 6.490322 1.156906 9.021754 20 C 5.585367 7.821850 2.466974 5.385413 6.794270 21 C 6.483373 8.735979 3.729475 4.826090 7.647262 22 C 7.202568 9.446344 4.874336 3.504855 8.253377 23 C 7.133366 9.328679 5.087709 2.591601 8.087220 24 C 6.322844 8.473557 4.253283 3.507912 7.279082 25 C 5.497035 7.681200 2.874726 4.829507 6.591811 26 C 4.055340 4.388742 4.436088 11.362535 4.686221 27 C 4.435895 4.483455 5.202350 11.549748 4.812302 28 C 5.526257 5.073450 6.548386 12.868135 5.673254 29 C 6.217026 5.551831 7.214572 13.945309 6.354978 30 C 5.952528 5.471606 6.687908 13.800500 6.259731 31 C 4.938819 4.910857 5.360951 12.572979 5.474819 32 H 2.097376 2.149940 6.306079 9.547474 1.080732 33 H 3.230637 2.143583 6.153154 12.238715 3.144724 34 H 3.183378 4.948450 1.961204 8.168741 4.305856 35 H 5.087980 6.147962 3.317772 10.941565 6.150218 36 H 6.884295 8.930848 3.344343 7.699979 8.181717 37 H 6.847009 9.059390 4.065091 5.629833 8.038447 38 H 8.027985 10.252870 5.831554 3.483623 9.046396 39 H 6.588111 8.618607 4.893829 3.489405 7.420894 40 H 5.097417 7.172002 2.528063 5.643670 6.169402 41 H 4.220444 4.524290 4.955775 10.755283 4.599015 42 H 7.165137 6.279489 8.287540 14.949229 7.182936 43 H 6.744875 6.151119 7.440583 14.702861 7.030048 44 H 3.259608 3.965353 4.086833 10.966424 4.120348 45 H 2.507169 4.178439 2.754712 9.210398 3.736045 46 H 5.621559 6.933421 3.006146 9.654349 6.640451 47 H 6.627320 7.918424 3.469831 10.538786 7.732039 48 H 6.095210 6.952792 4.188050 11.338046 6.996786 11 12 13 14 15 11 C 0.000000 12 C 2.529038 0.000000 13 C 3.380489 1.552107 0.000000 14 C 4.801648 2.546743 1.563648 0.000000 15 C 5.891893 3.919459 2.561060 1.535050 0.000000 16 C 5.455925 2.975745 2.527324 1.506668 2.481831 17 C 7.229035 4.805514 4.827544 3.916472 4.667648 18 C 6.667978 4.391113 4.281418 3.673973 4.351637 19 C 10.330445 8.961146 8.939230 8.924428 9.274616 20 C 7.366229 5.365333 5.294157 4.938755 5.488078 21 C 8.345110 6.398502 6.530782 6.145073 6.774889 22 C 9.214830 7.475211 7.596854 7.342396 7.890618 23 C 9.213346 7.668110 7.634490 7.542096 7.939749 24 C 8.334299 6.830346 6.609533 6.601399 6.880591 25 C 7.367968 5.636599 5.356580 5.241290 5.570703 26 C 3.313417 2.514656 1.525439 2.537090 3.000443 27 C 3.711266 3.579584 2.535114 3.621905 3.666178 28 C 4.379441 4.715223 3.805636 4.765444 4.658601 29 C 4.705248 5.072304 4.346934 5.118575 5.099421 30 C 4.392289 4.384548 3.843940 4.416960 4.642290 31 C 3.702374 3.103890 2.557425 3.121711 3.620391 32 H 3.128338 4.456548 5.220770 6.623069 7.623290 33 H 1.080487 2.867040 3.580537 4.883179 5.917516 34 H 4.326816 2.644619 1.931332 2.507992 3.107129 35 H 4.933357 2.744579 2.164616 1.092172 2.154603 36 H 8.153289 5.766498 5.886868 4.952381 5.664551 37 H 8.588539 6.546870 6.816463 6.306873 7.048985 38 H 10.048893 8.333649 8.556274 8.272474 8.869317 39 H 8.581231 7.288627 6.952921 7.078259 7.222978 40 H 6.822895 5.152690 4.643144 4.617581 4.797638 41 H 3.979952 3.821841 2.729823 3.865832 3.819176 42 H 5.535979 6.119005 5.429690 6.169038 6.063397 43 H 5.047536 5.061103 4.689137 5.087626 5.353328 44 H 2.737432 1.090179 2.183708 2.824582 4.234387 45 H 3.301970 1.089541 2.177440 2.730628 4.176345 46 H 6.050629 4.215428 2.777060 2.167137 1.091028 47 H 6.849806 4.714549 3.512397 2.173207 1.092111 48 H 5.885029 4.246414 2.832494 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228242 1.363561 0.000000 19 C 7.739093 6.607847 5.702154 0.000000 20 C 3.597706 2.533586 1.473751 4.228513 0.000000 21 C 4.718338 3.028932 2.501464 3.717649 1.398530 22 C 5.973384 4.403686 3.772247 2.452564 2.418835 23 C 6.320787 5.198287 4.267475 1.434697 2.793819 24 C 5.540151 4.932853 3.762614 2.453798 2.418186 25 C 4.158411 3.753213 2.486496 3.719712 1.397670 26 C 3.869846 6.254710 5.768844 10.311368 6.779069 27 C 4.880527 7.249787 6.575013 10.562578 7.396983 28 C 6.130257 8.536176 7.923459 11.900632 8.774644 29 C 6.575742 8.987574 8.560697 12.938529 9.562226 30 C 5.867743 8.211910 7.964553 12.743798 9.100184 31 C 4.528023 6.853835 6.612094 11.496463 7.769599 32 H 6.742765 7.914511 7.011097 8.798078 7.081395 33 H 5.746391 7.658083 7.228170 11.255247 8.074433 34 H 2.474116 4.225380 3.211214 7.113453 3.810174 35 H 2.119765 4.262938 4.330778 9.802259 5.703115 36 H 3.490693 1.079139 2.203806 6.596890 2.931253 37 H 4.821484 2.744001 2.723851 4.582886 2.157277 38 H 6.860823 5.069350 4.645771 2.670527 3.401930 39 H 6.182223 5.870241 4.631729 2.672863 3.401049 40 H 3.778554 4.019597 2.684240 4.593213 2.146479 41 H 4.904319 7.156597 6.307576 9.811067 6.943503 42 H 7.639395 10.053120 9.636623 13.957818 10.632563 43 H 6.506237 8.763130 8.656875 13.628121 9.867351 44 H 3.400081 5.170460 5.022229 9.879265 6.135958 45 H 2.558900 3.943979 3.543057 8.124821 4.482509 46 H 2.770010 4.799536 4.202647 8.595173 5.103890 47 H 2.686104 4.466792 4.388932 9.434113 5.580499 48 H 3.436650 5.700046 5.408254 10.257269 6.537451 21 22 23 24 25 21 C 0.000000 22 C 1.383563 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781854 2.419211 1.396891 0.000000 25 C 2.408508 2.783153 2.406991 1.384573 0.000000 26 C 8.042147 9.084455 9.045270 7.945200 6.735502 27 C 8.719886 9.630759 9.394163 8.181409 7.095223 28 C 10.100076 11.012881 10.754770 9.521535 8.457597 29 C 10.849710 11.861564 11.730229 10.552639 9.408196 30 C 10.321228 11.431494 11.461742 10.378856 9.147464 31 C 8.966219 10.098706 10.187334 9.154962 7.893534 32 H 7.840207 8.276671 8.007448 7.257009 6.763360 33 H 9.082823 10.036200 10.088853 9.190240 8.144501 34 H 5.130246 6.017298 5.859934 4.746463 3.564732 35 H 6.797599 8.066581 8.396713 7.543990 6.170936 36 H 2.929329 4.245981 5.259974 5.268269 4.272683 37 H 1.084137 2.132388 3.384097 3.865753 3.395238 38 H 2.146018 1.083745 2.152916 3.400226 3.866864 39 H 3.865642 3.400420 2.152170 1.083799 2.146402 40 H 3.388732 3.865974 3.389636 2.141940 1.082840 41 H 8.285307 9.081912 8.713653 7.448315 6.463022 42 H 11.926828 12.928152 12.768828 11.571016 10.447702 43 H 11.040636 12.203054 12.317356 11.281508 10.017657 44 H 7.090645 8.244518 8.557804 7.787068 6.556693 45 H 5.413315 6.511611 6.812613 6.099677 4.913893 46 H 6.457863 7.445135 7.323680 6.167788 4.937649 47 H 6.776767 7.932072 8.084724 7.119828 5.807987 48 H 7.837843 8.941705 8.944275 7.835623 6.553105 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392550 2.375051 2.714942 2.388914 1.381980 32 H 5.660968 5.655526 6.493265 7.263043 7.268216 33 H 3.139866 3.619058 4.026066 4.049328 3.616177 34 H 3.201537 3.614997 4.998078 5.879698 5.637724 35 H 2.758641 4.033986 4.985821 5.040575 4.088543 36 H 7.308527 8.324963 9.605878 10.026606 9.206687 37 H 8.337202 9.154916 10.520224 11.155427 10.502950 38 H 10.059512 10.651220 12.034894 12.853389 12.376935 39 H 8.172619 8.225708 9.514376 10.638542 10.605651 40 H 5.921428 6.165254 7.506005 8.506606 8.338187 41 H 2.144598 1.081320 2.145034 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163994 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726118 3.969149 4.899075 4.952537 4.021220 45 H 3.460109 4.490116 5.708635 6.124915 5.416836 46 H 3.319209 3.651109 4.734087 5.440784 5.224102 47 H 4.011041 4.727887 5.640801 5.965563 5.414589 48 H 2.674017 3.196306 3.933213 4.245563 3.861651 31 32 33 34 35 31 C 0.000000 32 H 6.516379 0.000000 33 H 3.128564 4.158445 0.000000 34 H 4.437028 4.934856 4.911510 0.000000 35 H 2.822066 7.124889 4.814845 3.506081 0.000000 36 H 7.851678 8.718851 8.589399 5.264575 5.207351 37 H 9.126829 8.297845 9.263072 5.657263 6.806017 38 H 11.029121 9.025600 10.875149 7.038900 8.934019 39 H 9.456555 7.310939 9.459592 5.028794 8.083687 40 H 7.142116 6.411657 7.557872 2.781684 5.630674 41 H 3.363023 5.300985 4.159850 3.175940 4.518455 42 H 3.383933 8.049165 4.813671 6.931869 6.047478 43 H 2.131761 8.058574 4.140094 6.556106 4.556145 44 H 2.785539 5.155752 2.705620 3.635897 2.578560 45 H 4.092610 4.583712 3.796954 2.550770 3.021606 46 H 4.245173 7.382250 6.227253 2.679920 3.059485 47 H 4.435597 8.574535 6.848996 3.916100 2.519361 48 H 3.077757 7.890646 5.746818 3.777900 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318283 0.000000 38 H 4.710425 2.458448 0.000000 39 H 6.279987 4.949502 4.293819 0.000000 40 H 4.740625 4.289741 4.949695 2.472890 0.000000 41 H 8.232527 8.831752 10.124583 7.389923 5.487459 42 H 11.088052 12.237846 13.925051 11.616333 9.526021 43 H 9.708408 11.138081 13.116411 11.561567 9.251160 44 H 6.066320 7.098582 9.049448 8.302223 6.116901 45 H 4.852517 5.510399 7.327692 6.672248 4.604657 46 H 5.807942 6.890421 8.470695 6.393371 4.055628 47 H 5.354497 6.961517 8.862578 7.537735 5.147818 48 H 6.693428 8.112312 9.930228 8.103174 5.716239 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527134 0.000000 44 H 4.458664 5.951107 4.496250 0.000000 45 H 4.572977 7.182439 6.060084 1.771720 0.000000 46 H 3.492035 6.395907 6.057945 4.764045 4.401448 47 H 4.896174 6.880270 5.993628 4.925796 4.822372 48 H 3.557667 5.141871 4.557528 4.424709 4.739394 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724177 0.0653933 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5214611094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000013 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1866. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000207 -0.000000662 -0.000000573 2 9 0.000000075 -0.000000135 0.000000142 3 9 0.000000567 0.000000867 0.000000524 4 8 -0.000000036 0.000000215 0.000000728 5 7 -0.000000628 -0.000000308 0.000000946 6 7 -0.000000782 0.000000487 0.000000415 7 7 -0.000000764 0.000000596 0.000001210 8 7 0.000000180 -0.000000462 -0.000000266 9 7 -0.000000028 -0.000000374 0.000000394 10 6 0.000000228 0.000000347 0.000000398 11 6 -0.000000418 0.000000222 -0.000000223 12 6 0.000000189 0.000000761 0.000000074 13 6 0.000000243 -0.000000999 0.000000403 14 6 0.000000369 0.000000371 -0.000000516 15 6 0.000000264 -0.000000346 -0.000000833 16 6 -0.000000093 0.000000127 -0.000000272 17 6 0.000000252 -0.000000478 -0.000000324 18 6 -0.000000309 -0.000000668 -0.000000044 19 6 -0.000001033 0.000000162 -0.000000519 20 6 -0.000000368 -0.000000157 -0.000000613 21 6 -0.000000405 -0.000000715 -0.000000061 22 6 -0.000000794 -0.000000316 0.000000033 23 6 0.000000329 -0.000000536 0.000000075 24 6 -0.000000022 -0.000000104 -0.000000023 25 6 0.000000151 0.000000061 -0.000000142 26 6 0.000000081 0.000000358 -0.000000663 27 6 0.000000153 0.000000546 0.000000254 28 6 0.000000980 0.000000639 -0.000000260 29 6 0.000000302 0.000000437 0.000000433 30 6 0.000000247 0.000000295 0.000000198 31 6 0.000000495 0.000000004 -0.000000327 32 1 -0.000000566 0.000000375 0.000001031 33 1 -0.000000159 0.000000295 0.000000697 34 1 -0.000000301 0.000000451 -0.000000390 35 1 0.000000420 -0.000000156 -0.000000378 36 1 -0.000000460 -0.000000692 -0.000000645 37 1 -0.000000426 -0.000000829 -0.000000373 38 1 -0.000000603 -0.000000627 -0.000000264 39 1 0.000000014 0.000000126 0.000000078 40 1 0.000000116 -0.000000087 0.000000088 41 1 0.000000379 0.000000593 0.000000299 42 1 0.000000748 0.000000669 0.000000142 43 1 0.000000356 0.000000217 0.000000084 44 1 -0.000000280 -0.000000271 0.000000248 45 1 -0.000000506 -0.000000336 -0.000000083 46 1 0.000000737 0.000000037 -0.000000239 47 1 0.000000714 -0.000000056 -0.000000579 48 1 0.000000600 0.000000055 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001210 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 0.000000878 RMS 0.000000188 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= -1.18D-10 DEPred=-1.03D-10 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.19D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00243 0.00289 0.00321 0.00431 0.00785 Eigenvalues --- 0.00984 0.01117 0.01317 0.01513 0.01641 Eigenvalues --- 0.01815 0.01896 0.01997 0.02112 0.02125 Eigenvalues --- 0.02175 0.02183 0.02212 0.02214 0.02221 Eigenvalues --- 0.02229 0.02237 0.02242 0.02247 0.02263 Eigenvalues --- 0.02264 0.02274 0.02297 0.02300 0.02321 Eigenvalues --- 0.02391 0.02501 0.02525 0.02673 0.03290 Eigenvalues --- 0.04414 0.04747 0.04996 0.05115 0.05450 Eigenvalues --- 0.05538 0.05618 0.05936 0.06510 0.06770 Eigenvalues --- 0.07057 0.08241 0.08757 0.09607 0.12725 Eigenvalues --- 0.15022 0.15647 0.15888 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16021 0.16085 0.16129 0.16954 0.17602 Eigenvalues --- 0.19055 0.19331 0.20650 0.22024 0.22320 Eigenvalues --- 0.22431 0.22991 0.23502 0.23549 0.23731 Eigenvalues --- 0.24051 0.24357 0.24716 0.24870 0.24987 Eigenvalues --- 0.24995 0.25221 0.25495 0.25872 0.26546 Eigenvalues --- 0.28078 0.28944 0.29526 0.30230 0.30726 Eigenvalues --- 0.32407 0.33423 0.33822 0.34554 0.34673 Eigenvalues --- 0.34715 0.34961 0.35040 0.35159 0.35479 Eigenvalues --- 0.35532 0.35552 0.35579 0.35588 0.35650 Eigenvalues --- 0.35723 0.36009 0.36117 0.36220 0.36472 Eigenvalues --- 0.38367 0.39350 0.40687 0.42245 0.42793 Eigenvalues --- 0.43408 0.44305 0.46085 0.46268 0.47019 Eigenvalues --- 0.47038 0.47185 0.47338 0.47837 0.48188 Eigenvalues --- 0.48491 0.48653 0.49251 0.51824 0.52487 Eigenvalues --- 0.52614 0.53132 0.53954 0.55869 0.60060 Eigenvalues --- 0.65697 0.66783 1.30824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.26612796D-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= 2.43170569D-03 Quartic linear search produced a step of 0.07386. Iteration 1 RMS(Cart)= 0.00004125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73333 -0.00000 -0.00000 -0.00000 -0.00000 2.73333 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18623 0.00000 -0.00000 -0.00000 -0.00000 2.18623 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95487 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90082 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06391 -0.00000 0.00000 0.00000 0.00000 2.06391 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 -0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 -0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-6.430845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972944 7.928212 6.664836 2 9 0 -2.016160 10.804506 2.820270 3 9 0 2.344747 9.414248 -0.075968 4 8 0 1.087830 8.427472 4.442857 5 7 0 1.127850 11.183929 5.098874 6 7 0 2.113232 10.903759 5.981219 7 7 0 2.743677 12.571502 4.596191 8 7 0 -0.486054 7.382794 6.488523 9 7 0 3.760033 4.253300 12.002147 10 6 0 3.054918 11.759038 5.639439 11 6 0 1.526678 12.177258 4.283543 12 6 0 -0.105719 10.428688 5.104400 13 6 0 -0.056823 9.192875 4.166633 14 6 0 -1.345881 8.330517 4.365780 15 6 0 -1.351001 7.105461 3.440798 16 6 0 -1.469451 7.876117 5.796969 17 6 0 -2.189796 7.236968 8.030573 18 6 0 -0.870083 7.019974 7.764924 19 6 0 2.981395 4.724891 11.288175 20 6 0 0.124258 6.439266 8.684710 21 6 0 -0.111560 6.383583 10.062090 22 6 0 0.818903 5.820974 10.917634 23 6 0 2.013436 5.307978 10.404195 24 6 0 2.263969 5.367264 9.031234 25 6 0 1.324863 5.929056 8.182994 26 6 0 0.055938 9.654897 2.717223 27 6 0 1.166454 9.314386 1.949508 28 6 0 1.262925 9.758391 0.642241 29 6 0 0.289393 10.541642 0.048768 30 6 0 -0.823589 10.889375 0.803624 31 6 0 -0.916898 10.443659 2.108422 32 1 0 3.998566 11.804310 6.164284 33 1 0 0.904262 12.576096 3.495520 34 1 0 0.953514 8.014722 5.316074 35 1 0 -2.208344 8.957920 4.130491 36 1 0 -2.739657 7.013069 8.931717 37 1 0 -1.023457 6.799387 10.475495 38 1 0 0.630583 5.783614 11.984238 39 1 0 3.191676 4.971065 8.634993 40 1 0 1.514416 5.970960 7.117698 41 1 0 1.950180 8.707165 2.381143 42 1 0 0.405472 10.868389 -0.977343 43 1 0 -1.620071 11.499984 0.395494 44 1 0 -0.926510 11.086829 4.818667 45 1 0 -0.258436 10.105045 6.133493 46 1 0 -0.459418 6.501160 3.614703 47 1 0 -2.233406 6.489507 3.626989 48 1 0 -1.363267 7.411807 2.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895834 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655786 4.232947 4.793052 0.000000 5 N 5.465203 3.901384 5.602821 2.833729 0.000000 6 N 5.932150 5.201282 6.241935 3.090308 1.352038 7 N 7.649784 5.378868 5.653005 4.465235 2.188366 8 N 2.552095 5.244561 7.431876 2.784459 4.357114 9 N 9.344776 12.672394 13.210574 9.039205 10.130014 10 C 7.215386 5.880024 6.218381 4.049763 2.082439 11 C 6.631105 4.071525 5.225782 3.778739 1.345560 12 C 4.111973 3.001379 5.819801 2.422203 1.446413 13 C 4.042791 2.872116 4.880185 1.404412 2.497363 14 C 2.845143 2.993075 5.875741 2.436861 3.846912 15 C 3.701627 3.809255 5.599705 2.949531 5.052506 16 C 1.736779 4.211305 7.169751 2.945725 4.263206 17 C 1.719412 6.317019 9.540368 5.003183 5.931284 18 C 2.541085 6.331333 8.806092 4.104948 5.332736 19 C 8.190890 11.560393 12.310123 8.009561 9.135768 20 C 3.986165 7.617635 9.514755 4.782755 6.031355 21 C 4.702631 8.695747 10.862716 6.098508 7.015196 22 C 6.074936 9.921718 11.666152 6.984905 7.919262 23 C 6.761096 10.196342 11.260774 6.791579 7.966021 24 C 6.291546 9.298343 9.966229 5.639271 7.112511 25 C 4.977205 7.980680 9.022038 4.504097 6.096253 26 C 5.266803 2.371879 3.619182 2.355671 3.026416 27 C 6.425762 3.620458 2.345400 2.647563 3.662675 28 C 7.587080 4.073152 1.343353 4.030718 4.681024 29 C 7.825932 3.614677 2.347564 4.941177 5.159371 30 C 6.909560 2.344417 3.603892 4.791504 4.726950 31 C 5.596044 1.358424 4.058273 3.678795 3.697539 32 H 7.992286 6.954061 6.883912 4.778988 3.124257 33 H 6.832285 3.481862 4.982751 4.259369 2.135149 34 H 4.152555 4.778169 5.741804 0.975147 3.181422 35 H 2.840390 2.272332 6.215559 3.353165 4.125902 36 H 2.455740 7.228294 10.618626 6.066306 6.858890 37 H 4.426722 8.696488 11.380495 6.595522 7.263634 38 H 6.773533 10.779282 12.710957 8.004467 8.764640 39 H 7.115390 9.744823 9.815294 5.826398 7.440644 40 H 4.916535 7.368583 8.018386 3.656665 5.603582 41 H 6.572210 4.508162 2.587091 2.252230 3.767844 42 H 8.857834 4.504469 2.586076 5.983498 6.127137 43 H 7.341149 2.553451 4.504704 5.757969 5.456440 44 H 4.192028 2.293608 6.120140 3.357229 2.075654 45 H 3.519870 3.815270 6.768394 2.735861 2.038679 46 H 4.202095 4.644713 5.474530 2.605858 5.162414 47 H 3.441701 4.395135 6.574609 3.930898 5.958363 48 H 4.593712 3.481210 4.884396 3.352519 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257682 0.000000 8 N 4.405774 6.398029 0.000000 9 N 9.120972 11.183633 7.630402 0.000000 10 C 1.317228 1.358431 5.693061 9.864956 0.000000 11 C 2.201806 1.316914 5.648001 11.285116 2.085397 12 C 2.432745 3.601248 3.367184 10.032865 3.470695 13 C 3.305902 4.409358 2.975198 10.018137 4.293866 14 C 4.603985 5.896060 2.478612 10.050280 5.722237 15 C 5.734258 6.926682 3.180200 10.370833 6.775096 16 C 4.694271 6.421756 1.299494 8.886874 5.964211 17 C 6.013423 8.036876 2.302590 7.750879 7.326231 18 C 5.212058 7.342995 1.381418 6.859046 6.510149 19 C 8.191209 10.315448 6.490324 1.156906 9.021799 20 C 5.585390 7.821871 2.466974 5.385415 6.794294 21 C 6.483456 8.736062 3.729484 4.826091 7.647349 22 C 7.202652 9.446430 4.874343 3.504856 8.253467 23 C 7.133403 9.328716 5.087711 2.591601 8.087260 24 C 6.322823 8.473533 4.253277 3.507912 7.279056 25 C 5.497000 7.681163 2.874718 4.829508 6.591772 26 C 4.055340 4.388740 4.436092 11.362542 4.686218 27 C 4.435898 4.483455 5.202354 11.549753 4.812298 28 C 5.526263 5.073454 6.548389 12.868140 5.673254 29 C 6.217032 5.551837 7.214574 13.945316 6.354980 30 C 5.952531 5.471609 6.687909 13.800507 6.259732 31 C 4.938819 4.910857 5.360952 12.572987 5.474817 32 H 2.097376 2.149940 6.306088 9.547528 1.080732 33 H 3.230637 2.143582 6.153164 12.238752 3.144724 34 H 3.183379 4.948450 1.961205 8.168746 4.305853 35 H 5.087976 6.147956 3.317773 10.941569 6.150212 36 H 6.884290 8.930841 3.344342 7.699989 8.181713 37 H 6.847131 9.059516 4.065109 5.629831 8.038577 38 H 8.028099 10.252991 5.831564 3.483624 9.046523 39 H 6.588050 8.618541 4.893819 3.489404 7.420824 40 H 5.097320 7.171906 2.528046 5.643668 6.169299 41 H 4.220445 4.524287 4.955781 10.755287 4.599007 42 H 7.165143 6.279496 8.287541 14.949235 7.182939 43 H 6.744877 6.151122 7.440581 14.702868 7.030049 44 H 3.259613 3.965352 4.086845 10.966457 4.120352 45 H 2.507177 4.178443 2.754725 9.210434 3.736053 46 H 5.621549 6.933411 3.006132 9.654318 6.640437 47 H 6.627314 7.918420 3.469810 10.538747 7.732030 48 H 6.095213 6.952795 4.188041 11.338023 6.996785 11 12 13 14 15 11 C 0.000000 12 C 2.529036 0.000000 13 C 3.380486 1.552106 0.000000 14 C 4.801643 2.546740 1.563647 0.000000 15 C 5.891891 3.919456 2.561060 1.535051 0.000000 16 C 5.455920 2.975741 2.527323 1.506668 2.481830 17 C 7.229030 4.805511 4.827543 3.916471 4.667644 18 C 6.667987 4.391124 4.281423 3.673973 4.351626 19 C 10.330482 8.961175 8.939240 8.924427 9.274594 20 C 7.366248 5.365352 5.294164 4.938754 5.488061 21 C 8.345185 6.398563 6.530814 6.145083 6.774868 22 C 9.214905 7.475269 7.596883 7.342403 7.890594 23 C 9.213378 7.668137 7.634499 7.542096 7.939728 24 C 8.334278 6.830334 6.609517 6.601389 6.880575 25 C 7.367936 5.636576 5.356558 5.241278 5.570690 26 C 3.313418 2.514657 1.525440 2.537089 3.000443 27 C 3.711269 3.579586 2.535116 3.621905 3.666179 28 C 4.379448 4.715225 3.805638 4.765442 4.658601 29 C 4.705255 5.072305 4.346935 5.118573 5.099421 30 C 4.392293 4.384546 3.843940 4.416956 4.642290 31 C 3.702375 3.103887 2.557425 3.121708 3.620392 32 H 3.128339 4.456551 5.220764 6.623062 7.623281 33 H 1.080487 2.867040 3.580540 4.883179 5.917521 34 H 4.326817 2.644620 1.931331 2.507987 3.107121 35 H 4.933351 2.744574 2.164614 1.092172 2.154604 36 H 8.153281 5.766493 5.886865 4.952379 5.664548 37 H 8.588653 6.546964 6.816517 6.306895 7.048966 38 H 10.048999 8.333728 8.556316 8.272486 8.869291 39 H 8.581174 7.288590 6.952888 7.078242 7.222964 40 H 6.822809 5.152625 4.643093 4.617559 4.797634 41 H 3.979953 3.821844 2.729825 3.865833 3.819178 42 H 5.535987 6.119007 5.429691 6.169035 6.063397 43 H 5.047539 5.061100 4.689135 5.087620 5.353327 44 H 2.737430 1.090179 2.183706 2.824577 4.234384 45 H 3.301971 1.089541 2.177439 2.730621 4.176339 46 H 6.050621 4.215422 2.777056 2.167136 1.091028 47 H 6.849804 4.714546 3.512397 2.173208 1.092111 48 H 5.885034 4.246418 2.832500 2.175841 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432364 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739095 6.607853 5.702156 0.000000 20 C 3.597707 2.533588 1.473751 4.228515 0.000000 21 C 4.718346 3.028926 2.501465 3.717649 1.398531 22 C 5.973390 4.403684 3.772248 2.452564 2.418836 23 C 6.320789 5.198293 4.267478 1.434697 2.793821 24 C 5.540147 4.932863 3.762615 2.453798 2.418187 25 C 4.158407 3.753224 2.486497 3.719713 1.397671 26 C 3.869845 6.254709 5.768848 10.311376 6.779074 27 C 4.880529 7.249788 6.575018 10.562584 7.396988 28 C 6.130257 8.536176 7.923462 11.900637 8.774649 29 C 6.575740 8.987572 8.560699 12.938536 9.562230 30 C 5.867739 8.211905 7.964554 12.743806 9.100187 31 C 4.528020 6.853831 6.612096 11.496471 7.769603 32 H 6.742761 7.914509 7.011109 8.798129 7.081420 33 H 5.746389 7.658079 7.228180 11.255282 8.074452 34 H 2.474112 4.225376 3.211213 7.113458 3.810175 35 H 2.119766 4.262940 4.330782 9.802263 5.703118 36 H 3.490691 1.079139 2.203807 6.596900 2.931258 37 H 4.821500 2.743987 2.723854 4.582884 2.157278 38 H 6.860832 5.069343 4.645772 2.670527 3.401930 39 H 6.182217 5.870253 4.631731 2.672863 3.401049 40 H 3.778545 4.019614 2.684244 4.593212 2.146479 41 H 4.904323 7.156601 6.307582 9.811072 6.943509 42 H 7.639393 10.053117 9.636625 13.957824 10.632566 43 H 6.506230 8.763123 8.656874 13.628128 9.867353 44 H 3.400078 5.170460 5.022242 9.879297 6.135980 45 H 2.558892 3.943974 3.543069 8.124857 4.482533 46 H 2.770010 4.799534 4.202635 8.595144 5.103869 47 H 2.686099 4.466783 4.388912 9.434076 5.580470 48 H 3.436651 5.700043 5.408246 10.257248 6.537438 21 22 23 24 25 21 C 0.000000 22 C 1.383563 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783152 2.406992 1.384573 0.000000 26 C 8.042178 9.084483 9.045277 7.945183 6.735481 27 C 8.719915 9.630784 9.394169 8.181391 7.095202 28 C 10.100104 11.012907 10.754775 9.521517 8.457576 29 C 10.849739 11.861591 11.730235 10.552621 9.408175 30 C 10.321257 11.431521 11.461749 10.378839 9.147443 31 C 8.966249 10.098734 10.187341 9.154945 7.893513 32 H 7.840300 8.276769 8.007491 7.256982 6.763319 33 H 9.082893 10.036271 10.088885 9.190222 8.144473 34 H 5.130270 6.017319 5.859938 4.746445 3.564706 35 H 6.797616 8.066596 8.396718 7.543983 6.170927 36 H 2.929316 4.245975 5.259983 5.268287 4.272703 37 H 1.084137 2.132386 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400419 2.152170 1.083800 2.146402 40 H 3.388731 3.865973 3.389636 2.141938 1.082839 41 H 8.285334 9.081937 8.713659 7.448296 6.463001 42 H 11.926856 12.928178 12.768834 11.570998 10.447681 43 H 11.040663 12.203081 12.317362 11.281490 10.017635 44 H 7.090709 8.244580 8.557834 7.787060 6.556675 45 H 5.413384 6.511677 6.812646 6.099672 4.913875 46 H 6.457835 7.445103 7.323653 6.167768 4.937635 47 H 6.776723 7.932026 8.084690 7.119809 5.807974 48 H 7.837827 8.941686 8.944256 7.835606 6.553092 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402723 1.383978 0.000000 29 C 2.821607 2.426562 1.383277 0.000000 30 C 2.441182 2.784585 2.378804 1.389048 0.000000 31 C 1.392549 2.375051 2.714941 2.388914 1.381980 32 H 5.660964 5.655521 6.493263 7.263045 7.268216 33 H 3.139873 3.619068 4.026078 4.049342 3.616187 34 H 3.201537 3.615001 4.998083 5.879701 5.637724 35 H 2.758637 4.033983 4.985815 5.040568 4.088534 36 H 7.308525 8.324963 9.605877 10.026602 9.206681 37 H 8.337254 9.154965 10.520272 11.155477 10.503002 38 H 10.059553 10.651259 12.034933 12.853430 12.376977 39 H 8.172584 8.225671 9.514339 10.638506 10.605616 40 H 5.921379 6.165206 7.505959 8.506561 8.338142 41 H 2.144597 1.081319 2.145035 3.400513 3.865799 42 H 3.904427 3.400070 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726115 3.969147 4.899072 4.952533 4.021213 45 H 3.460110 4.490120 5.708638 6.124916 5.416833 46 H 3.319205 3.651106 4.734084 5.440782 5.224100 47 H 4.011043 4.727889 5.640803 5.965566 5.414593 48 H 2.674024 3.196311 3.933216 4.245567 3.861656 31 32 33 34 35 31 C 0.000000 32 H 6.516377 0.000000 33 H 3.128571 4.158445 0.000000 34 H 4.437027 4.934853 4.911515 0.000000 35 H 2.822059 7.124884 4.814842 3.506077 0.000000 36 H 7.851672 8.718849 8.589392 5.264570 5.207352 37 H 9.126882 8.297982 9.263181 5.657303 6.806048 38 H 11.029164 9.025739 10.875249 7.038930 8.934040 39 H 9.456520 7.310862 9.459542 5.028761 8.083672 40 H 7.142070 6.411550 7.557796 2.781622 5.630655 41 H 3.363023 5.300975 4.159857 3.175947 4.518453 42 H 3.383933 8.049167 4.813685 6.931872 6.047470 43 H 2.131759 8.058575 4.140101 6.556104 4.556134 44 H 2.785532 5.155757 2.705617 3.635897 2.578553 45 H 4.092606 4.583722 3.796954 2.550774 3.021598 46 H 4.245170 7.382234 6.227253 2.679909 3.059486 47 H 4.435601 8.574524 6.849001 3.916088 2.519367 48 H 3.077764 7.890644 5.746830 3.777898 2.474231 36 37 38 39 40 36 H 0.000000 37 H 2.318243 0.000000 38 H 4.710410 2.458444 0.000000 39 H 6.280011 4.949500 4.293819 0.000000 40 H 4.740653 4.289742 4.949694 2.472888 0.000000 41 H 8.232531 8.831799 10.124620 7.389884 5.487410 42 H 11.088047 12.237896 13.925092 11.616296 9.525977 43 H 9.708398 11.138132 13.116452 11.561532 9.251116 44 H 6.066317 7.098680 9.049532 8.302190 6.116844 45 H 4.852508 5.510501 7.327779 6.672220 4.604597 46 H 5.807941 6.890395 8.470661 6.393355 4.055626 47 H 5.354489 6.961468 8.862524 7.537724 5.147826 48 H 6.693425 8.112301 9.930207 8.103157 5.716231 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951103 4.496241 0.000000 45 H 4.572984 7.182440 6.060077 1.771720 0.000000 46 H 3.492033 6.395906 6.057943 4.764039 4.401441 47 H 4.896176 6.880273 5.993632 4.925795 4.822363 48 H 3.557673 5.141874 4.557533 4.424710 4.739393 46 47 48 46 H 0.000000 47 H 1.774068 0.000000 48 H 1.771326 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5211712841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000080 -0.000001 0.000010 Rot= 1.000000 0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1462. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1652 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3047 2476. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000073 -0.000000658 -0.000000507 2 9 -0.000000202 0.000000105 0.000000019 3 9 0.000000316 0.000000981 0.000000777 4 8 -0.000000358 0.000000671 -0.000000099 5 7 0.000000493 -0.000000799 0.000001108 6 7 -0.000001243 -0.000000233 -0.000000101 7 7 -0.000000203 0.000000015 0.000000225 8 7 0.000000573 -0.000000430 -0.000000056 9 7 0.000000067 -0.000000467 0.000000540 10 6 -0.000000938 0.000001201 0.000001009 11 6 -0.000000079 0.000001395 0.000000333 12 6 -0.000000183 0.000001180 0.000000568 13 6 0.000000703 -0.000001029 -0.000000165 14 6 -0.000000375 0.000000121 -0.000000638 15 6 0.000000836 -0.000000420 -0.000000747 16 6 -0.000000091 -0.000000232 -0.000000556 17 6 0.000000104 -0.000000849 -0.000000117 18 6 -0.000000481 -0.000000249 -0.000000361 19 6 -0.000001058 0.000000311 -0.000000677 20 6 -0.000000275 -0.000000329 -0.000000483 21 6 -0.000000426 -0.000000565 -0.000000007 22 6 -0.000000704 -0.000000376 0.000000195 23 6 0.000000094 -0.000000479 -0.000000108 24 6 0.000000359 -0.000000321 0.000000138 25 6 -0.000000333 0.000000156 -0.000000085 26 6 0.000000449 0.000000257 0.000000004 27 6 -0.000000287 0.000000766 0.000000556 28 6 0.000001396 0.000000449 -0.000000802 29 6 0.000000250 0.000000510 0.000000883 30 6 0.000000118 0.000000399 -0.000000100 31 6 0.000000660 -0.000000258 -0.000000293 32 1 -0.000000698 0.000000278 0.000000932 33 1 -0.000000344 0.000000103 0.000000652 34 1 -0.000000146 0.000000131 0.000000016 35 1 0.000000511 -0.000000468 -0.000000267 36 1 -0.000000435 -0.000000708 -0.000000618 37 1 -0.000000457 -0.000000752 -0.000000482 38 1 -0.000000584 -0.000000615 -0.000000363 39 1 -0.000000091 0.000000161 0.000000082 40 1 0.000000077 -0.000000019 -0.000000076 41 1 0.000000553 0.000000353 0.000000311 42 1 0.000000726 0.000000650 0.000000106 43 1 0.000000456 0.000000198 -0.000000032 44 1 -0.000000126 -0.000000220 0.000000383 45 1 -0.000000263 -0.000000250 -0.000000124 46 1 0.000000494 0.000000080 -0.000000261 47 1 0.000000538 -0.000000052 -0.000000538 48 1 0.000000534 0.000000307 -0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001396 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 0.000001166 RMS 0.000000200 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 16 DE= -1.03D-10 DEPred=-6.43D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 1.61D-04 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00289 0.00314 0.00398 0.00784 Eigenvalues --- 0.00985 0.01117 0.01299 0.01544 0.01645 Eigenvalues --- 0.01815 0.01895 0.01999 0.02112 0.02125 Eigenvalues --- 0.02176 0.02183 0.02212 0.02214 0.02223 Eigenvalues --- 0.02231 0.02238 0.02244 0.02248 0.02263 Eigenvalues --- 0.02271 0.02281 0.02296 0.02303 0.02321 Eigenvalues --- 0.02394 0.02501 0.02527 0.02765 0.03310 Eigenvalues --- 0.04392 0.04750 0.04990 0.05109 0.05418 Eigenvalues --- 0.05555 0.05615 0.05936 0.06558 0.06792 Eigenvalues --- 0.07110 0.08242 0.08794 0.09560 0.12687 Eigenvalues --- 0.15280 0.15668 0.15894 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16004 0.16009 Eigenvalues --- 0.16023 0.16094 0.16287 0.16981 0.17537 Eigenvalues --- 0.19032 0.19326 0.20552 0.22026 0.22354 Eigenvalues --- 0.22537 0.22991 0.23512 0.23629 0.23701 Eigenvalues --- 0.24049 0.24442 0.24839 0.24887 0.24990 Eigenvalues --- 0.25007 0.25229 0.25474 0.25876 0.26546 Eigenvalues --- 0.28438 0.28875 0.29519 0.30245 0.30714 Eigenvalues --- 0.32357 0.33415 0.34024 0.34553 0.34695 Eigenvalues --- 0.34727 0.34963 0.35038 0.35105 0.35482 Eigenvalues --- 0.35533 0.35554 0.35582 0.35584 0.35689 Eigenvalues --- 0.35714 0.35996 0.36053 0.36217 0.36563 Eigenvalues --- 0.38560 0.39232 0.40581 0.42252 0.42801 Eigenvalues --- 0.43394 0.44330 0.46088 0.46344 0.46968 Eigenvalues --- 0.47052 0.47139 0.47295 0.47803 0.48219 Eigenvalues --- 0.48504 0.48653 0.49310 0.51779 0.52351 Eigenvalues --- 0.53086 0.53933 0.54110 0.56210 0.60396 Eigenvalues --- 0.65984 0.66981 1.30919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.83383381D-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= 2.32682422D-03 Quartic linear search produced a step of -0.03124. 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 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73333 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18623 0.00000 0.00000 0.00000 0.00000 2.18623 R16 2.04229 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0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10700 -0.00000 -0.00000 -0.00000 -0.00000 2.10700 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 -0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 -0.00000 -0.00000 1.92950 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 -0.00000 0.00000 -0.00000 1.96770 A16 1.90274 -0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 -0.00000 -0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91620 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 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D100 0.00360 0.00000 -0.00000 0.00000 0.00000 0.00360 D101 -3.12467 0.00000 0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 0.00000 0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13659 0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 -0.00000 0.00000 0.00000 3.12376 D107 -3.13786 0.00000 -0.00000 -0.00000 -0.00000 -3.13786 D108 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 -0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 -0.00000 -0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 -0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 -0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 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=-2.354535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972945 7.928210 6.664837 2 9 0 -2.016159 10.804510 2.820271 3 9 0 2.344742 9.414241 -0.075971 4 8 0 1.087827 8.427468 4.442854 5 7 0 1.127856 11.183926 5.098873 6 7 0 2.113238 10.903752 5.981217 7 7 0 2.743688 12.571491 4.596185 8 7 0 -0.486055 7.382794 6.488524 9 7 0 3.760034 4.253307 12.002149 10 6 0 3.054923 11.759033 5.639438 11 6 0 1.526685 12.177254 4.283541 12 6 0 -0.105715 10.428688 5.104401 13 6 0 -0.056823 9.192874 4.166632 14 6 0 -1.345883 8.330519 4.365781 15 6 0 -1.351006 7.105465 3.440795 16 6 0 -1.469451 7.876116 5.796969 17 6 0 -2.189796 7.236968 8.030575 18 6 0 -0.870083 7.019975 7.764925 19 6 0 2.981396 4.724897 11.288177 20 6 0 0.124258 6.439267 8.684711 21 6 0 -0.111572 6.383561 10.062089 22 6 0 0.818891 5.820954 10.917634 23 6 0 2.013437 5.307983 10.404197 24 6 0 2.263981 5.367293 9.031239 25 6 0 1.324874 5.929083 8.182999 26 6 0 0.055936 9.654897 2.717223 27 6 0 1.166450 9.314382 1.949506 28 6 0 1.262921 9.758386 0.642238 29 6 0 0.289390 10.541640 0.048767 30 6 0 -0.823591 10.889375 0.803623 31 6 0 -0.916899 10.443660 2.108422 32 1 0 3.998572 11.804301 6.164283 33 1 0 0.904270 12.576093 3.495520 34 1 0 0.953509 8.014716 5.316069 35 1 0 -2.208345 8.957924 4.130494 36 1 0 -2.739658 7.013072 8.931719 37 1 0 -1.023479 6.799344 10.475492 38 1 0 0.630562 5.783575 11.984235 39 1 0 3.191697 4.971113 8.635000 40 1 0 1.514435 5.971004 7.117705 41 1 0 1.950174 8.707159 2.381140 42 1 0 0.405469 10.868386 -0.977344 43 1 0 -1.620072 11.499986 0.395494 44 1 0 -0.926505 11.086832 4.818673 45 1 0 -0.258428 10.105043 6.133494 46 1 0 -0.459425 6.501162 3.614697 47 1 0 -2.233413 6.489513 3.626986 48 1 0 -1.363274 7.411816 2.393483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895838 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655785 4.232947 4.793050 0.000000 5 N 5.465207 3.901386 5.602822 2.833729 0.000000 6 N 5.932153 5.201283 6.241936 3.090309 1.352037 7 N 7.649789 5.378869 5.653002 4.465233 2.188366 8 N 2.552095 5.244563 7.431876 2.784459 4.357114 9 N 9.344775 12.672394 13.210575 9.039207 10.130008 10 C 7.215389 5.880025 6.218385 4.049766 2.082438 11 C 6.631110 4.071527 5.225783 3.778740 1.345560 12 C 4.111977 3.001382 5.819802 2.422204 1.446413 13 C 4.042792 2.872117 4.880185 1.404411 2.497363 14 C 2.845144 2.993076 5.875740 2.436859 3.846913 15 C 3.701626 3.809254 5.599700 2.949529 5.052506 16 C 1.736779 4.211308 7.169750 2.945724 4.263209 17 C 1.719411 6.317022 9.540368 5.003184 5.931286 18 C 2.541084 6.331335 8.806092 4.104949 5.332737 19 C 8.190889 11.560393 12.310124 8.009562 9.135762 20 C 3.986164 7.617637 9.514756 4.782757 6.031354 21 C 4.702629 8.695756 10.862724 6.098518 7.015212 22 C 6.074934 9.921725 11.666159 6.984914 7.919274 23 C 6.761096 10.196343 11.260775 6.791580 7.966017 24 C 6.291546 9.298337 9.966223 5.639264 7.112489 25 C 4.977205 7.980673 9.022031 4.504088 6.096230 26 C 5.266804 2.371879 3.619182 2.355670 3.026417 27 C 6.425761 3.620458 2.345400 2.647562 3.662676 28 C 7.587081 4.073152 1.343353 4.030717 4.681025 29 C 7.825932 3.614677 2.347564 4.941176 5.159373 30 C 6.909562 2.344417 3.603892 4.791504 4.726952 31 C 5.596046 1.358424 4.058273 3.678794 3.697542 32 H 7.992288 6.954062 6.883917 4.778990 3.124255 33 H 6.832289 3.481863 4.982752 4.259369 2.135149 34 H 4.152553 4.778168 5.741803 0.975147 3.181424 35 H 2.840390 2.272334 6.215559 3.353163 4.125903 36 H 2.455740 7.228296 10.618626 6.066307 6.858892 37 H 4.426719 8.696503 11.380508 6.595538 7.263665 38 H 6.773530 10.779293 12.710968 8.004479 8.764662 39 H 7.115390 9.744813 9.815281 5.826384 7.440610 40 H 4.916536 7.368570 8.018371 3.656644 5.603542 41 H 6.572208 4.508162 2.587092 2.252229 3.767845 42 H 8.857835 4.504469 2.586076 5.983497 6.127138 43 H 7.341152 2.553452 4.504704 5.757969 5.456443 44 H 4.192031 2.293614 6.120144 3.357229 2.075653 45 H 3.519876 3.815274 6.768394 2.735859 2.038679 46 H 4.202095 4.644712 5.474524 2.605857 5.162414 47 H 3.441700 4.395133 6.574604 3.930897 5.958363 48 H 4.593710 3.481205 4.884392 3.352517 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405773 6.398028 0.000000 9 N 9.120965 11.183625 7.630401 0.000000 10 C 1.317228 1.358431 5.693061 9.864948 0.000000 11 C 2.201807 1.316914 5.648002 11.285110 2.085396 12 C 2.432744 3.601247 3.367184 10.032860 3.470694 13 C 3.305902 4.409357 2.975199 10.018137 4.293867 14 C 4.603985 5.896059 2.478613 10.050282 5.722238 15 C 5.734258 6.926679 3.180204 10.370840 6.775097 16 C 4.694272 6.421758 1.299494 8.886874 5.964212 17 C 6.013425 8.036879 2.302590 7.750879 7.326233 18 C 5.212058 7.342996 1.381418 6.859046 6.510149 19 C 8.191202 10.315440 6.490324 1.156906 9.021792 20 C 5.585387 7.821869 2.466975 5.385415 6.794291 21 C 6.483473 8.736080 3.729487 4.826091 7.647368 22 C 7.202665 9.446444 4.874345 3.504856 8.253482 23 C 7.133397 9.328710 5.087711 2.591600 8.087254 24 C 6.322796 8.473506 4.253275 3.507912 7.279028 25 C 5.496972 7.681136 2.874714 4.829508 6.591744 26 C 4.055341 4.388739 4.436093 11.362543 4.686220 27 C 4.435899 4.483453 5.202354 11.549754 4.812303 28 C 5.526264 5.073452 6.548390 12.868141 5.673259 29 C 6.217033 5.551836 7.214574 13.945316 6.354984 30 C 5.952533 5.471610 6.687910 13.800508 6.259736 31 C 4.938821 4.910858 5.360953 12.572988 5.474820 32 H 2.097375 2.149941 6.306087 9.547518 1.080732 33 H 3.230637 2.143582 6.153165 12.238746 3.144723 34 H 3.183382 4.948451 1.961203 8.168748 4.305859 35 H 5.087976 6.147956 3.317774 10.941569 6.150213 36 H 6.884291 8.930844 3.344343 7.699990 8.181714 37 H 6.847165 9.059552 4.065114 5.629831 8.038613 38 H 8.028124 10.253018 5.831567 3.483624 9.046550 39 H 6.588008 8.618497 4.893815 3.489405 7.420779 40 H 5.097272 7.171859 2.528038 5.643668 6.169251 41 H 4.220446 4.524284 4.955780 10.755288 4.599012 42 H 7.165144 6.279495 8.287542 14.949235 7.182943 43 H 6.744879 6.151123 7.440583 14.702869 7.030052 44 H 3.259611 3.965354 4.086844 10.966451 4.120350 45 H 2.507175 4.178443 2.754724 9.210428 3.736050 46 H 5.621549 6.933408 3.006137 9.654327 6.640439 47 H 6.627314 7.918418 3.469814 10.538756 7.732031 48 H 6.095210 6.952789 4.188044 11.338031 6.996785 11 12 13 14 15 11 C 0.000000 12 C 2.529036 0.000000 13 C 3.380487 1.552107 0.000000 14 C 4.801644 2.546741 1.563647 0.000000 15 C 5.891891 3.919457 2.561059 1.535051 0.000000 16 C 5.455923 2.975744 2.527324 1.506669 2.481831 17 C 7.229033 4.805514 4.827545 3.916472 4.667648 18 C 6.667988 4.391124 4.281424 3.673975 4.351631 19 C 10.330476 8.961171 8.939240 8.924428 9.274601 20 C 7.366247 5.365351 5.294165 4.938755 5.488067 21 C 8.345201 6.398575 6.530823 6.145087 6.774871 22 C 9.214918 7.475278 7.596890 7.342407 7.890598 23 C 9.213373 7.668134 7.634500 7.542097 7.939735 24 C 8.334256 6.830318 6.609509 6.601388 6.880584 25 C 7.367913 5.636559 5.356549 5.241277 5.570700 26 C 3.313419 2.514658 1.525440 2.537089 3.000441 27 C 3.711271 3.579588 2.535116 3.621904 3.666175 28 C 4.379450 4.715227 3.805638 4.765441 4.658597 29 C 4.705257 5.072307 4.346935 5.118572 5.099417 30 C 4.392296 4.384549 3.843941 4.416956 4.642286 31 C 3.702377 3.103890 2.557425 3.121708 3.620388 32 H 3.128339 4.456548 5.220765 6.623063 7.623281 33 H 1.080487 2.867039 3.580539 4.883179 5.917519 34 H 4.326820 2.644621 1.931330 2.507984 3.107118 35 H 4.933352 2.744576 2.164614 1.092171 2.154604 36 H 8.153283 5.766495 5.886867 4.952380 5.664551 37 H 8.588685 6.546987 6.816533 6.306901 7.048967 38 H 10.049022 8.333744 8.556327 8.272490 8.869293 39 H 8.581138 7.288565 6.952875 7.078239 7.222976 40 H 6.822769 5.152594 4.643074 4.617555 4.797648 41 H 3.979954 3.821845 2.729825 3.865831 3.819174 42 H 5.535989 6.119009 5.429691 6.169035 6.063393 43 H 5.047542 5.061103 4.689136 5.087620 5.353323 44 H 2.737431 1.090179 2.183707 2.824580 4.234386 45 H 3.301971 1.089541 2.177439 2.730623 4.176340 46 H 6.050621 4.215423 2.777055 2.167137 1.091028 47 H 6.849804 4.714548 3.512396 2.173208 1.092111 48 H 5.885031 4.246417 2.832497 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607852 5.702156 0.000000 20 C 3.597707 2.533588 1.473751 4.228515 0.000000 21 C 4.718348 3.028923 2.501465 3.717649 1.398531 22 C 5.973392 4.403681 3.772249 2.452564 2.418836 23 C 6.320789 5.198292 4.267478 1.434696 2.793821 24 C 5.540146 4.932864 3.762615 2.453798 2.418187 25 C 4.158405 3.753226 2.486497 3.719713 1.397671 26 C 3.869846 6.254710 5.768849 10.311376 6.779075 27 C 4.880528 7.249788 6.575019 10.562584 7.396989 28 C 6.130257 8.536177 7.923463 11.900638 8.774650 29 C 6.575740 8.987573 8.560700 12.938537 9.562231 30 C 5.867740 8.211907 7.964555 12.743806 9.100189 31 C 4.528021 6.853833 6.612098 11.496472 7.769604 32 H 6.742761 7.914510 7.011108 8.798119 7.081416 33 H 5.746391 7.658082 7.228181 11.255276 8.074451 34 H 2.474108 4.225376 3.211214 7.113460 3.810177 35 H 2.119766 4.262940 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203807 6.596901 2.931259 37 H 4.821504 2.743981 2.723854 4.582883 2.157278 38 H 6.860834 5.069340 4.645772 2.670527 3.401931 39 H 6.182214 5.870256 4.631731 2.672863 3.401049 40 H 3.778541 4.019618 2.684243 4.593211 2.146479 41 H 4.904321 7.156600 6.307582 9.811072 6.943509 42 H 7.639393 10.053119 9.636626 13.957825 10.632567 43 H 6.506232 8.763125 8.656875 13.628128 9.867354 44 H 3.400081 5.170460 5.022241 9.879291 6.135976 45 H 2.558895 3.943977 3.543069 8.124851 4.482530 46 H 2.770011 4.799538 4.202641 8.595153 5.103877 47 H 2.686100 4.466787 4.388917 9.434084 5.580477 48 H 3.436651 5.700045 5.408250 10.257255 6.537443 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783152 2.406992 1.384573 0.000000 26 C 8.042186 9.084490 9.045278 7.945176 6.735473 27 C 8.719923 9.630792 9.394170 8.181384 7.095194 28 C 10.100112 11.012914 10.754776 9.521511 8.457569 29 C 10.849747 11.861598 11.730236 10.552615 9.408168 30 C 10.321266 11.431529 11.461750 10.378833 9.147436 31 C 8.966258 10.098742 10.187342 9.154939 7.893506 32 H 7.840319 8.276784 8.007483 7.256950 6.763288 33 H 9.082908 10.036283 10.088880 9.190202 8.144453 34 H 5.130280 6.017328 5.859940 4.746438 3.564697 35 H 6.797619 8.066598 8.396718 7.543980 6.170924 36 H 2.929310 4.245972 5.259984 5.268292 4.272708 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141938 1.082839 41 H 8.285342 9.081944 8.713659 7.448289 6.462993 42 H 11.926864 12.928186 12.768835 11.570991 10.447675 43 H 11.040672 12.203088 12.317363 11.281485 10.017629 44 H 7.090718 8.244586 8.557829 7.787043 6.556658 45 H 5.413396 6.511684 6.812641 6.099652 4.913854 46 H 6.457840 7.445109 7.323663 6.167781 4.937649 47 H 6.776724 7.932028 8.084698 7.119823 5.807989 48 H 7.837831 8.941691 8.944263 7.835615 6.553101 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426562 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375051 2.714942 2.388914 1.381980 32 H 5.660966 5.655524 6.493268 7.263048 7.268219 33 H 3.139873 3.619069 4.026080 4.049344 3.616190 34 H 3.201536 3.615000 4.998081 5.879700 5.637723 35 H 2.758637 4.033982 4.985815 5.040569 4.088535 36 H 7.308527 8.324964 9.605878 10.026603 9.206682 37 H 8.337269 9.154979 10.520286 11.155491 10.503016 38 H 10.059565 10.651270 12.034944 12.853442 12.376988 39 H 8.172571 8.225658 9.514326 10.638494 10.605604 40 H 5.921363 6.165189 7.505944 8.506546 8.338128 41 H 2.144597 1.081320 2.145035 3.400513 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969151 4.899077 4.952539 4.021220 45 H 3.460111 4.490120 5.708639 6.124918 5.416836 46 H 3.319202 3.651101 4.734079 5.440776 5.224096 47 H 4.011040 4.727884 5.640798 5.965561 5.414588 48 H 2.674019 3.196306 3.933211 4.245561 3.861649 31 32 33 34 35 31 C 0.000000 32 H 6.516379 0.000000 33 H 3.128573 4.158445 0.000000 34 H 4.437026 4.934858 4.911516 0.000000 35 H 2.822060 7.124884 4.814843 3.506073 0.000000 36 H 7.851673 8.718849 8.589394 5.264570 5.207351 37 H 9.126897 8.298018 9.263209 5.657318 6.806053 38 H 11.029175 9.025767 10.875270 7.038943 8.934043 39 H 9.456509 7.310810 9.459509 5.028748 8.083668 40 H 7.142056 6.411497 7.557760 2.781599 5.630649 41 H 3.363023 5.300980 4.159857 3.175946 4.518452 42 H 3.383933 8.049171 4.813687 6.931871 6.047471 43 H 2.131760 8.058578 4.140104 6.556103 4.556136 44 H 2.785538 5.155754 2.705618 3.635897 2.578556 45 H 4.092609 4.583718 3.796954 2.550773 3.021600 46 H 4.245167 7.382236 6.227251 2.679906 3.059485 47 H 4.435598 8.574525 6.849000 3.916085 2.519366 48 H 3.077757 7.890643 5.746825 3.777894 2.474229 36 37 38 39 40 36 H 0.000000 37 H 2.318228 0.000000 38 H 4.710403 2.458444 0.000000 39 H 6.280017 4.949500 4.293819 0.000000 40 H 4.740660 4.289742 4.949694 2.472888 0.000000 41 H 8.232530 8.831812 10.124631 7.389871 5.487392 42 H 11.088048 12.237910 13.925103 11.616284 9.525964 43 H 9.708399 11.138147 13.116464 11.561521 9.251103 44 H 6.066316 7.098700 9.049545 8.302166 6.116815 45 H 4.852511 5.510526 7.327794 6.672192 4.604563 46 H 5.807946 6.890397 8.470665 6.393370 4.055645 47 H 5.354493 6.961463 8.862523 7.537742 5.147848 48 H 6.693428 8.112303 9.930210 8.103168 5.716242 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951108 4.496248 0.000000 45 H 4.572982 7.182442 6.060081 1.771719 0.000000 46 H 3.492028 6.395900 6.057938 4.764042 4.401443 47 H 4.896171 6.880268 5.993628 4.925796 4.822365 48 H 3.557669 5.141868 4.557526 4.424710 4.739393 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724176 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5211383874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000012 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2746 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2207 1159. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000140 -0.000000499 -0.000000677 2 9 0.000000071 -0.000000066 -0.000000062 3 9 0.000000492 0.000000904 0.000000586 4 8 -0.000000086 0.000000483 0.000000166 5 7 0.000000248 -0.000000468 0.000000695 6 7 -0.000001430 0.000000925 0.000000458 7 7 -0.000000956 0.000001343 0.000001537 8 7 0.000000240 -0.000000324 -0.000000058 9 7 -0.000000141 -0.000000319 0.000000323 10 6 0.000000375 -0.000000485 0.000000128 11 6 -0.000000167 0.000000142 -0.000000158 12 6 -0.000000355 0.000000665 0.000000390 13 6 0.000000515 -0.000000560 -0.000000100 14 6 -0.000000190 -0.000000010 -0.000000431 15 6 0.000000676 -0.000000343 -0.000000665 16 6 -0.000000020 -0.000000092 -0.000000328 17 6 -0.000000036 -0.000000757 -0.000000417 18 6 -0.000000138 -0.000000332 -0.000000412 19 6 -0.000000807 0.000000118 -0.000000393 20 6 -0.000000141 -0.000000381 -0.000000394 21 6 -0.000000366 -0.000000542 -0.000000059 22 6 -0.000000548 -0.000000394 -0.000000045 23 6 -0.000000017 -0.000000391 -0.000000140 24 6 0.000000116 -0.000000254 0.000000183 25 6 -0.000000214 -0.000000020 -0.000000083 26 6 0.000000281 0.000000225 -0.000000081 27 6 0.000000056 0.000000647 0.000000440 28 6 0.000001094 0.000000511 -0.000000199 29 6 0.000000368 0.000000486 0.000000480 30 6 0.000000175 0.000000370 0.000000084 31 6 0.000000358 0.000000035 -0.000000029 32 1 -0.000000571 0.000000440 0.000000961 33 1 -0.000000268 0.000000104 0.000000572 34 1 0.000000023 0.000000157 0.000000052 35 1 0.000000259 -0.000000327 -0.000000271 36 1 -0.000000382 -0.000000749 -0.000000661 37 1 -0.000000462 -0.000000703 -0.000000418 38 1 -0.000000578 -0.000000588 -0.000000291 39 1 -0.000000054 0.000000114 0.000000074 40 1 0.000000093 -0.000000035 -0.000000035 41 1 0.000000462 0.000000488 0.000000241 42 1 0.000000679 0.000000661 0.000000135 43 1 0.000000404 0.000000211 -0.000000045 44 1 -0.000000223 -0.000000216 0.000000170 45 1 -0.000000305 -0.000000286 -0.000000099 46 1 0.000000498 0.000000079 -0.000000299 47 1 0.000000542 -0.000000126 -0.000000570 48 1 0.000000570 0.000000159 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001537 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 0.000000671 RMS 0.000000126 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 17 DE= -3.59D-11 DEPred=-2.35D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 5.38D-05 DXMaxT set to 1.26D-01 ITU= 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00224 0.00291 0.00308 0.00472 0.00780 Eigenvalues --- 0.00988 0.01118 0.01297 0.01529 0.01645 Eigenvalues --- 0.01816 0.01895 0.01998 0.02112 0.02126 Eigenvalues --- 0.02175 0.02183 0.02212 0.02215 0.02224 Eigenvalues --- 0.02230 0.02238 0.02242 0.02248 0.02263 Eigenvalues --- 0.02266 0.02277 0.02295 0.02303 0.02321 Eigenvalues --- 0.02401 0.02501 0.02529 0.02992 0.03321 Eigenvalues --- 0.04372 0.04769 0.04969 0.05116 0.05412 Eigenvalues --- 0.05549 0.05617 0.05940 0.06549 0.06772 Eigenvalues --- 0.07141 0.08243 0.08812 0.09552 0.12667 Eigenvalues --- 0.15270 0.15626 0.15888 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16004 0.16009 Eigenvalues --- 0.16020 0.16080 0.16286 0.16957 0.17488 Eigenvalues --- 0.19120 0.19375 0.20550 0.22026 0.22333 Eigenvalues --- 0.22489 0.22975 0.23500 0.23563 0.23703 Eigenvalues --- 0.24038 0.24428 0.24817 0.24887 0.24991 Eigenvalues --- 0.25008 0.25236 0.25494 0.25879 0.26563 Eigenvalues --- 0.28190 0.28864 0.29505 0.30142 0.30759 Eigenvalues --- 0.32459 0.33507 0.34073 0.34539 0.34699 Eigenvalues --- 0.34735 0.34956 0.35003 0.35048 0.35477 Eigenvalues --- 0.35533 0.35556 0.35584 0.35590 0.35686 Eigenvalues --- 0.35735 0.35987 0.36036 0.36219 0.36633 Eigenvalues --- 0.38566 0.39371 0.40465 0.42258 0.42801 Eigenvalues --- 0.43378 0.44190 0.46089 0.46173 0.46918 Eigenvalues --- 0.47053 0.47179 0.47274 0.47789 0.48106 Eigenvalues --- 0.48421 0.48706 0.49441 0.51619 0.52301 Eigenvalues --- 0.53089 0.53936 0.54283 0.56274 0.60209 Eigenvalues --- 0.65788 0.66991 1.30629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.39394947D-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= 2.23546731D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18623 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10700 -0.00000 0.00000 -0.00000 -0.00000 2.10700 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 -0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 -0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 -0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 -0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 0.00000 0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 -0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A57 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A58 2.09651 0.00000 0.00000 -0.00000 -0.00000 2.09651 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0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.157120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972941 7.928212 6.664835 2 9 0 -2.016164 10.804503 2.820267 3 9 0 2.344748 9.414254 -0.075969 4 8 0 1.087828 8.427469 4.442851 5 7 0 1.127851 11.183922 5.098878 6 7 0 2.113226 10.903752 5.981229 7 7 0 2.743678 12.571502 4.596212 8 7 0 -0.486052 7.382788 6.488518 9 7 0 3.760034 4.253307 12.002149 10 6 0 3.054914 11.759033 5.639458 11 6 0 1.526683 12.177256 4.283553 12 6 0 -0.105720 10.428685 5.104399 13 6 0 -0.056824 9.192871 4.166629 14 6 0 -1.345882 8.330513 4.365776 15 6 0 -1.351003 7.105459 3.440789 16 6 0 -1.469450 7.876110 5.796964 17 6 0 -2.189791 7.236973 8.030573 18 6 0 -0.870080 7.019975 7.764921 19 6 0 2.981397 4.724897 11.288176 20 6 0 0.124261 6.439268 8.684708 21 6 0 -0.111553 6.383597 10.062090 22 6 0 0.818910 5.820989 10.917636 23 6 0 2.013439 5.307983 10.404195 24 6 0 2.263967 5.367257 9.031233 25 6 0 1.324861 5.929049 8.182992 26 6 0 0.055936 9.654896 2.717220 27 6 0 1.166452 9.314387 1.949505 28 6 0 1.262924 9.758394 0.642238 29 6 0 0.289391 10.541645 0.048767 30 6 0 -0.823593 10.889375 0.803621 31 6 0 -0.916901 10.443657 2.108419 32 1 0 3.998557 11.804304 6.164311 33 1 0 0.904270 12.576094 3.495529 34 1 0 0.953510 8.014716 5.316067 35 1 0 -2.208346 8.957916 4.130489 36 1 0 -2.739652 7.013080 8.931720 37 1 0 -1.023446 6.799409 10.475494 38 1 0 0.630594 5.783639 11.984240 39 1 0 3.191670 4.971050 8.634991 40 1 0 1.514410 5.970943 7.117695 41 1 0 1.950178 8.707166 2.381139 42 1 0 0.405471 10.868394 -0.977344 43 1 0 -1.620074 11.499984 0.395491 44 1 0 -0.926509 11.086828 4.818670 45 1 0 -0.258436 10.105037 6.133490 46 1 0 -0.459422 6.501156 3.614692 47 1 0 -2.233409 6.489506 3.626978 48 1 0 -1.363270 7.411811 2.393477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895832 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655783 4.232947 4.793050 0.000000 5 N 5.465195 3.901391 5.602821 2.833726 0.000000 6 N 5.932136 5.201287 6.241943 3.090311 1.352037 7 N 7.649775 5.378881 5.653021 4.465240 2.188366 8 N 2.552095 5.244563 7.431876 2.784459 4.357110 9 N 9.344774 12.672395 13.210577 9.039209 10.130003 10 C 7.215373 5.880033 6.218395 4.049767 2.082438 11 C 6.631100 4.071537 5.225786 3.778739 1.345561 12 C 4.111968 3.001382 5.819801 2.422203 1.446413 13 C 4.042788 2.872117 4.880184 1.404411 2.497364 14 C 2.845143 2.993076 5.875742 2.436860 3.846913 15 C 3.701631 3.809254 5.599705 2.949531 5.052507 16 C 1.736779 4.211307 7.169751 2.945723 4.263204 17 C 1.719412 6.317018 9.540368 5.003181 5.931273 18 C 2.541084 6.331332 8.806092 4.104947 5.332726 19 C 8.190888 11.560394 12.310125 8.009564 9.135756 20 C 3.986164 7.617636 9.514756 4.782756 6.031345 21 C 4.702629 8.695744 10.862714 6.098506 7.015178 22 C 6.074935 9.921715 11.666151 6.984904 7.919244 23 C 6.761095 10.196343 11.260776 6.791581 7.966011 24 C 6.291545 9.298348 9.966235 5.639277 7.112508 25 C 4.977203 7.980684 9.022044 4.504103 6.096250 26 C 5.266801 2.371879 3.619182 2.355670 3.026419 27 C 6.425760 3.620458 2.345400 2.647562 3.662677 28 C 7.587080 4.073153 1.343353 4.030717 4.681026 29 C 7.825931 3.614677 2.347564 4.941176 5.159375 30 C 6.909559 2.344417 3.603893 4.791504 4.726957 31 C 5.596042 1.358424 4.058273 3.678794 3.697546 32 H 7.992270 6.954070 6.883932 4.778993 3.124255 33 H 6.832282 3.481874 4.982751 4.259367 2.135149 34 H 4.152551 4.778168 5.741803 0.975147 3.181420 35 H 2.840388 2.272334 6.215561 3.353163 4.125904 36 H 2.455740 7.228290 10.618626 6.066304 6.858876 37 H 4.426720 8.696481 11.380489 6.595517 7.263611 38 H 6.773531 10.779277 12.710954 8.004464 8.764619 39 H 7.115388 9.744831 9.815303 5.826407 7.440647 40 H 4.916533 7.368592 8.018395 3.656676 5.603588 41 H 6.572208 4.508162 2.587091 2.252229 3.767843 42 H 8.857834 4.504469 2.586076 5.983497 6.127141 43 H 7.341149 2.553452 4.504704 5.757969 5.456448 44 H 4.192023 2.293615 6.120141 3.357229 2.075654 45 H 3.519862 3.815273 6.768392 2.735859 2.038678 46 H 4.202099 4.644713 5.474531 2.605861 5.162416 47 H 3.441708 4.395131 6.574610 3.930899 5.958364 48 H 4.593714 3.481204 4.884397 3.352518 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405766 6.398026 0.000000 9 N 9.120958 11.183615 7.630402 0.000000 10 C 1.317228 1.358431 5.693054 9.864936 0.000000 11 C 2.201806 1.316914 5.647999 11.285103 2.085397 12 C 2.432743 3.601248 3.367184 10.032861 3.470694 13 C 3.305905 4.409365 2.975199 10.018138 4.293871 14 C 4.603985 5.896066 2.478613 10.050283 5.722239 15 C 5.734260 6.926690 3.180204 10.370841 6.775101 16 C 4.694266 6.421756 1.299494 8.886874 5.964207 17 C 6.013405 8.036862 2.302590 7.750877 7.326213 18 C 5.212043 7.342984 1.381418 6.859045 6.510134 19 C 8.191193 10.315430 6.490324 1.156906 9.021779 20 C 5.585374 7.821856 2.466975 5.385414 6.794275 21 C 6.483431 8.736037 3.729484 4.826090 7.647320 22 C 7.202627 9.446404 4.874343 3.504855 8.253438 23 C 7.133388 9.328699 5.087711 2.591600 8.087240 24 C 6.322817 8.473528 4.253278 3.507911 7.279048 25 C 5.496995 7.681160 2.874718 4.829507 6.591765 26 C 4.055347 4.388753 4.436093 11.362545 4.686228 27 C 4.435906 4.483470 5.202354 11.549756 4.812311 28 C 5.526272 5.073472 6.548390 12.868144 5.673269 29 C 6.217041 5.551856 7.214574 13.945318 6.354996 30 C 5.952540 5.471628 6.687910 13.800510 6.259747 31 C 4.938827 4.910873 5.360953 12.572989 5.474830 32 H 2.097376 2.149941 6.306079 9.547502 1.080732 33 H 3.230636 2.143582 6.153163 12.238741 3.144724 34 H 3.183380 4.948453 1.961203 8.168750 4.305855 35 H 5.087976 6.147962 3.317774 10.941569 6.150215 36 H 6.884268 8.930822 3.344343 7.699987 8.181690 37 H 6.847099 9.059483 4.065108 5.629831 8.038541 38 H 8.028069 10.252959 5.831564 3.483623 9.046487 39 H 6.588053 8.618544 4.893819 3.489405 7.420825 40 H 5.097327 7.171914 2.528046 5.643668 6.169305 41 H 4.220453 4.524299 4.955780 10.755290 4.599019 42 H 7.165152 6.279515 8.287542 14.949237 7.182955 43 H 6.744886 6.151141 7.440584 14.702870 7.030064 44 H 3.259609 3.965352 4.086846 10.966452 4.120350 45 H 2.507172 4.178440 2.754722 9.210429 3.736049 46 H 5.621553 6.933421 3.006137 9.654329 6.640444 47 H 6.627315 7.918427 3.469815 10.538759 7.732034 48 H 6.095214 6.952803 4.188044 11.338032 6.996790 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380490 1.552108 0.000000 14 C 4.801648 2.546742 1.563647 0.000000 15 C 5.891896 3.919458 2.561060 1.535051 0.000000 16 C 5.455921 2.975742 2.527323 1.506669 2.481832 17 C 7.229020 4.805504 4.827541 3.916472 4.667652 18 C 6.667979 4.391119 4.281422 3.673974 4.351633 19 C 10.330469 8.961171 8.939240 8.924429 9.274602 20 C 7.366238 5.365347 5.294164 4.938756 5.488069 21 C 8.345166 6.398553 6.530811 6.145084 6.774876 22 C 9.214886 7.475260 7.596880 7.342404 7.890603 23 C 9.213366 7.668133 7.634500 7.542098 7.939736 24 C 8.334275 6.830336 6.609522 6.601393 6.880583 25 C 7.367934 5.636579 5.356563 5.241282 5.570698 26 C 3.313426 2.514658 1.525440 2.537089 3.000443 27 C 3.711275 3.579586 2.535115 3.621905 3.666179 28 C 4.379455 4.715226 3.805638 4.765443 4.658601 29 C 4.705265 5.072306 4.346935 5.118573 5.099420 30 C 4.392306 4.384549 3.843941 4.416957 4.642288 31 C 3.702387 3.103890 2.557425 3.121709 3.620390 32 H 3.128339 4.456548 5.220769 6.623064 7.623286 33 H 1.080487 2.867039 3.580541 4.883184 5.917525 34 H 4.326817 2.644620 1.931330 2.507984 3.107120 35 H 4.933357 2.744576 2.164614 1.092171 2.154604 36 H 8.153268 5.766484 5.886862 4.952380 5.664556 37 H 8.588629 6.546948 6.816510 6.306894 7.048974 38 H 10.048975 8.333716 8.556311 8.272486 8.869300 39 H 8.581177 7.288596 6.952896 7.078246 7.222971 40 H 6.822817 5.152635 4.643102 4.617564 4.797640 41 H 3.979956 3.821843 2.729824 3.865832 3.819177 42 H 5.535997 6.119008 5.429691 6.169036 6.063396 43 H 5.047553 5.061103 4.689136 5.087621 5.353325 44 H 2.737432 1.090178 2.183708 2.824582 4.234388 45 H 3.301971 1.089541 2.177438 2.730621 4.176339 46 H 6.050627 4.215426 2.777058 2.167137 1.091028 47 H 6.849809 4.714548 3.512396 2.173208 1.092111 48 H 5.885038 4.246417 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739095 6.607850 5.702155 0.000000 20 C 3.597707 2.533587 1.473751 4.228514 0.000000 21 C 4.718346 3.028925 2.501465 3.717648 1.398531 22 C 5.973390 4.403683 3.772249 2.452564 2.418836 23 C 6.320789 5.198291 4.267478 1.434696 2.793821 24 C 5.540148 4.932861 3.762615 2.453797 2.418187 25 C 4.158407 3.753222 2.486497 3.719712 1.397671 26 C 3.869845 6.254708 5.768848 10.311377 6.779075 27 C 4.880529 7.249787 6.575018 10.562586 7.396989 28 C 6.130257 8.536176 7.923463 11.900640 8.774650 29 C 6.575740 8.987571 8.560699 12.938538 9.562230 30 C 5.867740 8.211905 7.964554 12.743807 9.100188 31 C 4.528021 6.853830 6.612096 11.496472 7.769603 32 H 6.742754 7.914486 7.011089 8.798102 7.081397 33 H 5.746390 7.658072 7.228174 11.255270 8.074444 34 H 2.474108 4.225373 3.211211 7.113461 3.810176 35 H 2.119766 4.262938 4.330781 9.802262 5.703118 36 H 3.490692 1.079139 2.203807 6.596898 2.931258 37 H 4.821499 2.743987 2.723854 4.582883 2.157278 38 H 6.860831 5.069342 4.645772 2.670527 3.401930 39 H 6.182218 5.870252 4.631730 2.672863 3.401049 40 H 3.778546 4.019612 2.684243 4.593211 2.146479 41 H 4.904321 7.156599 6.307581 9.811074 6.943509 42 H 7.639393 10.053117 9.636625 13.957826 10.632567 43 H 6.506232 8.763123 8.656874 13.628130 9.867354 44 H 3.400081 5.170453 5.022238 9.879291 6.135975 45 H 2.558890 3.943963 3.543061 8.124851 4.482525 46 H 2.770012 4.799543 4.202644 8.595154 5.103879 47 H 2.686102 4.466795 4.388922 9.434087 5.580481 48 H 3.436651 5.700049 5.408251 10.257256 6.537444 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408508 2.783153 2.406991 1.384573 0.000000 26 C 8.042175 9.084481 9.045279 7.945188 6.735486 27 C 8.719913 9.630783 9.394172 8.181397 7.095208 28 C 10.100102 11.012906 10.754778 9.521523 8.457582 29 C 10.849736 11.861588 11.730237 10.552627 9.408180 30 C 10.321255 11.431519 11.461750 10.378845 9.147448 31 C 8.966246 10.098732 10.187343 9.154950 7.893518 32 H 7.840265 8.276732 8.007465 7.256970 6.763309 33 H 9.082877 10.036254 10.088874 9.190220 8.144472 34 H 5.130268 6.017319 5.859941 4.746451 3.564712 35 H 6.797614 8.066594 8.396718 7.543984 6.170929 36 H 2.929316 4.245975 5.259982 5.268286 4.272702 37 H 1.084137 2.132386 3.384096 3.865752 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865974 3.389636 2.141938 1.082839 41 H 8.285331 9.081935 8.713660 7.448302 6.463006 42 H 11.926853 12.928177 12.768836 11.571003 10.447687 43 H 11.040661 12.203079 12.317364 11.281496 10.017641 44 H 7.090698 8.244569 8.557829 7.787061 6.556677 45 H 5.413372 6.511665 6.812640 6.099671 4.913875 46 H 6.457846 7.445115 7.323664 6.167778 4.937645 47 H 6.776737 7.932039 8.084701 7.119818 5.807982 48 H 7.837835 8.941694 8.944264 7.835614 6.553099 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660976 5.655537 6.493282 7.263064 7.268233 33 H 3.139878 3.619069 4.026082 4.049349 3.616199 34 H 3.201536 3.615000 4.998082 5.879700 5.637723 35 H 2.758638 4.033984 4.985817 5.040570 4.088536 36 H 7.308523 8.324962 9.605877 10.026601 9.206679 37 H 8.337248 9.154959 10.520267 11.155470 10.502995 38 H 10.059549 10.651255 12.034930 12.853426 12.376972 39 H 8.172592 8.225680 9.514348 10.638515 10.605624 40 H 5.921389 6.165216 7.505969 8.506570 8.338151 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899075 4.952536 4.021218 45 H 3.460110 4.490119 5.708638 6.124916 5.416834 46 H 3.319206 3.651107 4.734085 5.440780 5.224099 47 H 4.011042 4.727888 5.640802 5.965564 5.414589 48 H 2.674020 3.196310 3.933215 4.245564 3.861651 31 32 33 34 35 31 C 0.000000 32 H 6.516390 0.000000 33 H 3.128582 4.158445 0.000000 34 H 4.437026 4.934856 4.911513 0.000000 35 H 2.822060 7.124885 4.814849 3.506074 0.000000 36 H 7.851670 8.718820 8.589382 5.264567 5.207349 37 H 9.126875 8.297939 9.263159 5.657298 6.806044 38 H 11.029159 9.025694 10.875228 7.038929 8.934037 39 H 9.456529 7.310861 9.459544 5.028769 8.083675 40 H 7.142079 6.411554 7.557803 2.781633 5.630658 41 H 3.363022 5.300991 4.159855 3.175946 4.518453 42 H 3.383933 8.049188 4.813692 6.931871 6.047472 43 H 2.131760 8.058592 4.140116 6.556103 4.556137 44 H 2.785538 5.155754 2.705619 3.635897 2.578558 45 H 4.092608 4.583715 3.796953 2.550772 3.021596 46 H 4.245169 7.382242 6.227257 2.679910 3.059485 47 H 4.435598 8.574528 6.849005 3.916087 2.519365 48 H 3.077758 7.890650 5.746832 3.777895 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318244 0.000000 38 H 4.710410 2.458445 0.000000 39 H 6.280009 4.949501 4.293819 0.000000 40 H 4.740651 4.289742 4.949694 2.472888 0.000000 41 H 8.232529 8.831793 10.124616 7.389894 5.487420 42 H 11.088047 12.237890 13.925088 11.616305 9.525987 43 H 9.708397 11.138126 13.116448 11.561541 9.251125 44 H 6.066308 7.098663 9.049518 8.302195 6.116852 45 H 4.852496 5.510483 7.327764 6.672223 4.604604 46 H 5.807952 6.890406 8.470673 6.393364 4.055634 47 H 5.354502 6.961481 8.862538 7.537731 5.147831 48 H 6.693432 8.112307 9.930215 8.103165 5.716238 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951106 4.496247 0.000000 45 H 4.572981 7.182440 6.060080 1.771719 0.000000 46 H 3.492034 6.395904 6.057941 4.764044 4.401442 47 H 4.896175 6.880271 5.993628 4.925798 4.822363 48 H 3.557672 5.141871 4.557528 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210253926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000023 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 610. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3071 1513. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2197. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2207 1159. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 -0.000000104 -0.000000620 -0.000000537 2 9 0.000000022 -0.000000075 -0.000000031 3 9 0.000000639 0.000000854 0.000000467 4 8 0.000000100 0.000000283 0.000000090 5 7 -0.000000181 -0.000000045 0.000000544 6 7 -0.000000257 -0.000000422 -0.000000022 7 7 0.000000027 -0.000000525 -0.000000014 8 7 0.000000032 -0.000000278 -0.000000253 9 7 -0.000000328 -0.000000201 0.000000147 10 6 -0.000001102 0.000001483 0.000001511 11 6 -0.000000455 0.000000996 0.000000888 12 6 -0.000000285 0.000000172 0.000000191 13 6 0.000000179 -0.000000195 -0.000000079 14 6 0.000000135 -0.000000141 -0.000000364 15 6 0.000000587 -0.000000031 -0.000000471 16 6 0.000000163 -0.000000157 -0.000000307 17 6 -0.000000129 -0.000000663 -0.000000407 18 6 -0.000000226 -0.000000372 -0.000000303 19 6 -0.000000425 -0.000000130 -0.000000053 20 6 -0.000000206 -0.000000356 -0.000000285 21 6 -0.000000383 -0.000000510 -0.000000199 22 6 -0.000000533 -0.000000491 -0.000000160 23 6 -0.000000186 -0.000000297 -0.000000076 24 6 0.000000059 -0.000000103 0.000000106 25 6 -0.000000168 -0.000000061 -0.000000158 26 6 0.000000163 0.000000264 0.000000067 27 6 0.000000331 0.000000510 0.000000241 28 6 0.000000685 0.000000631 0.000000014 29 6 0.000000477 0.000000499 0.000000318 30 6 0.000000342 0.000000297 0.000000078 31 6 0.000000384 0.000000107 -0.000000127 32 1 -0.000000602 0.000000380 0.000000850 33 1 -0.000000315 0.000000252 0.000000494 34 1 0.000000026 0.000000082 0.000000077 35 1 0.000000185 -0.000000242 -0.000000355 36 1 -0.000000336 -0.000000775 -0.000000638 37 1 -0.000000524 -0.000000748 -0.000000412 38 1 -0.000000605 -0.000000646 -0.000000258 39 1 0.000000026 0.000000141 0.000000075 40 1 0.000000135 0.000000044 -0.000000089 41 1 0.000000460 0.000000503 0.000000257 42 1 0.000000648 0.000000643 0.000000233 43 1 0.000000373 0.000000211 -0.000000003 44 1 -0.000000286 -0.000000098 0.000000107 45 1 -0.000000282 -0.000000177 0.000000067 46 1 0.000000565 0.000000062 -0.000000306 47 1 0.000000562 -0.000000158 -0.000000574 48 1 0.000000611 0.000000099 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001511 RMS 0.000000419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000721 RMS 0.000000103 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 18 DE= 1.82D-12 DEPred=-3.16D-11 R=-5.76D-02 Trust test=-5.76D-02 RLast= 6.86D-05 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00178 0.00261 0.00303 0.00357 0.00783 Eigenvalues --- 0.00986 0.01118 0.01337 0.01529 0.01646 Eigenvalues --- 0.01816 0.01899 0.02004 0.02113 0.02126 Eigenvalues --- 0.02176 0.02184 0.02212 0.02215 0.02226 Eigenvalues --- 0.02232 0.02238 0.02246 0.02250 0.02263 Eigenvalues --- 0.02274 0.02288 0.02295 0.02304 0.02324 Eigenvalues --- 0.02410 0.02503 0.02530 0.03267 0.03489 Eigenvalues --- 0.04382 0.04747 0.05062 0.05113 0.05417 Eigenvalues --- 0.05584 0.05621 0.05942 0.06573 0.06838 Eigenvalues --- 0.07190 0.08242 0.08857 0.09548 0.12683 Eigenvalues --- 0.15450 0.15666 0.15888 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16019 0.16070 0.16356 0.17032 0.17554 Eigenvalues --- 0.19136 0.19447 0.20618 0.22028 0.22330 Eigenvalues --- 0.22597 0.22976 0.23521 0.23543 0.23710 Eigenvalues --- 0.24077 0.24458 0.24878 0.24900 0.24991 Eigenvalues --- 0.25020 0.25255 0.25490 0.25873 0.26602 Eigenvalues --- 0.28190 0.28869 0.29505 0.30209 0.30766 Eigenvalues --- 0.32495 0.33545 0.34247 0.34547 0.34707 Eigenvalues --- 0.34751 0.34948 0.35031 0.35047 0.35476 Eigenvalues --- 0.35533 0.35560 0.35588 0.35595 0.35679 Eigenvalues --- 0.35794 0.35961 0.36049 0.36228 0.36859 Eigenvalues --- 0.38650 0.39394 0.40392 0.42271 0.42797 Eigenvalues --- 0.43419 0.44201 0.46089 0.46229 0.46926 Eigenvalues --- 0.47048 0.47163 0.47274 0.47868 0.48086 Eigenvalues --- 0.48481 0.48831 0.49612 0.51657 0.52272 Eigenvalues --- 0.53093 0.53940 0.55051 0.56704 0.60311 Eigenvalues --- 0.65925 0.67580 1.30580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.61503049D-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: 0.42695 0.57305 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28204 0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 -0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 0.00000 2.04808 R42 2.04627 0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 -0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 -0.00000 0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.191386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972943 7.928210 6.664835 2 9 0 -2.016163 10.804507 2.820269 3 9 0 2.344742 9.414246 -0.075973 4 8 0 1.087827 8.427470 4.442852 5 7 0 1.127856 11.183922 5.098876 6 7 0 2.113230 10.903750 5.981228 7 7 0 2.743689 12.571492 4.596205 8 7 0 -0.486053 7.382793 6.488521 9 7 0 3.760035 4.253310 12.002150 10 6 0 3.054920 11.759029 5.639456 11 6 0 1.526692 12.177251 4.283548 12 6 0 -0.105717 10.428688 5.104398 13 6 0 -0.056824 9.192874 4.166629 14 6 0 -1.345883 8.330517 4.365778 15 6 0 -1.351007 7.105464 3.440792 16 6 0 -1.469450 7.876115 5.796967 17 6 0 -2.189794 7.236968 8.030573 18 6 0 -0.870081 7.019975 7.764923 19 6 0 2.981398 4.724900 11.288177 20 6 0 0.124260 6.439269 8.684710 21 6 0 -0.111564 6.383575 10.062089 22 6 0 0.818899 5.820968 10.917634 23 6 0 2.013439 5.307985 10.404197 24 6 0 2.263978 5.367282 9.031237 25 6 0 1.324871 5.929072 8.182996 26 6 0 0.055935 9.654896 2.717220 27 6 0 1.166449 9.314384 1.949503 28 6 0 1.262920 9.758389 0.642236 29 6 0 0.289388 10.541640 0.048765 30 6 0 -0.823595 10.889374 0.803620 31 6 0 -0.916902 10.443658 2.108419 32 1 0 3.998563 11.804297 6.164309 33 1 0 0.904282 12.576090 3.495522 34 1 0 0.953509 8.014718 5.316068 35 1 0 -2.208346 8.957922 4.130493 36 1 0 -2.739656 7.013072 8.931718 37 1 0 -1.023467 6.799368 10.475492 38 1 0 0.630574 5.783599 11.984236 39 1 0 3.191690 4.971093 8.634997 40 1 0 1.514428 5.970984 7.117702 41 1 0 1.950174 8.707162 2.381137 42 1 0 0.405466 10.868387 -0.977346 43 1 0 -1.620076 11.499984 0.395491 44 1 0 -0.926505 11.086833 4.818668 45 1 0 -0.258434 10.105042 6.133490 46 1 0 -0.459426 6.501160 3.614694 47 1 0 -2.233414 6.489511 3.626983 48 1 0 -1.363275 7.411815 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895836 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655784 4.232946 4.793051 0.000000 5 N 5.465203 3.901392 5.602823 2.833725 0.000000 6 N 5.932143 5.201288 6.241947 3.090310 1.352037 7 N 7.649784 5.378883 5.653018 4.465234 2.188366 8 N 2.552095 5.244563 7.431876 2.784458 4.357109 9 N 9.344775 12.672395 13.210578 9.039209 10.130002 10 C 7.215380 5.880035 6.218400 4.049766 2.082438 11 C 6.631108 4.071539 5.225785 3.778736 1.345561 12 C 4.111976 3.001382 5.819801 2.422203 1.446413 13 C 4.042791 2.872117 4.880184 1.404411 2.497364 14 C 2.845143 2.993075 5.875741 2.436860 3.846913 15 C 3.701627 3.809252 5.599703 2.949531 5.052507 16 C 1.736779 4.211307 7.169751 2.945723 4.263205 17 C 1.719412 6.317021 9.540369 5.003182 5.931281 18 C 2.541085 6.331334 8.806092 4.104948 5.332730 19 C 8.190888 11.560394 12.310126 8.009563 9.135755 20 C 3.986164 7.617637 9.514757 4.782757 6.031347 21 C 4.702629 8.695752 10.862721 6.098514 7.015197 22 C 6.074935 9.921722 11.666158 6.984911 7.919260 23 C 6.761095 10.196343 11.260777 6.791581 7.966010 24 C 6.291546 9.298341 9.966229 5.639269 7.112492 25 C 4.977205 7.980678 9.022037 4.504094 6.096233 26 C 5.266803 2.371879 3.619182 2.355671 3.026420 27 C 6.425761 3.620458 2.345400 2.647562 3.662678 28 C 7.587081 4.073152 1.343353 4.030718 4.681028 29 C 7.825932 3.614677 2.347564 4.941176 5.159377 30 C 6.909561 2.344417 3.603893 4.791504 4.726959 31 C 5.596045 1.358424 4.058273 3.678794 3.697547 32 H 7.992276 6.954072 6.883938 4.778992 3.124255 33 H 6.832292 3.481877 4.982746 4.259363 2.135149 34 H 4.152552 4.778168 5.741804 0.975147 3.181418 35 H 2.840389 2.272333 6.215560 3.353163 4.125904 36 H 2.455740 7.228294 10.618626 6.066306 6.858886 37 H 4.426719 8.696495 11.380502 6.595531 7.263643 38 H 6.773531 10.779287 12.710964 8.004475 8.764643 39 H 7.115390 9.744820 9.815290 5.826393 7.440618 40 H 4.916535 7.368578 8.018381 3.656656 5.603554 41 H 6.572208 4.508162 2.587092 2.252229 3.767844 42 H 8.857835 4.504469 2.586076 5.983498 6.127143 43 H 7.341151 2.553452 4.504704 5.757969 5.456450 44 H 4.192033 2.293614 6.120140 3.357229 2.075654 45 H 3.519870 3.815271 6.768394 2.735859 2.038678 46 H 4.202095 4.644711 5.474527 2.605860 5.162414 47 H 3.441701 4.395131 6.574607 3.930899 5.958363 48 H 4.593710 3.481202 4.884395 3.352518 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405764 6.398022 0.000000 9 N 9.120955 11.183610 7.630402 0.000000 10 C 1.317228 1.358431 5.693052 9.864932 0.000000 11 C 2.201806 1.316914 5.647998 11.285100 2.085397 12 C 2.432743 3.601248 3.367184 10.032862 3.470694 13 C 3.305904 4.409362 2.975199 10.018138 4.293871 14 C 4.603984 5.896064 2.478614 10.050283 5.722239 15 C 5.734259 6.926686 3.180206 10.370842 6.775100 16 C 4.694265 6.421755 1.299494 8.886874 5.964206 17 C 6.013411 8.036870 2.302590 7.750878 7.326219 18 C 5.212045 7.342986 1.381418 6.859046 6.510136 19 C 8.191191 10.315425 6.490324 1.156906 9.021775 20 C 5.585375 7.821857 2.466975 5.385414 6.794276 21 C 6.483450 8.736057 3.729486 4.826090 7.647340 22 C 7.202643 9.446421 4.874345 3.504855 8.253455 23 C 7.133386 9.328696 5.087711 2.591600 8.087237 24 C 6.322797 8.473504 4.253276 3.507911 7.279024 25 C 5.496973 7.681136 2.874716 4.829507 6.591742 26 C 4.055348 4.388751 4.436093 11.362545 4.686230 27 C 4.435909 4.483466 5.202354 11.549756 4.812314 28 C 5.526275 5.073470 6.548390 12.868144 5.673274 29 C 6.217045 5.551856 7.214574 13.945318 6.355001 30 C 5.952543 5.471630 6.687910 13.800510 6.259751 31 C 4.938829 4.910874 5.360953 12.572989 5.474832 32 H 2.097375 2.149941 6.306076 9.547496 1.080732 33 H 3.230636 2.143582 6.153162 12.238738 3.144724 34 H 3.183378 4.948448 1.961202 8.168750 4.305853 35 H 5.087975 6.147962 3.317774 10.941569 6.150215 36 H 6.884277 8.930833 3.344343 7.699988 8.181699 37 H 6.847133 9.059520 4.065112 5.629830 8.038577 38 H 8.028096 10.252988 5.831566 3.483624 9.046516 39 H 6.588018 8.618504 4.893817 3.489405 7.420784 40 H 5.097285 7.171871 2.528042 5.643668 6.169262 41 H 4.220455 4.524294 4.955780 10.755290 4.599021 42 H 7.165156 6.279516 8.287542 14.949237 7.182961 43 H 6.744889 6.151144 7.440583 14.702870 7.030068 44 H 3.259609 3.965353 4.086847 10.966453 4.120350 45 H 2.507172 4.178441 2.754722 9.210431 3.736049 46 H 5.621552 6.933415 3.006139 9.654330 6.640443 47 H 6.627314 7.918424 3.469816 10.538759 7.732033 48 H 6.095214 6.952799 4.188045 11.338033 6.996790 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380489 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891894 3.919458 2.561060 1.535051 0.000000 16 C 5.455921 2.975744 2.527324 1.506669 2.481832 17 C 7.229029 4.805512 4.827544 3.916472 4.667648 18 C 6.667982 4.391124 4.281424 3.673975 4.351632 19 C 10.330467 8.961172 8.939241 8.924429 9.274603 20 C 7.366240 5.365351 5.294165 4.938756 5.488069 21 C 8.345185 6.398568 6.530820 6.145086 6.774874 22 C 9.214902 7.475273 7.596888 7.342406 7.890601 23 C 9.213365 7.668135 7.634501 7.542098 7.939737 24 C 8.334256 6.830326 6.609515 6.601391 6.880586 25 C 7.367915 5.636567 5.356555 5.241280 5.570701 26 C 3.313425 2.514658 1.525440 2.537089 3.000442 27 C 3.711273 3.579587 2.535115 3.621904 3.666177 28 C 4.379455 4.715227 3.805638 4.765442 4.658599 29 C 4.705266 5.072306 4.346935 5.118572 5.099417 30 C 4.392308 4.384549 3.843940 4.416956 4.642286 31 C 3.702388 3.103890 2.557425 3.121708 3.620388 32 H 3.128339 4.456548 5.220769 6.623063 7.623285 33 H 1.080487 2.867039 3.580539 4.883183 5.917522 34 H 4.326814 2.644620 1.931329 2.507984 3.107120 35 H 4.933358 2.744576 2.164614 1.092171 2.154604 36 H 8.153279 5.766493 5.886866 4.952380 5.664552 37 H 8.588662 6.546975 6.816525 6.306899 7.048970 38 H 10.049001 8.333736 8.556322 8.272489 8.869297 39 H 8.581145 7.288577 6.952883 7.078243 7.222977 40 H 6.822781 5.152610 4.643085 4.617560 4.797648 41 H 3.979953 3.821844 2.729824 3.865832 3.819176 42 H 5.535998 6.119008 5.429691 6.169035 6.063393 43 H 5.047556 5.061103 4.689136 5.087620 5.353323 44 H 2.737433 1.090178 2.183708 2.824582 4.234389 45 H 3.301971 1.089541 2.177438 2.730620 4.176338 46 H 6.050624 4.215425 2.777057 2.167137 1.091028 47 H 6.849807 4.714548 3.512396 2.173208 1.092111 48 H 5.885036 4.246417 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718347 3.028924 2.501465 3.717648 1.398531 22 C 5.973391 4.403681 3.772249 2.452564 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793821 24 C 5.540148 4.932863 3.762615 2.453797 2.418187 25 C 4.158406 3.753224 2.486497 3.719712 1.397671 26 C 3.869846 6.254710 5.768849 10.311377 6.779076 27 C 4.880528 7.249788 6.575019 10.562586 7.396990 28 C 6.130257 8.536177 7.923463 11.900640 8.774651 29 C 6.575740 8.987572 8.560700 12.938538 9.562231 30 C 5.867739 8.211906 7.964555 12.743807 9.100189 31 C 4.528021 6.853832 6.612097 11.496473 7.769604 32 H 6.742753 7.914492 7.011091 8.798097 7.081396 33 H 5.746392 7.658081 7.228178 11.255268 8.074446 34 H 2.474107 4.225374 3.211212 7.113461 3.810177 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596899 2.931258 37 H 4.821502 2.743983 2.723854 4.582883 2.157278 38 H 6.860833 5.069340 4.645772 2.670527 3.401931 39 H 6.182216 5.870254 4.631731 2.672863 3.401049 40 H 3.778544 4.019615 2.684243 4.593211 2.146479 41 H 4.904321 7.156600 6.307581 9.811074 6.943510 42 H 7.639393 10.053118 9.636626 13.957826 10.632568 43 H 6.506232 8.763124 8.656875 13.628130 9.867355 44 H 3.400084 5.170463 5.022244 9.879293 6.135979 45 H 2.558891 3.943972 3.543067 8.124853 4.482530 46 H 2.770012 4.799539 4.202643 8.595156 5.103879 47 H 2.686101 4.466788 4.388919 9.434087 5.580479 48 H 3.436651 5.700046 5.408251 10.257257 6.537445 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783153 2.406991 1.384573 0.000000 26 C 8.042183 9.084488 9.045279 7.945182 6.735479 27 C 8.719920 9.630790 9.394172 8.181390 7.095200 28 C 10.100110 11.012913 10.754778 9.521517 8.457575 29 C 10.849743 11.861595 11.730237 10.552620 9.408173 30 C 10.321262 11.431526 11.461751 10.378838 9.147441 31 C 8.966254 10.098739 10.187343 9.154944 7.893511 32 H 7.840285 8.276750 8.007461 7.256943 6.763283 33 H 9.082896 10.036270 10.088874 9.190203 8.144455 34 H 5.130276 6.017325 5.859941 4.746444 3.564703 35 H 6.797617 8.066596 8.396718 7.543982 6.170926 36 H 2.929312 4.245973 5.259984 5.268290 4.272706 37 H 1.084137 2.132385 3.384096 3.865752 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141938 1.082839 41 H 8.285339 9.081942 8.713661 7.448295 6.462999 42 H 11.926860 12.928183 12.768836 11.570997 10.447680 43 H 11.040669 12.203086 12.317364 11.281490 10.017634 44 H 7.090714 8.244583 8.557832 7.787052 6.556668 45 H 5.413389 6.511680 6.812643 6.099662 4.913863 46 H 6.457843 7.445113 7.323666 6.167783 4.937650 47 H 6.776729 7.932033 8.084701 7.119824 5.807989 48 H 7.837833 8.941693 8.944265 7.835617 6.553102 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660978 5.655540 6.493287 7.263069 7.268237 33 H 3.139875 3.619065 4.026077 4.049347 3.616200 34 H 3.201536 3.615001 4.998082 5.879700 5.637723 35 H 2.758638 4.033983 4.985817 5.040569 4.088536 36 H 7.308526 8.324963 9.605878 10.026602 9.206681 37 H 8.337262 9.154973 10.520280 11.155484 10.503009 38 H 10.059560 10.651266 12.034941 12.853437 12.376983 39 H 8.172580 8.225667 9.514336 10.638502 10.605612 40 H 5.921373 6.165200 7.505954 8.506556 8.338137 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899075 4.952536 4.021218 45 H 3.460110 4.490120 5.708639 6.124916 5.416834 46 H 3.319204 3.651104 4.734081 5.440777 5.224096 47 H 4.011041 4.727886 5.640800 5.965561 5.414587 48 H 2.674019 3.196308 3.933213 4.245561 3.861648 31 32 33 34 35 31 C 0.000000 32 H 6.516393 0.000000 33 H 3.128582 4.158445 0.000000 34 H 4.437025 4.934853 4.911509 0.000000 35 H 2.822060 7.124885 4.814850 3.506073 0.000000 36 H 7.851672 8.718829 8.589393 5.264569 5.207350 37 H 9.126890 8.297976 9.263192 5.657311 6.806049 38 H 11.029170 9.025725 10.875253 7.038938 8.934041 39 H 9.456517 7.310815 9.459514 5.028757 8.083671 40 H 7.142065 6.411507 7.557770 2.781612 5.630654 41 H 3.363022 5.300993 4.159849 3.175946 4.518453 42 H 3.383933 8.049194 4.813690 6.931871 6.047472 43 H 2.131760 8.058596 4.140117 6.556103 4.556136 44 H 2.785537 5.155754 2.705620 3.635897 2.578559 45 H 4.092607 4.583715 3.796954 2.550772 3.021595 46 H 4.245167 7.382240 6.227253 2.679910 3.059485 47 H 4.435596 8.574526 6.849004 3.916087 2.519365 48 H 3.077756 7.890650 5.746829 3.777896 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318234 0.000000 38 H 4.710406 2.458444 0.000000 39 H 6.280014 4.949500 4.293819 0.000000 40 H 4.740657 4.289742 4.949694 2.472888 0.000000 41 H 8.232530 8.831806 10.124627 7.389880 5.487403 42 H 11.088048 12.237903 13.925099 11.616293 9.525973 43 H 9.708399 11.138139 13.116459 11.561529 9.251112 44 H 6.066319 7.098691 9.049539 8.302178 6.116831 45 H 4.852506 5.510512 7.327786 6.672205 4.604579 46 H 5.807947 6.890401 8.470669 6.393371 4.055644 47 H 5.354494 6.961469 8.862529 7.537741 5.147845 48 H 6.693428 8.112304 9.930213 8.103170 5.716244 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951105 4.496246 0.000000 45 H 4.572982 7.182440 6.060079 1.771719 0.000000 46 H 3.492031 6.395901 6.057938 4.764044 4.401443 47 H 4.896173 6.880268 5.993626 4.925799 4.822362 48 H 3.557671 5.141868 4.557525 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209579701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000014 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2768. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2372 2262. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3105 1621. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000056 -0.000000571 -0.000000583 2 9 0.000000066 -0.000000076 -0.000000091 3 9 0.000000643 0.000000867 0.000000460 4 8 0.000000059 0.000000280 0.000000056 5 7 -0.000000042 -0.000000050 0.000000484 6 7 -0.000000618 0.000000078 0.000000312 7 7 -0.000000356 0.000000322 0.000000606 8 7 0.000000025 -0.000000269 -0.000000142 9 7 -0.000000370 -0.000000168 0.000000109 10 6 -0.000000648 0.000000570 0.000000869 11 6 -0.000000350 0.000000528 0.000000599 12 6 -0.000000302 0.000000142 0.000000238 13 6 0.000000228 -0.000000091 -0.000000123 14 6 0.000000116 -0.000000125 -0.000000308 15 6 0.000000601 -0.000000079 -0.000000450 16 6 0.000000052 -0.000000294 -0.000000411 17 6 -0.000000079 -0.000000643 -0.000000445 18 6 -0.000000167 -0.000000423 -0.000000282 19 6 -0.000000181 -0.000000293 0.000000180 20 6 -0.000000143 -0.000000357 -0.000000328 21 6 -0.000000400 -0.000000491 -0.000000342 22 6 -0.000000593 -0.000000374 -0.000000096 23 6 -0.000000287 -0.000000234 -0.000000194 24 6 -0.000000009 -0.000000135 -0.000000093 25 6 -0.000000260 -0.000000026 -0.000000081 26 6 0.000000254 0.000000219 0.000000063 27 6 0.000000306 0.000000524 0.000000264 28 6 0.000000703 0.000000575 0.000000099 29 6 0.000000515 0.000000521 0.000000279 30 6 0.000000311 0.000000313 0.000000056 31 6 0.000000273 0.000000113 0.000000007 32 1 -0.000000589 0.000000433 0.000000876 33 1 -0.000000303 0.000000237 0.000000491 34 1 0.000000045 0.000000096 0.000000080 35 1 0.000000192 -0.000000235 -0.000000349 36 1 -0.000000334 -0.000000752 -0.000000620 37 1 -0.000000491 -0.000000682 -0.000000386 38 1 -0.000000557 -0.000000596 -0.000000206 39 1 0.000000015 0.000000064 0.000000091 40 1 0.000000101 -0.000000029 -0.000000067 41 1 0.000000454 0.000000513 0.000000247 42 1 0.000000646 0.000000654 0.000000217 43 1 0.000000365 0.000000217 -0.000000020 44 1 -0.000000254 -0.000000104 0.000000097 45 1 -0.000000276 -0.000000168 0.000000052 46 1 0.000000544 0.000000068 -0.000000316 47 1 0.000000542 -0.000000176 -0.000000577 48 1 0.000000608 0.000000106 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000876 RMS 0.000000373 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 0.000000063 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 19 DE= -1.00D-11 DEPred=-3.19D-11 R= 3.13D-01 Trust test= 3.13D-01 RLast= 3.93D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00203 0.00292 0.00313 0.00548 0.00777 Eigenvalues --- 0.00994 0.01119 0.01284 0.01508 0.01646 Eigenvalues --- 0.01816 0.01899 0.02004 0.02112 0.02126 Eigenvalues --- 0.02176 0.02185 0.02212 0.02216 0.02228 Eigenvalues --- 0.02232 0.02238 0.02245 0.02248 0.02264 Eigenvalues --- 0.02267 0.02280 0.02295 0.02304 0.02322 Eigenvalues --- 0.02409 0.02503 0.02529 0.03212 0.03326 Eigenvalues --- 0.04324 0.04759 0.04982 0.05117 0.05423 Eigenvalues --- 0.05542 0.05620 0.05948 0.06552 0.06754 Eigenvalues --- 0.07167 0.08245 0.08870 0.09507 0.12669 Eigenvalues --- 0.15362 0.15572 0.15882 0.15956 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16013 0.16049 0.16277 0.16954 0.17474 Eigenvalues --- 0.19142 0.19393 0.20610 0.22026 0.22190 Eigenvalues --- 0.22471 0.22952 0.23383 0.23513 0.23682 Eigenvalues --- 0.24034 0.24449 0.24815 0.24891 0.24992 Eigenvalues --- 0.25004 0.25231 0.25420 0.25864 0.26463 Eigenvalues --- 0.27913 0.28842 0.29503 0.30204 0.30796 Eigenvalues --- 0.32462 0.33525 0.34183 0.34532 0.34684 Eigenvalues --- 0.34735 0.34874 0.34966 0.35045 0.35472 Eigenvalues --- 0.35532 0.35559 0.35578 0.35589 0.35670 Eigenvalues --- 0.35791 0.35920 0.36054 0.36210 0.36834 Eigenvalues --- 0.38738 0.39355 0.40167 0.42281 0.42800 Eigenvalues --- 0.43379 0.44004 0.45888 0.46090 0.46841 Eigenvalues --- 0.47063 0.47173 0.47256 0.47738 0.48042 Eigenvalues --- 0.48439 0.48801 0.49686 0.51608 0.52227 Eigenvalues --- 0.53087 0.53930 0.55131 0.56872 0.60085 Eigenvalues --- 0.65400 0.67505 1.30156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.74520415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02939590D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.01280 D103 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00031 -0.00000 0.00000 0.00000 0.00000 0.00031 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.659459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972933 7.928229 6.664840 2 9 0 -2.016165 10.804496 2.820267 3 9 0 2.344753 9.414263 -0.075969 4 8 0 1.087832 8.427470 4.442851 5 7 0 1.127846 11.183926 5.098873 6 7 0 2.113224 10.903762 5.981223 7 7 0 2.743663 12.571518 4.596207 8 7 0 -0.486050 7.382781 6.488517 9 7 0 3.760024 4.253285 12.002150 10 6 0 3.054903 11.759056 5.639456 11 6 0 1.526669 12.177266 4.283550 12 6 0 -0.105720 10.428683 5.104398 13 6 0 -0.056821 9.192869 4.166627 14 6 0 -1.345877 8.330508 4.365774 15 6 0 -1.350994 7.105453 3.440790 16 6 0 -1.469445 7.876110 5.796964 17 6 0 -2.189785 7.236990 8.030579 18 6 0 -0.870076 7.019978 7.764923 19 6 0 2.981390 4.724879 11.288176 20 6 0 0.124262 6.439266 8.684710 21 6 0 -0.111545 6.383610 10.062094 22 6 0 0.818915 5.820998 10.917639 23 6 0 2.013435 5.307970 10.404196 24 6 0 2.263956 5.367229 9.031232 25 6 0 1.324852 5.929026 8.182991 26 6 0 0.055938 9.654895 2.717219 27 6 0 1.166455 9.314390 1.949504 28 6 0 1.262927 9.758399 0.642238 29 6 0 0.289392 10.541647 0.048767 30 6 0 -0.823593 10.889373 0.803621 31 6 0 -0.916901 10.443654 2.108418 32 1 0 3.998546 11.804332 6.164308 33 1 0 0.904253 12.576100 3.495527 34 1 0 0.953513 8.014714 5.316065 35 1 0 -2.208341 8.957909 4.130485 36 1 0 -2.739644 7.013106 8.931728 37 1 0 -1.023431 6.799438 10.475499 38 1 0 0.630605 5.783659 11.984245 39 1 0 3.191651 4.971006 8.634988 40 1 0 1.514395 5.970908 7.117693 41 1 0 1.950183 8.707171 2.381138 42 1 0 0.405472 10.868397 -0.977343 43 1 0 -1.620076 11.499981 0.395491 44 1 0 -0.926514 11.086822 4.818672 45 1 0 -0.258432 10.105034 6.133490 46 1 0 -0.459412 6.501151 3.614696 47 1 0 -2.233400 6.489499 3.626978 48 1 0 -1.363258 7.411803 2.393478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895820 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655780 4.232946 4.793052 0.000000 5 N 5.465181 3.901387 5.602818 2.833729 0.000000 6 N 5.932126 5.201283 6.241938 3.090314 1.352036 7 N 7.649760 5.378874 5.653018 4.465247 2.188366 8 N 2.552095 5.244563 7.431880 2.784462 4.357118 9 N 9.344774 12.672399 13.210588 9.039216 10.130023 10 C 7.215361 5.880028 6.218396 4.049777 2.082438 11 C 6.631083 4.071531 5.225787 3.778746 1.345561 12 C 4.111952 3.001381 5.819800 2.422203 1.446413 13 C 4.042782 2.872117 4.880184 1.404410 2.497364 14 C 2.845143 2.993075 5.875743 2.436859 3.846913 15 C 3.701640 3.809255 5.599709 2.949530 5.052508 16 C 1.736778 4.211303 7.169753 2.945724 4.263204 17 C 1.719412 6.317009 9.540371 5.003180 5.931263 18 C 2.541084 6.331329 8.806095 4.104948 5.332728 19 C 8.190888 11.560397 12.310135 8.009570 9.135775 20 C 3.986164 7.617634 9.514761 4.782759 6.031352 21 C 4.702629 8.695739 10.862715 6.098504 7.015175 22 C 6.074935 9.921712 11.666154 6.984904 7.919247 23 C 6.761095 10.196345 11.260785 6.791587 7.966026 24 C 6.291544 9.298354 9.966249 5.639289 7.112535 25 C 4.977203 7.980690 9.022056 4.504114 6.096275 26 C 5.266796 2.371879 3.619182 2.355671 3.026417 27 C 6.425758 3.620458 2.345400 2.647563 3.662675 28 C 7.587079 4.073153 1.343353 4.030719 4.681023 29 C 7.825927 3.614677 2.347564 4.941177 5.159370 30 C 6.909553 2.344417 3.603893 4.791504 4.726952 31 C 5.596035 1.358424 4.058273 3.678795 3.697542 32 H 7.992260 6.954065 6.883932 4.779002 3.124255 33 H 6.832262 3.481866 4.982753 4.259372 2.135149 34 H 4.152547 4.778167 5.741804 0.975147 3.181426 35 H 2.840386 2.272331 6.215560 3.353163 4.125903 36 H 2.455740 7.228280 10.618628 6.066302 6.858863 37 H 4.426720 8.696470 11.380485 6.595510 7.263597 38 H 6.773532 10.779271 12.710954 8.004462 8.764615 39 H 7.115388 9.744842 9.815322 5.826423 7.440684 40 H 4.916532 7.368602 8.018414 3.656696 5.603625 41 H 6.572208 4.508162 2.587091 2.252230 3.767843 42 H 8.857831 4.504470 2.586076 5.983498 6.127136 43 H 7.341141 2.553453 4.504704 5.757969 5.456443 44 H 4.192001 2.293615 6.120143 3.357229 2.075654 45 H 3.519847 3.815274 6.768391 2.735856 2.038678 46 H 4.202108 4.644715 5.474538 2.605861 5.162418 47 H 3.441723 4.395131 6.574614 3.930899 5.958364 48 H 4.593722 3.481207 4.884399 3.352515 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405778 6.398037 0.000000 9 N 9.120985 11.183648 7.630402 0.000000 10 C 1.317228 1.358431 5.693068 9.864972 0.000000 11 C 2.201806 1.316914 5.648008 11.285129 2.085396 12 C 2.432743 3.601248 3.367188 10.032871 3.470694 13 C 3.305905 4.409367 2.975202 10.018144 4.293875 14 C 4.603987 5.896066 2.478614 10.050284 5.722243 15 C 5.734262 6.926692 3.180201 10.370836 6.775107 16 C 4.694268 6.421756 1.299494 8.886875 5.964210 17 C 6.013399 8.036853 2.302590 7.750877 7.326206 18 C 5.212048 7.342988 1.381418 6.859046 6.510140 19 C 8.191219 10.315460 6.490324 1.156906 9.021812 20 C 5.585386 7.821869 2.466975 5.385414 6.794291 21 C 6.483431 8.736037 3.729484 4.826091 7.647322 22 C 7.202634 9.446411 4.874343 3.504855 8.253447 23 C 7.133410 9.328724 5.087711 2.591600 8.087268 24 C 6.322853 8.473567 4.253279 3.507912 7.279092 25 C 5.497028 7.681194 2.874719 4.829508 6.591805 26 C 4.055344 4.388752 4.436095 11.362552 4.686230 27 C 4.435903 4.483470 5.202358 11.549765 4.812314 28 C 5.526267 5.073469 6.548394 12.868153 5.673270 29 C 6.217035 5.551849 7.214577 13.945327 6.354993 30 C 5.952534 5.471620 6.687912 13.800517 6.259742 31 C 4.938823 4.910868 5.360955 12.572995 5.474827 32 H 2.097375 2.149941 6.306094 9.547544 1.080732 33 H 3.230636 2.143583 6.153169 12.238763 3.144724 34 H 3.183388 4.948463 1.961205 8.168756 4.305869 35 H 5.087976 6.147960 3.317775 10.941571 6.150215 36 H 6.884259 8.930809 3.344343 7.699986 8.181679 37 H 6.847087 9.059469 4.065107 5.629831 8.038527 38 H 8.028069 10.252958 5.831563 3.483623 9.046487 39 H 6.588101 8.618598 4.893821 3.489405 7.420885 40 H 5.097373 7.171962 2.528048 5.643669 6.169360 41 H 4.220451 4.524303 4.955784 10.755300 4.599026 42 H 7.165146 6.279507 8.287545 14.949246 7.182951 43 H 6.744880 6.151131 7.440585 14.702877 7.030057 44 H 3.259608 3.965351 4.086846 10.966459 4.120347 45 H 2.507171 4.178439 2.754726 9.210436 3.736047 46 H 5.621556 6.933427 3.006132 9.654322 6.640453 47 H 6.627317 7.918428 3.469811 10.538752 7.732040 48 H 6.095213 6.952803 4.188041 11.338026 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380493 1.552108 0.000000 14 C 4.801648 2.546742 1.563647 0.000000 15 C 5.891899 3.919458 2.561060 1.535051 0.000000 16 C 5.455920 2.975739 2.527323 1.506669 2.481833 17 C 7.229009 4.805493 4.827538 3.916472 4.667658 18 C 6.667980 4.391116 4.281422 3.673974 4.351633 19 C 10.330492 8.961180 8.939246 8.924430 9.274597 20 C 7.366247 5.365349 5.294166 4.938756 5.488067 21 C 8.345164 6.398546 6.530808 6.145083 6.774876 22 C 9.214889 7.475258 7.596880 7.342404 7.890601 23 C 9.213385 7.668140 7.634505 7.542098 7.939732 24 C 8.334307 6.830352 6.609531 6.601394 6.880575 25 C 7.367962 5.636593 5.356573 5.241283 5.570691 26 C 3.313427 2.514658 1.525440 2.537089 3.000445 27 C 3.711278 3.579586 2.535115 3.621906 3.666182 28 C 4.379456 4.715226 3.805638 4.765444 4.658605 29 C 4.705262 5.072305 4.346934 5.118573 5.099423 30 C 4.392301 4.384548 3.843940 4.416957 4.642291 31 C 3.702383 3.103890 2.557425 3.121708 3.620392 32 H 3.128339 4.456548 5.220773 6.623068 7.623292 33 H 1.080487 2.867039 3.580543 4.883182 5.917525 34 H 4.326827 2.644622 1.931329 2.507982 3.107115 35 H 4.933354 2.744576 2.164613 1.092171 2.154604 36 H 8.153253 5.766470 5.886858 4.952381 5.664564 37 H 8.588613 6.546933 6.816503 6.306892 7.048976 38 H 10.048972 8.333709 8.556308 8.272485 8.869300 39 H 8.581221 7.288619 6.952910 7.078248 7.222962 40 H 6.822858 5.152658 4.643118 4.617567 4.797630 41 H 3.979962 3.821844 2.729824 3.865833 3.819179 42 H 5.535993 6.119007 5.429691 6.169036 6.063400 43 H 5.047546 5.061102 4.689136 5.087621 5.353328 44 H 2.737431 1.090178 2.183709 2.824579 4.234388 45 H 3.301970 1.089541 2.177438 2.730622 4.176339 46 H 6.050633 4.215426 2.777059 2.167137 1.091028 47 H 6.849810 4.714548 3.512396 2.173207 1.092111 48 H 5.885039 4.246417 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739096 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718345 3.028926 2.501465 3.717648 1.398531 22 C 5.973390 4.403683 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540149 4.932861 3.762615 2.453798 2.418187 25 C 4.158408 3.753221 2.486497 3.719713 1.397670 26 C 3.869845 6.254705 5.768848 10.311384 6.779077 27 C 4.880530 7.249787 6.575020 10.562594 7.396993 28 C 6.130259 8.536177 7.923465 11.900649 8.774654 29 C 6.575741 8.987569 8.560700 12.938545 9.562233 30 C 5.867739 8.211900 7.964553 12.743814 9.100189 31 C 4.528019 6.853825 6.612095 11.496478 7.769604 32 H 6.742759 7.914482 7.011098 8.798141 7.081415 33 H 5.746387 7.658059 7.228172 11.255290 8.074450 34 H 2.474107 4.225371 3.211212 7.113467 3.810179 35 H 2.119766 4.262938 4.330782 9.802265 5.703119 36 H 3.490692 1.079139 2.203807 6.596898 2.931257 37 H 4.821498 2.743988 2.723853 4.582884 2.157278 38 H 6.860831 5.069343 4.645772 2.670527 3.401931 39 H 6.182219 5.870251 4.631730 2.672863 3.401049 40 H 3.778547 4.019611 2.684242 4.593212 2.146479 41 H 4.904323 7.156601 6.307584 9.811084 6.943515 42 H 7.639393 10.053116 9.636627 13.957834 10.632570 43 H 6.506230 8.763117 8.656873 13.628135 9.867355 44 H 3.400074 5.170436 5.022231 9.879298 6.135973 45 H 2.558888 3.943951 3.543057 8.124857 4.482526 46 H 2.770013 4.799549 4.202643 8.595147 5.103876 47 H 2.686104 4.466805 4.388923 9.434080 5.580479 48 H 3.436652 5.700054 5.408251 10.257251 6.537442 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783153 2.406992 1.384574 0.000000 26 C 8.042173 9.084480 9.045284 7.945199 6.735496 27 C 8.719912 9.630785 9.394179 8.181409 7.095220 28 C 10.100102 11.012908 10.754785 9.521536 8.457594 29 C 10.849734 11.861589 11.730243 10.552638 9.408190 30 C 10.321252 11.431519 11.461755 10.378854 9.147457 31 C 8.966243 10.098731 10.187347 9.154959 7.893526 32 H 7.840268 8.276744 8.007499 7.257021 6.763353 33 H 9.082873 10.036256 10.088890 9.190247 8.144496 34 H 5.130267 6.017319 5.859947 4.746462 3.564723 35 H 6.797614 8.066594 8.396719 7.543987 6.170931 36 H 2.929317 4.245975 5.259982 5.268285 4.272700 37 H 1.084137 2.132386 3.384096 3.865752 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865974 3.389636 2.141939 1.082839 41 H 8.285332 9.081938 8.713669 7.448316 6.463020 42 H 11.926852 12.928177 12.768842 11.571015 10.447697 43 H 11.040657 12.203078 12.317368 11.281505 10.017649 44 H 7.090688 8.244563 8.557833 7.787073 6.556688 45 H 5.413364 6.511661 6.812645 6.099684 4.913887 46 H 6.457845 7.445112 7.323658 6.167769 4.937636 47 H 6.776739 7.932040 8.084695 7.119807 5.807972 48 H 7.837834 8.941692 8.944260 7.835608 6.553093 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660977 5.655539 6.493282 7.263059 7.268228 33 H 3.139878 3.619073 4.026083 4.049346 3.616193 34 H 3.201537 3.615002 4.998083 5.879700 5.637723 35 H 2.758636 4.033982 4.985816 5.040568 4.088534 36 H 7.308520 8.324962 9.605877 10.026598 9.206673 37 H 8.337241 9.154954 10.520262 11.155464 10.502987 38 H 10.059546 10.651254 12.034929 12.853423 12.376969 39 H 8.172607 8.225698 9.514366 10.638531 10.605639 40 H 5.921404 6.165234 7.505987 8.506585 8.338165 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726120 3.969151 4.899078 4.952538 4.021220 45 H 3.460110 4.490118 5.708637 6.124916 5.416834 46 H 3.319210 3.651113 4.734092 5.440787 5.224104 47 H 4.011043 4.727890 5.640805 5.965566 5.414591 48 H 2.674021 3.196310 3.933218 4.245567 3.861654 31 32 33 34 35 31 C 0.000000 32 H 6.516387 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934870 4.911519 0.000000 35 H 2.822058 7.124886 4.814843 3.506072 0.000000 36 H 7.851663 8.718811 8.589364 5.264566 5.207348 37 H 9.126867 8.297926 9.263142 5.657293 6.806042 38 H 11.029155 9.025696 10.875222 7.038927 8.934037 39 H 9.456542 7.310929 9.459583 5.028784 8.083679 40 H 7.142092 6.411613 7.557838 2.781653 5.630661 41 H 3.363022 5.300997 4.159861 3.175947 4.518452 42 H 3.383933 8.049182 4.813688 6.931872 6.047470 43 H 2.131760 8.058585 4.140107 6.556103 4.556135 44 H 2.785539 5.155751 2.705618 3.635897 2.578556 45 H 4.092608 4.583713 3.796953 2.550771 3.021600 46 H 4.245173 7.382252 6.227261 2.679905 3.059485 47 H 4.435598 8.574534 6.849003 3.916084 2.519364 48 H 3.077761 7.890654 5.746832 3.777890 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318247 0.000000 38 H 4.710411 2.458445 0.000000 39 H 6.280007 4.949501 4.293819 0.000000 40 H 4.740649 4.289741 4.949694 2.472888 0.000000 41 H 8.232531 8.831789 10.124616 7.389913 5.487440 42 H 11.088044 12.237883 13.925085 11.616322 9.526002 43 H 9.708389 11.138117 13.116444 11.561554 9.251137 44 H 6.066287 7.098644 9.049508 8.302214 6.116871 45 H 4.852481 5.510466 7.327756 6.672242 4.604625 46 H 5.807959 6.890407 8.470671 6.393351 4.055621 47 H 5.354514 6.961489 8.862541 7.537716 5.147815 48 H 6.693439 8.112308 9.930214 8.103156 5.716229 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951108 4.496249 0.000000 45 H 4.572980 7.182439 6.060080 1.771719 0.000000 46 H 3.492039 6.395912 6.057946 4.764044 4.401441 47 H 4.896177 6.880274 5.993630 4.925795 4.822363 48 H 3.557671 5.141875 4.557532 4.424712 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308885 0.0724174 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5207059479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000010 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1285 224. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000188 -0.000000603 -0.000000504 2 9 0.000000043 -0.000000054 -0.000000124 3 9 0.000000725 0.000000815 0.000000383 4 8 0.000000205 0.000000214 0.000000147 5 7 -0.000000381 0.000000123 0.000000402 6 7 -0.000000534 0.000000425 0.000000716 7 7 -0.000000478 0.000000586 0.000001078 8 7 0.000000004 -0.000000187 -0.000000398 9 7 -0.000000397 -0.000000153 0.000000079 10 6 -0.000000271 0.000000188 0.000000371 11 6 -0.000000297 0.000000127 0.000000404 12 6 -0.000000197 -0.000000004 0.000000081 13 6 -0.000000023 0.000000085 -0.000000021 14 6 0.000000148 -0.000000188 -0.000000323 15 6 0.000000520 0.000000020 -0.000000374 16 6 0.000000269 -0.000000259 -0.000000188 17 6 -0.000000274 -0.000000663 -0.000000484 18 6 -0.000000144 -0.000000291 -0.000000394 19 6 -0.000000393 -0.000000149 -0.000000037 20 6 -0.000000206 -0.000000379 -0.000000219 21 6 -0.000000358 -0.000000520 -0.000000172 22 6 -0.000000444 -0.000000541 -0.000000237 23 6 -0.000000273 -0.000000262 -0.000000053 24 6 -0.000000024 -0.000000054 0.000000111 25 6 -0.000000044 -0.000000141 -0.000000163 26 6 0.000000246 0.000000228 0.000000115 27 6 0.000000425 0.000000448 0.000000222 28 6 0.000000496 0.000000651 0.000000241 29 6 0.000000542 0.000000514 0.000000208 30 6 0.000000374 0.000000290 0.000000086 31 6 0.000000263 0.000000144 -0.000000086 32 1 -0.000000596 0.000000447 0.000000881 33 1 -0.000000287 0.000000290 0.000000461 34 1 0.000000129 0.000000042 0.000000045 35 1 0.000000119 -0.000000269 -0.000000334 36 1 -0.000000330 -0.000000809 -0.000000617 37 1 -0.000000542 -0.000000735 -0.000000389 38 1 -0.000000621 -0.000000640 -0.000000256 39 1 0.000000043 0.000000145 0.000000067 40 1 0.000000147 0.000000066 -0.000000101 41 1 0.000000447 0.000000521 0.000000259 42 1 0.000000629 0.000000641 0.000000253 43 1 0.000000344 0.000000219 -0.000000001 44 1 -0.000000285 -0.000000111 0.000000078 45 1 -0.000000313 -0.000000177 0.000000064 46 1 0.000000576 0.000000065 -0.000000313 47 1 0.000000580 -0.000000174 -0.000000584 48 1 0.000000627 0.000000068 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001078 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000080 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 20 DE= 3.91D-11 DEPred=-1.66D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00259 0.00288 0.00303 0.00368 0.00789 Eigenvalues --- 0.00987 0.01119 0.01375 0.01543 0.01648 Eigenvalues --- 0.01816 0.01896 0.01991 0.02113 0.02126 Eigenvalues --- 0.02176 0.02184 0.02212 0.02216 0.02229 Eigenvalues --- 0.02231 0.02238 0.02246 0.02251 0.02263 Eigenvalues --- 0.02272 0.02279 0.02295 0.02303 0.02323 Eigenvalues --- 0.02410 0.02505 0.02531 0.03183 0.03370 Eigenvalues --- 0.04373 0.04746 0.04952 0.05108 0.05422 Eigenvalues --- 0.05545 0.05618 0.05950 0.06537 0.06824 Eigenvalues --- 0.07192 0.08242 0.08911 0.09546 0.12666 Eigenvalues --- 0.15302 0.15661 0.15885 0.15987 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16016 0.16053 0.16274 0.16979 0.17481 Eigenvalues --- 0.19136 0.19407 0.20678 0.22028 0.22309 Eigenvalues --- 0.22538 0.22962 0.23416 0.23536 0.23716 Eigenvalues --- 0.24079 0.24432 0.24864 0.24884 0.24991 Eigenvalues --- 0.25011 0.25237 0.25431 0.25871 0.26656 Eigenvalues --- 0.27987 0.28833 0.29504 0.30235 0.30811 Eigenvalues --- 0.32577 0.33685 0.34183 0.34550 0.34694 Eigenvalues --- 0.34741 0.34947 0.35049 0.35078 0.35473 Eigenvalues --- 0.35533 0.35561 0.35588 0.35597 0.35670 Eigenvalues --- 0.35801 0.35937 0.36063 0.36243 0.37002 Eigenvalues --- 0.38827 0.39337 0.40361 0.42325 0.42799 Eigenvalues --- 0.43419 0.44009 0.46088 0.46146 0.46868 Eigenvalues --- 0.47070 0.47168 0.47277 0.47870 0.48057 Eigenvalues --- 0.48489 0.48917 0.49826 0.51585 0.52230 Eigenvalues --- 0.53095 0.53907 0.55221 0.56689 0.60051 Eigenvalues --- 0.65477 0.67100 1.30283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.73513948D-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: 0.37735 0.62265 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 0.00000 0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 0.00000 -0.00000 2.63974 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 0.00000 -0.00000 0.00000 -0.00000 2.61534 R46 2.04340 0.00000 -0.00000 0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.86977 0.00000 -0.00000 0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 0.00000 -0.00000 1.90964 A4 2.10700 0.00000 -0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 -0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96172 -0.00000 0.00000 -0.00000 0.00000 1.96172 A9 2.00845 -0.00000 -0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 -0.00000 0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 0.00000 -0.00000 0.00000 0.00000 1.92414 A19 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A26 1.92729 -0.00000 -0.00000 0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 -0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 0.00000 0.00000 -0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 0.00000 -0.00000 1.90861 A31 1.90286 0.00000 -0.00000 0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 -0.00000 0.00000 1.93297 A36 1.89728 0.00000 -0.00000 0.00000 -0.00000 1.89728 A37 1.89405 0.00000 -0.00000 0.00000 -0.00000 1.89405 A38 1.88901 0.00000 -0.00000 0.00000 0.00000 1.88901 A39 1.98293 0.00000 0.00000 -0.00000 0.00000 1.98293 A40 2.13722 -0.00000 -0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 0.00000 -0.00000 0.00000 1.92843 A43 2.11136 0.00000 -0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 0.00000 -0.00000 0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 -0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 -0.00000 0.00000 -0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 -0.00000 0.00000 -0.00000 0.00000 2.09367 A50 2.07584 0.00000 -0.00000 0.00000 -0.00000 2.07584 A51 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 -0.00000 0.00000 2.09684 A53 2.07811 0.00000 -0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 0.00000 0.00000 -0.00000 0.00000 2.09074 A55 2.10104 -0.00000 -0.00000 0.00000 -0.00000 2.10104 A56 2.09137 0.00000 0.00000 -0.00000 0.00000 2.09137 A57 2.09373 -0.00000 0.00000 -0.00000 0.00000 2.09373 A58 2.09651 -0.00000 -0.00000 0.00000 0.00000 2.09651 A59 2.09294 0.00000 -0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 -0.00000 0.00000 -0.00000 0.00000 2.09176 A61 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A62 2.10009 -0.00000 -0.00000 0.00000 -0.00000 2.10009 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 0.00000 0.00000 -0.00000 0.00000 2.08219 A65 2.09403 0.00000 -0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 -0.00000 -0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 0.00000 0.00000 0.00000 0.00000 2.13567 A68 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A69 2.09205 -0.00000 -0.00000 0.00000 -0.00000 2.09205 A70 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A71 2.10213 -0.00000 0.00000 -0.00000 0.00000 2.10213 A72 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 A73 2.07425 0.00000 -0.00000 0.00000 -0.00000 2.07425 A74 2.13868 0.00000 0.00000 -0.00000 0.00000 2.13868 A75 2.06294 0.00000 -0.00000 0.00000 -0.00000 2.06294 A76 2.09652 0.00000 0.00000 -0.00000 0.00000 2.09652 A77 2.12373 -0.00000 0.00000 -0.00000 0.00000 2.12373 A78 2.07881 0.00000 0.00000 -0.00000 0.00000 2.07881 A79 2.12401 -0.00000 0.00000 -0.00000 0.00000 2.12401 A80 2.08037 -0.00000 -0.00000 0.00000 -0.00000 2.08037 A81 2.07909 0.00000 0.00000 -0.00000 0.00000 2.07909 A82 2.05299 -0.00000 -0.00000 0.00000 -0.00000 2.05299 A83 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A84 3.14007 0.00000 0.00000 -0.00000 -0.00000 3.14007 A85 3.14369 0.00000 0.00000 0.00000 0.00000 3.14369 D1 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D2 3.11415 -0.00000 -0.00000 0.00000 -0.00000 3.11415 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11222 0.00000 -0.00000 -0.00000 -0.00000 -3.11222 D5 1.22002 0.00000 -0.00000 0.00000 -0.00000 1.22002 D6 -0.89177 -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 0.000016 0.000004 NO Predicted change in Energy=-2.930160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972938 7.928219 6.664838 2 9 0 -2.016163 10.804503 2.820268 3 9 0 2.344746 9.414252 -0.075972 4 8 0 1.087829 8.427470 4.442851 5 7 0 1.127852 11.183924 5.098874 6 7 0 2.113228 10.903756 5.981226 7 7 0 2.743678 12.571503 4.596204 8 7 0 -0.486051 7.382788 6.488520 9 7 0 3.760030 4.253298 12.002150 10 6 0 3.054913 11.759041 5.639455 11 6 0 1.526682 12.177257 4.283548 12 6 0 -0.105718 10.428686 5.104398 13 6 0 -0.056823 9.192872 4.166628 14 6 0 -1.345881 8.330513 4.365777 15 6 0 -1.351001 7.105459 3.440792 16 6 0 -1.469448 7.876113 5.796966 17 6 0 -2.189790 7.236978 8.030576 18 6 0 -0.870079 7.019977 7.764923 19 6 0 2.981394 4.724890 11.288177 20 6 0 0.124261 6.439268 8.684710 21 6 0 -0.111557 6.383587 10.062091 22 6 0 0.818904 5.820978 10.917636 23 6 0 2.013437 5.307978 10.404197 24 6 0 2.263970 5.367262 9.031235 25 6 0 1.324864 5.929055 8.182995 26 6 0 0.055936 9.654896 2.717219 27 6 0 1.166451 9.314386 1.949503 28 6 0 1.262923 9.758393 0.642236 29 6 0 0.289390 10.541643 0.048766 30 6 0 -0.823594 10.889374 0.803621 31 6 0 -0.916901 10.443656 2.108419 32 1 0 3.998556 11.804313 6.164308 33 1 0 0.904270 12.576093 3.495523 34 1 0 0.953511 8.014716 5.316066 35 1 0 -2.208344 8.957916 4.130490 36 1 0 -2.739651 7.013088 8.931723 37 1 0 -1.023454 6.799393 10.475495 38 1 0 0.630585 5.783619 11.984239 39 1 0 3.191675 4.971061 8.634994 40 1 0 1.514416 5.970957 7.117699 41 1 0 1.950177 8.707165 2.381138 42 1 0 0.405469 10.868391 -0.977345 43 1 0 -1.620075 11.499983 0.395491 44 1 0 -0.926509 11.086829 4.818671 45 1 0 -0.258432 10.105039 6.133490 46 1 0 -0.459420 6.501156 3.614695 47 1 0 -2.233408 6.489507 3.626981 48 1 0 -1.363267 7.411810 2.393479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895829 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655782 4.232946 4.793051 0.000000 5 N 5.465193 3.901390 5.602820 2.833727 0.000000 6 N 5.932135 5.201286 6.241944 3.090313 1.352036 7 N 7.649773 5.378879 5.653018 4.465240 2.188366 8 N 2.552095 5.244563 7.431877 2.784460 4.357113 9 N 9.344775 12.672397 13.210583 9.039212 10.130012 10 C 7.215372 5.880032 6.218398 4.049771 2.082438 11 C 6.631097 4.071535 5.225786 3.778740 1.345561 12 C 4.111965 3.001382 5.819801 2.422203 1.446413 13 C 4.042787 2.872117 4.880184 1.404410 2.497364 14 C 2.845143 2.993076 5.875742 2.436859 3.846913 15 C 3.701633 3.809254 5.599705 2.949530 5.052507 16 C 1.736779 4.211306 7.169752 2.945723 4.263204 17 C 1.719412 6.317016 9.540369 5.003181 5.931273 18 C 2.541084 6.331332 8.806094 4.104948 5.332729 19 C 8.190888 11.560396 12.310130 8.009567 9.135765 20 C 3.986164 7.617636 9.514759 4.782758 6.031350 21 C 4.702629 8.695748 10.862719 6.098511 7.015190 22 C 6.074934 9.921719 11.666157 6.984909 7.919257 23 C 6.761095 10.196344 11.260780 6.791584 7.966018 24 C 6.291545 9.298346 9.966237 5.639277 7.112509 25 C 4.977204 7.980682 9.022044 4.504102 6.096249 26 C 5.266800 2.371879 3.619182 2.355671 3.026419 27 C 6.425759 3.620458 2.345400 2.647562 3.662676 28 C 7.587080 4.073153 1.343353 4.030718 4.681026 29 C 7.825930 3.614677 2.347564 4.941176 5.159374 30 C 6.909558 2.344417 3.603893 4.791504 4.726955 31 C 5.596040 1.358424 4.058273 3.678794 3.697545 32 H 7.992269 6.954069 6.883935 4.778997 3.124255 33 H 6.832279 3.481872 4.982748 4.259367 2.135149 34 H 4.152549 4.778167 5.741804 0.975147 3.181422 35 H 2.840387 2.272333 6.215560 3.353163 4.125904 36 H 2.455740 7.228288 10.618627 6.066304 6.858876 37 H 4.426720 8.696487 11.380497 6.595524 7.263627 38 H 6.773531 10.779282 12.710961 8.004471 8.764635 39 H 7.115389 9.744828 9.815302 5.826405 7.440644 40 H 4.916534 7.368587 8.018393 3.656671 5.603580 41 H 6.572208 4.508162 2.587091 2.252230 3.767844 42 H 8.857833 4.504470 2.586076 5.983498 6.127140 43 H 7.341147 2.553453 4.504704 5.757969 5.456447 44 H 4.192019 2.293615 6.120142 3.357229 2.075654 45 H 3.519860 3.815273 6.768392 2.735857 2.038678 46 H 4.202101 4.644713 5.474532 2.605860 5.162416 47 H 3.441711 4.395131 6.574609 3.930898 5.958363 48 H 4.593716 3.481204 4.884396 3.352516 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405771 6.398029 0.000000 9 N 9.120969 11.183628 7.630402 0.000000 10 C 1.317228 1.358431 5.693059 9.864950 0.000000 11 C 2.201806 1.316914 5.648003 11.285114 2.085396 12 C 2.432743 3.601248 3.367186 10.032866 3.470694 13 C 3.305905 4.409364 2.975201 10.018141 4.293873 14 C 4.603986 5.896065 2.478614 10.050284 5.722241 15 C 5.734261 6.926688 3.180203 10.370840 6.775103 16 C 4.694266 6.421756 1.299494 8.886875 5.964208 17 C 6.013406 8.036863 2.302590 7.750878 7.326214 18 C 5.212047 7.342987 1.381418 6.859046 6.510138 19 C 8.191204 10.315441 6.490324 1.156906 9.021792 20 C 5.585381 7.821863 2.466975 5.385414 6.794283 21 C 6.483445 8.736051 3.729486 4.826090 7.647336 22 C 7.202642 9.446420 4.874344 3.504855 8.253455 23 C 7.133397 9.328709 5.087711 2.591600 8.087252 24 C 6.322820 8.473530 4.253277 3.507912 7.279052 25 C 5.496995 7.681159 2.874717 4.829508 6.591767 26 C 4.055347 4.388752 4.436094 11.362548 4.686230 27 C 4.435907 4.483468 5.202356 11.549760 4.812314 28 C 5.526272 5.073469 6.548392 12.868148 5.673272 29 C 6.217040 5.551852 7.214576 13.945322 6.354997 30 C 5.952539 5.471625 6.687911 13.800513 6.259747 31 C 4.938826 4.910871 5.360954 12.572992 5.474830 32 H 2.097375 2.149941 6.306084 9.547518 1.080732 33 H 3.230636 2.143582 6.153165 12.238750 3.144724 34 H 3.183384 4.948455 1.961203 8.168753 4.305861 35 H 5.087976 6.147961 3.317774 10.941570 6.150215 36 H 6.884269 8.930823 3.344343 7.699988 8.181691 37 H 6.847118 9.059503 4.065111 5.629831 8.038561 38 H 8.028089 10.252980 5.831565 3.483624 9.046508 39 H 6.588051 8.618541 4.893818 3.489405 7.420824 40 H 5.097319 7.171906 2.528044 5.643669 6.169299 41 H 4.220454 4.524298 4.955782 10.755295 4.599024 42 H 7.165152 6.279512 8.287543 14.949242 7.182956 43 H 6.744885 6.151138 7.440585 14.702874 7.030063 44 H 3.259608 3.965353 4.086847 10.966456 4.120348 45 H 2.507171 4.178440 2.754724 9.210433 3.736047 46 H 5.621554 6.933420 3.006135 9.654326 6.640447 47 H 6.627315 7.918426 3.469814 10.538756 7.732036 48 H 6.095213 6.952800 4.188043 11.338030 6.996791 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380491 1.552108 0.000000 14 C 4.801648 2.546742 1.563647 0.000000 15 C 5.891896 3.919458 2.561060 1.535051 0.000000 16 C 5.455921 2.975742 2.527323 1.506669 2.481833 17 C 7.229021 4.805504 4.827541 3.916472 4.667653 18 C 6.667982 4.391121 4.281423 3.673975 4.351633 19 C 10.330479 8.961176 8.939243 8.924430 9.274600 20 C 7.366244 5.365350 5.294166 4.938756 5.488068 21 C 8.345179 6.398561 6.530816 6.145085 6.774875 22 C 9.214899 7.475268 7.596886 7.342406 7.890601 23 C 9.213374 7.668137 7.634503 7.542098 7.939735 24 C 8.334277 6.830336 6.609521 6.601392 6.880582 25 C 7.367934 5.636577 5.356562 5.241281 5.570697 26 C 3.313426 2.514658 1.525440 2.537089 3.000443 27 C 3.711275 3.579587 2.535115 3.621905 3.666179 28 C 4.379455 4.715226 3.805638 4.765443 4.658601 29 C 4.705264 5.072306 4.346934 5.118573 5.099420 30 C 4.392304 4.384549 3.843940 4.416957 4.642288 31 C 3.702386 3.103890 2.557425 3.121708 3.620390 32 H 3.128339 4.456548 5.220771 6.623065 7.623288 33 H 1.080487 2.867039 3.580541 4.883182 5.917523 34 H 4.326820 2.644621 1.931329 2.507983 3.107117 35 H 4.933357 2.744576 2.164614 1.092171 2.154604 36 H 8.153268 5.766483 5.886862 4.952380 5.664557 37 H 8.588646 6.546960 6.816518 6.306897 7.048972 38 H 10.048993 8.333727 8.556318 8.272488 8.869298 39 H 8.581175 7.288593 6.952893 7.078245 7.222970 40 H 6.822810 5.152627 4.643097 4.617562 4.797641 41 H 3.979957 3.821844 2.729824 3.865832 3.819176 42 H 5.535996 6.119008 5.429691 6.169036 6.063396 43 H 5.047551 5.061103 4.689136 5.087621 5.353326 44 H 2.737432 1.090178 2.183709 2.824581 4.234389 45 H 3.301971 1.089541 2.177438 2.730621 4.176339 46 H 6.050628 4.215426 2.777058 2.167137 1.091028 47 H 6.849808 4.714548 3.512396 2.173207 1.092111 48 H 5.885037 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739095 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718347 3.028924 2.501465 3.717648 1.398531 22 C 5.973391 4.403682 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540148 4.932862 3.762615 2.453798 2.418187 25 C 4.158407 3.753223 2.486497 3.719713 1.397670 26 C 3.869845 6.254708 5.768849 10.311381 6.779077 27 C 4.880529 7.249788 6.575019 10.562590 7.396991 28 C 6.130258 8.536177 7.923464 11.900644 8.774652 29 C 6.575740 8.987571 8.560700 12.938541 9.562232 30 C 5.867739 8.211904 7.964555 12.743811 9.100189 31 C 4.528020 6.853829 6.612096 11.496476 7.769605 32 H 6.742756 7.914488 7.011094 8.798117 7.081405 33 H 5.746389 7.658072 7.228176 11.255278 8.074448 34 H 2.474107 4.225373 3.211212 7.113464 3.810178 35 H 2.119766 4.262938 4.330782 9.802264 5.703118 36 H 3.490692 1.079139 2.203808 6.596899 2.931258 37 H 4.821501 2.743984 2.723854 4.582883 2.157278 38 H 6.860833 5.069341 4.645772 2.670527 3.401931 39 H 6.182217 5.870253 4.631731 2.672863 3.401049 40 H 3.778545 4.019614 2.684243 4.593211 2.146479 41 H 4.904321 7.156601 6.307583 9.811079 6.943512 42 H 7.639393 10.053117 9.636626 13.957830 10.632569 43 H 6.506232 8.763122 8.656875 13.628133 9.867355 44 H 3.400079 5.170451 5.022238 9.879295 6.135976 45 H 2.558889 3.943963 3.543063 8.124855 4.482528 46 H 2.770012 4.799543 4.202643 8.595152 5.103877 47 H 2.686103 4.466796 4.388921 9.434084 5.580479 48 H 3.436651 5.700050 5.408251 10.257254 6.537443 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783153 2.406992 1.384574 0.000000 26 C 8.042180 9.084486 9.045282 7.945188 6.735486 27 C 8.719918 9.630789 9.394175 8.181397 7.095208 28 C 10.100107 11.012912 10.754781 9.521524 8.457582 29 C 10.849741 11.861594 11.730240 10.552627 9.408180 30 C 10.321259 11.431524 11.461753 10.378844 9.147447 31 C 8.966250 10.098737 10.187345 9.154950 7.893517 32 H 7.840281 8.276751 8.007478 7.256975 6.763311 33 H 9.082888 10.036266 10.088881 9.190220 8.144471 34 H 5.130273 6.017324 5.859944 4.746451 3.564711 35 H 6.797616 8.066596 8.396719 7.543984 6.170928 36 H 2.929314 4.245973 5.259983 5.268288 4.272704 37 H 1.084137 2.132386 3.384096 3.865752 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865974 3.389636 2.141938 1.082839 41 H 8.285337 9.081941 8.713664 7.448303 6.463007 42 H 11.926858 12.928182 12.768839 11.571004 10.447686 43 H 11.040665 12.203084 12.317367 11.281496 10.017640 44 H 7.090704 8.244576 8.557832 7.787060 6.556675 45 H 5.413380 6.511673 6.812644 6.099670 4.913872 46 H 6.457843 7.445112 7.323662 6.167777 4.937644 47 H 6.776733 7.932036 8.084699 7.119818 5.807983 48 H 7.837833 8.941693 8.944263 7.835613 6.553098 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660977 5.655540 6.493285 7.263065 7.268233 33 H 3.139876 3.619068 4.026079 4.049346 3.616196 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758637 4.033983 4.985817 5.040569 4.088535 36 H 7.308523 8.324962 9.605877 10.026600 9.206678 37 H 8.337255 9.154966 10.520274 11.155477 10.503002 38 H 10.059556 10.651263 12.034937 12.853433 12.376979 39 H 8.172590 8.225679 9.514347 10.638513 10.605622 40 H 5.921384 6.165212 7.505966 8.506567 8.338147 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899077 4.952537 4.021220 45 H 3.460110 4.490119 5.708638 6.124916 5.416834 46 H 3.319206 3.651107 4.734086 5.440781 5.224100 47 H 4.011041 4.727887 5.640802 5.965563 5.414589 48 H 2.674019 3.196308 3.933214 4.245563 3.861651 31 32 33 34 35 31 C 0.000000 32 H 6.516390 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934861 4.911514 0.000000 35 H 2.822059 7.124886 4.814847 3.506072 0.000000 36 H 7.851669 8.718822 8.589381 5.264568 5.207349 37 H 9.126882 8.297960 9.263175 5.657305 6.806047 38 H 11.029166 9.025718 10.875244 7.038935 8.934040 39 H 9.456526 7.310860 9.459541 5.028767 8.083674 40 H 7.142075 6.411548 7.557795 2.781627 5.630656 41 H 3.363022 5.300996 4.159854 3.175947 4.518452 42 H 3.383933 8.049189 4.813688 6.931871 6.047471 43 H 2.131760 8.058591 4.140112 6.556103 4.556136 44 H 2.785539 5.155752 2.705620 3.635898 2.578558 45 H 4.092608 4.583714 3.796954 2.550772 3.021598 46 H 4.245170 7.382245 6.227256 2.679907 3.059485 47 H 4.435597 8.574530 6.849003 3.916085 2.519364 48 H 3.077758 7.890651 5.746829 3.777892 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318238 0.000000 38 H 4.710407 2.458445 0.000000 39 H 6.280012 4.949501 4.293819 0.000000 40 H 4.740654 4.289742 4.949694 2.472888 0.000000 41 H 8.232530 8.831800 10.124624 7.389892 5.487416 42 H 11.088046 12.237896 13.925095 11.616304 9.525984 43 H 9.708395 11.138132 13.116454 11.561539 9.251121 44 H 6.066305 7.098674 9.049528 8.302191 6.116845 45 H 4.852496 5.510496 7.327775 6.672218 4.604595 46 H 5.807952 6.890403 8.470669 6.393363 4.055635 47 H 5.354503 6.961477 8.862533 7.537732 5.147833 48 H 6.693433 8.112306 9.930213 8.103164 5.716237 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951107 4.496248 0.000000 45 H 4.572981 7.182440 6.060080 1.771719 0.000000 46 H 3.492034 6.395906 6.057942 4.764045 4.401442 47 H 4.896174 6.880270 5.993628 4.925797 4.822363 48 H 3.557670 5.141871 4.557528 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724175 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208275099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3135 1529. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000007 -0.000000576 -0.000000576 2 9 0.000000115 -0.000000099 -0.000000127 3 9 0.000000697 0.000000843 0.000000407 4 8 0.000000168 0.000000234 0.000000112 5 7 -0.000000270 0.000000190 0.000000356 6 7 -0.000000390 0.000000147 0.000000507 7 7 -0.000000552 0.000000421 0.000000776 8 7 0.000000062 -0.000000261 -0.000000262 9 7 -0.000000290 -0.000000222 0.000000180 10 6 -0.000000470 0.000000392 0.000000767 11 6 -0.000000295 0.000000349 0.000000453 12 6 -0.000000324 -0.000000042 0.000000126 13 6 0.000000119 0.000000050 -0.000000048 14 6 0.000000179 -0.000000135 -0.000000246 15 6 0.000000524 -0.000000052 -0.000000414 16 6 -0.000000101 -0.000000222 -0.000000446 17 6 -0.000000148 -0.000000600 -0.000000525 18 6 -0.000000210 -0.000000453 -0.000000129 19 6 -0.000000609 -0.000000030 -0.000000213 20 6 -0.000000134 -0.000000350 -0.000000319 21 6 -0.000000367 -0.000000521 -0.000000260 22 6 -0.000000307 -0.000000509 -0.000000214 23 6 -0.000000202 -0.000000293 -0.000000073 24 6 -0.000000110 -0.000000117 0.000000149 25 6 -0.000000062 -0.000000134 -0.000000032 26 6 0.000000244 0.000000238 0.000000060 27 6 0.000000392 0.000000481 0.000000237 28 6 0.000000601 0.000000595 0.000000220 29 6 0.000000528 0.000000532 0.000000197 30 6 0.000000339 0.000000297 0.000000080 31 6 0.000000195 0.000000158 0.000000029 32 1 -0.000000573 0.000000454 0.000000891 33 1 -0.000000264 0.000000240 0.000000522 34 1 0.000000090 0.000000096 0.000000063 35 1 0.000000159 -0.000000238 -0.000000339 36 1 -0.000000307 -0.000000767 -0.000000619 37 1 -0.000000513 -0.000000663 -0.000000374 38 1 -0.000000589 -0.000000578 -0.000000257 39 1 -0.000000030 0.000000091 0.000000080 40 1 0.000000106 -0.000000016 -0.000000093 41 1 0.000000444 0.000000537 0.000000253 42 1 0.000000638 0.000000651 0.000000232 43 1 0.000000348 0.000000216 -0.000000010 44 1 -0.000000266 -0.000000113 0.000000067 45 1 -0.000000303 -0.000000168 0.000000072 46 1 0.000000562 0.000000066 -0.000000322 47 1 0.000000562 -0.000000186 -0.000000587 48 1 0.000000620 0.000000068 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000891 RMS 0.000000368 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 0.000000050 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 21 DE= -1.86D-11 DEPred=-2.93D-11 R= 6.36D-01 Trust test= 6.36D-01 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00189 0.00291 0.00312 0.00586 0.00782 Eigenvalues --- 0.00999 0.01123 0.01341 0.01524 0.01646 Eigenvalues --- 0.01816 0.01900 0.01998 0.02113 0.02126 Eigenvalues --- 0.02176 0.02185 0.02212 0.02216 0.02230 Eigenvalues --- 0.02232 0.02238 0.02247 0.02251 0.02264 Eigenvalues --- 0.02273 0.02284 0.02295 0.02304 0.02324 Eigenvalues --- 0.02409 0.02504 0.02531 0.03187 0.03387 Eigenvalues --- 0.04353 0.04764 0.04968 0.05118 0.05423 Eigenvalues --- 0.05539 0.05619 0.05952 0.06554 0.06793 Eigenvalues --- 0.07182 0.08245 0.08916 0.09528 0.12671 Eigenvalues --- 0.15350 0.15670 0.15878 0.15987 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16006 Eigenvalues --- 0.16014 0.16054 0.16306 0.17030 0.17453 Eigenvalues --- 0.19177 0.19381 0.20641 0.22027 0.22291 Eigenvalues --- 0.22523 0.22952 0.23439 0.23520 0.23688 Eigenvalues --- 0.24044 0.24441 0.24812 0.24890 0.24991 Eigenvalues --- 0.25001 0.25232 0.25440 0.25870 0.26630 Eigenvalues --- 0.27913 0.28841 0.29504 0.30238 0.30822 Eigenvalues --- 0.32553 0.33630 0.34145 0.34549 0.34694 Eigenvalues --- 0.34739 0.34937 0.35009 0.35046 0.35471 Eigenvalues --- 0.35533 0.35561 0.35586 0.35597 0.35669 Eigenvalues --- 0.35804 0.35938 0.36064 0.36223 0.37033 Eigenvalues --- 0.38787 0.39361 0.40382 0.42332 0.42801 Eigenvalues --- 0.43398 0.43960 0.45984 0.46095 0.46840 Eigenvalues --- 0.47054 0.47175 0.47273 0.47815 0.48049 Eigenvalues --- 0.48478 0.48879 0.49806 0.51613 0.52253 Eigenvalues --- 0.53091 0.53926 0.55309 0.56884 0.60054 Eigenvalues --- 0.65613 0.67078 1.30315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.67894973D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89046242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10700 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96172 0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.223405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972927 7.928248 6.664847 2 9 0 -2.016166 10.804490 2.820262 3 9 0 2.344758 9.414264 -0.075966 4 8 0 1.087835 8.427475 4.442854 5 7 0 1.127841 11.183934 5.098870 6 7 0 2.113220 10.903775 5.981220 7 7 0 2.743651 12.571533 4.596204 8 7 0 -0.486049 7.382779 6.488518 9 7 0 3.760017 4.253260 12.002143 10 6 0 3.054895 11.759072 5.639452 11 6 0 1.526659 12.177274 4.283546 12 6 0 -0.105723 10.428686 5.104396 13 6 0 -0.056820 9.192871 4.166628 14 6 0 -1.345874 8.330507 4.365775 15 6 0 -1.350987 7.105449 3.440795 16 6 0 -1.469443 7.876113 5.796966 17 6 0 -2.189780 7.237006 8.030586 18 6 0 -0.870074 7.019983 7.764926 19 6 0 2.981384 4.724860 11.288171 20 6 0 0.124263 6.439265 8.684711 21 6 0 -0.111541 6.383612 10.062096 22 6 0 0.818917 5.820994 10.917638 23 6 0 2.013432 5.307958 10.404193 24 6 0 2.263950 5.367214 9.031229 25 6 0 1.324848 5.929017 8.182990 26 6 0 0.055940 9.654894 2.717219 27 6 0 1.166459 9.314391 1.949506 28 6 0 1.262932 9.758398 0.642239 29 6 0 0.289395 10.541642 0.048766 30 6 0 -0.823593 10.889366 0.803618 31 6 0 -0.916900 10.443649 2.108416 32 1 0 3.998538 11.804354 6.164305 33 1 0 0.904241 12.576105 3.495522 34 1 0 0.953516 8.014717 5.316068 35 1 0 -2.208339 8.957905 4.130484 36 1 0 -2.739639 7.013130 8.931738 37 1 0 -1.023423 6.799446 10.475503 38 1 0 0.630609 5.783657 11.984245 39 1 0 3.191641 4.970983 8.634982 40 1 0 1.514388 5.970897 7.117691 41 1 0 1.950188 8.707175 2.381142 42 1 0 0.405475 10.868391 -0.977345 43 1 0 -1.620077 11.499971 0.395486 44 1 0 -0.926519 11.086822 4.818669 45 1 0 -0.258434 10.105038 6.133488 46 1 0 -0.459404 6.501150 3.614704 47 1 0 -2.233392 6.489494 3.626983 48 1 0 -1.363250 7.411797 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895814 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655777 4.232946 4.793052 0.000000 5 N 5.465169 3.901386 5.602816 2.833730 0.000000 6 N 5.932116 5.201283 6.241935 3.090315 1.352036 7 N 7.649748 5.378872 5.653019 4.465250 2.188366 8 N 2.552095 5.244565 7.431880 2.784464 4.357125 9 N 9.344774 12.672405 13.210588 9.039218 10.130042 10 C 7.215350 5.880027 6.218394 4.049779 2.082438 11 C 6.631070 4.071529 5.225788 3.778749 1.345561 12 C 4.111940 3.001382 5.819799 2.422203 1.446413 13 C 4.042777 2.872117 4.880184 1.404410 2.497364 14 C 2.845143 2.993074 5.875744 2.436860 3.846913 15 C 3.701648 3.809255 5.599711 2.949530 5.052508 16 C 1.736778 4.211302 7.169754 2.945724 4.263203 17 C 1.719412 6.317005 9.540370 5.003178 5.931256 18 C 2.541084 6.331329 8.806096 4.104948 5.332730 19 C 8.190888 11.560402 12.310135 8.009572 9.135792 20 C 3.986164 7.617636 9.514761 4.782760 6.031360 21 C 4.702630 8.695741 10.862714 6.098504 7.015181 22 C 6.074935 9.921715 11.666153 6.984904 7.919256 23 C 6.761095 10.196349 11.260785 6.791589 7.966042 24 C 6.291544 9.298358 9.966250 5.639292 7.112553 25 C 4.977203 7.980693 9.022057 4.504118 6.096291 26 C 5.266793 2.371879 3.619182 2.355671 3.026417 27 C 6.425757 3.620458 2.345400 2.647563 3.662674 28 C 7.587078 4.073153 1.343353 4.030719 4.681022 29 C 7.825925 3.614677 2.347564 4.941177 5.159369 30 C 6.909549 2.344417 3.603893 4.791504 4.726950 31 C 5.596030 1.358424 4.058273 3.678795 3.697541 32 H 7.992250 6.954064 6.883930 4.779005 3.124255 33 H 6.832249 3.481864 4.982756 4.259375 2.135149 34 H 4.152545 4.778167 5.741804 0.975147 3.181430 35 H 2.840385 2.272330 6.215560 3.353163 4.125903 36 H 2.455740 7.228275 10.618628 6.066300 6.858854 37 H 4.426721 8.696472 11.380484 6.595509 7.263597 38 H 6.773532 10.779275 12.710952 8.004461 8.764623 39 H 7.115388 9.744846 9.815324 5.826428 7.440707 40 H 4.916532 7.368605 8.018416 3.656703 5.603643 41 H 6.572207 4.508162 2.587091 2.252230 3.767842 42 H 8.857829 4.504470 2.586076 5.983498 6.127134 43 H 7.341137 2.553453 4.504704 5.757969 5.456442 44 H 4.191986 2.293615 6.120143 3.357229 2.075654 45 H 3.519834 3.815275 6.768390 2.735855 2.038678 46 H 4.202115 4.644715 5.474542 2.605861 5.162418 47 H 3.441735 4.395131 6.574616 3.930899 5.958364 48 H 4.593729 3.481208 4.884401 3.352514 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405787 6.398045 0.000000 9 N 9.121008 11.183676 7.630402 0.000000 10 C 1.317228 1.358431 5.693078 9.865001 0.000000 11 C 2.201806 1.316914 5.648015 11.285150 2.085397 12 C 2.432743 3.601248 3.367193 10.032883 3.470694 13 C 3.305906 4.409368 2.975204 10.018148 4.293876 14 C 4.603988 5.896068 2.478613 10.050282 5.722244 15 C 5.734263 6.926694 3.180195 10.370825 6.775108 16 C 4.694269 6.421756 1.299494 8.886874 5.964211 17 C 6.013393 8.036846 2.302590 7.750877 7.326200 18 C 5.212052 7.342991 1.381418 6.859045 6.510145 19 C 8.191241 10.315485 6.490324 1.156906 9.021839 20 C 5.585397 7.821879 2.466975 5.385414 6.794303 21 C 6.483439 8.736044 3.729484 4.826090 7.647330 22 C 7.202646 9.446424 4.874343 3.504855 8.253461 23 C 7.133430 9.328746 5.087711 2.591600 8.087291 24 C 6.322878 8.473593 4.253278 3.507911 7.279120 25 C 5.497048 7.681215 2.874719 4.829507 6.591828 26 C 4.055344 4.388753 4.436097 11.362555 4.686229 27 C 4.435901 4.483471 5.202359 11.549766 4.812313 28 C 5.526265 5.073470 6.548394 12.868154 5.673268 29 C 6.217033 5.551848 7.214578 13.945329 6.354990 30 C 5.952533 5.471619 6.687913 13.800520 6.259741 31 C 4.938822 4.910867 5.360956 12.572999 5.474826 32 H 2.097375 2.149941 6.306104 9.547579 1.080732 33 H 3.230636 2.143583 6.153174 12.238782 3.144724 34 H 3.183394 4.948470 1.961207 8.168759 4.305875 35 H 5.087977 6.147960 3.317775 10.941572 6.150216 36 H 6.884251 8.930799 3.344343 7.699987 8.181670 37 H 6.847088 9.059470 4.065108 5.629831 8.038529 38 H 8.028079 10.252968 5.831564 3.483623 9.046499 39 H 6.588131 8.618631 4.893820 3.489405 7.420920 40 H 5.097397 7.171986 2.528047 5.643668 6.169386 41 H 4.220449 4.524306 4.955785 10.755300 4.599026 42 H 7.165143 6.279507 8.287545 14.949248 7.182948 43 H 6.744878 6.151129 7.440586 14.702881 7.030055 44 H 3.259608 3.965350 4.086850 10.966471 4.120347 45 H 2.507172 4.178439 2.754732 9.210449 3.736047 46 H 5.621557 6.933430 3.006125 9.654307 6.640456 47 H 6.627318 7.918430 3.469805 10.538738 7.732041 48 H 6.095213 6.952805 4.188036 11.338015 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380494 1.552108 0.000000 14 C 4.801649 2.546741 1.563647 0.000000 15 C 5.891900 3.919458 2.561060 1.535051 0.000000 16 C 5.455919 2.975737 2.527322 1.506668 2.481833 17 C 7.229002 4.805486 4.827535 3.916472 4.667661 18 C 6.667982 4.391117 4.281422 3.673974 4.351631 19 C 10.330512 8.961191 8.939250 8.924428 9.274587 20 C 7.366255 5.365354 5.294168 4.938755 5.488061 21 C 8.345170 6.398550 6.530809 6.145083 6.774872 22 C 9.214900 7.475264 7.596882 7.342403 7.890595 23 C 9.213402 7.668150 7.634508 7.542097 7.939723 24 C 8.334327 6.830363 6.609536 6.601393 6.880565 25 C 7.367979 5.636603 5.356577 5.241282 5.570682 26 C 3.313427 2.514658 1.525440 2.537089 3.000446 27 C 3.711279 3.579586 2.535115 3.621906 3.666183 28 C 4.379456 4.715225 3.805638 4.765445 4.658607 29 C 4.705261 5.072305 4.346934 5.118574 5.099425 30 C 4.392299 4.384548 3.843940 4.416957 4.642292 31 C 3.702382 3.103890 2.557425 3.121708 3.620393 32 H 3.128339 4.456548 5.220774 6.623070 7.623294 33 H 1.080487 2.867039 3.580543 4.883181 5.917526 34 H 4.326832 2.644624 1.931330 2.507982 3.107112 35 H 4.933354 2.744576 2.164614 1.092171 2.154604 36 H 8.153243 5.766461 5.886854 4.952380 5.664568 37 H 8.588613 6.546934 6.816502 6.306893 7.048975 38 H 10.048980 8.333714 8.556309 8.272485 8.869295 39 H 8.581247 7.288633 6.952915 7.078246 7.222949 40 H 6.822877 5.152669 4.643122 4.617564 4.797619 41 H 3.979963 3.821843 2.729824 3.865834 3.819181 42 H 5.535992 6.119007 5.429691 6.169036 6.063402 43 H 5.047544 5.061102 4.689136 5.087621 5.353329 44 H 2.737430 1.090178 2.183708 2.824578 4.234387 45 H 3.301970 1.089541 2.177438 2.730622 4.176338 46 H 6.050635 4.215426 2.777059 2.167137 1.091028 47 H 6.849810 4.714547 3.512396 2.173207 1.092111 48 H 5.885040 4.246417 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607850 5.702155 0.000000 20 C 3.597708 2.533587 1.473751 4.228514 0.000000 21 C 4.718346 3.028926 2.501465 3.717648 1.398531 22 C 5.973390 4.403683 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540149 4.932861 3.762615 2.453797 2.418187 25 C 4.158408 3.753221 2.486497 3.719712 1.397670 26 C 3.869845 6.254703 5.768848 10.311386 6.779078 27 C 4.880530 7.249786 6.575020 10.562595 7.396993 28 C 6.130259 8.536176 7.923465 11.900649 8.774655 29 C 6.575740 8.987568 8.560700 12.938547 9.562234 30 C 5.867738 8.211898 7.964553 12.743816 9.100190 31 C 4.528018 6.853822 6.612095 11.496481 7.769606 32 H 6.742761 7.914476 7.011103 8.798173 7.081428 33 H 5.746385 7.658050 7.228173 11.255307 8.074456 34 H 2.474106 4.225370 3.211212 7.113469 3.810180 35 H 2.119766 4.262937 4.330782 9.802265 5.703119 36 H 3.490692 1.079139 2.203807 6.596898 2.931258 37 H 4.821499 2.743988 2.723854 4.582883 2.157278 38 H 6.860832 5.069343 4.645772 2.670527 3.401931 39 H 6.182218 5.870251 4.631730 2.672863 3.401049 40 H 3.778546 4.019611 2.684242 4.593211 2.146479 41 H 4.904324 7.156601 6.307585 9.811084 6.943515 42 H 7.639393 10.053115 9.636627 13.957835 10.632571 43 H 6.506230 8.763115 8.656873 13.628139 9.867356 44 H 3.400071 5.170427 5.022230 9.879308 6.135977 45 H 2.558886 3.943942 3.543058 8.124869 4.482531 46 H 2.770013 4.799552 4.202640 8.595134 5.103868 47 H 2.686104 4.466810 4.388921 9.434067 5.580472 48 H 3.436652 5.700057 5.408249 10.257240 6.537437 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042173 9.084482 9.045287 7.945202 6.735499 27 C 8.719912 9.630785 9.394180 8.181411 7.095222 28 C 10.100102 11.012907 10.754786 9.521538 8.457595 29 C 10.849735 11.861589 11.730244 10.552640 9.408192 30 C 10.321253 11.431520 11.461758 10.378857 9.147459 31 C 8.966244 10.098733 10.187350 9.154963 7.893528 32 H 7.840278 8.276760 8.007525 7.257053 6.763379 33 H 9.082878 10.036265 10.088905 9.190264 8.144510 34 H 5.130266 6.017320 5.859948 4.746466 3.564727 35 H 6.797615 8.066596 8.396720 7.543987 6.170931 36 H 2.929317 4.245976 5.259982 5.268286 4.272701 37 H 1.084137 2.132386 3.384096 3.865752 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285331 9.081937 8.713669 7.448317 6.463022 42 H 11.926852 12.928178 12.768843 11.571016 10.447698 43 H 11.040659 12.203080 12.317371 11.281508 10.017651 44 H 7.090691 8.244569 8.557842 7.787083 6.556696 45 H 5.413368 6.511667 6.812656 6.099697 4.913898 46 H 6.457839 7.445103 7.323646 6.167755 4.937623 47 H 6.776735 7.932032 8.084684 7.119794 5.807960 48 H 7.837830 8.941687 8.944251 7.835597 6.553084 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660977 5.655538 6.493280 7.263057 7.268226 33 H 3.139879 3.619075 4.026084 4.049346 3.616192 34 H 3.201537 3.615001 4.998083 5.879700 5.637723 35 H 2.758636 4.033982 4.985816 5.040567 4.088533 36 H 7.308517 8.324960 9.605876 10.026596 9.206670 37 H 8.337241 9.154953 10.520261 11.155464 10.502988 38 H 10.059547 10.651254 12.034928 12.853424 12.376970 39 H 8.172611 8.225701 9.514368 10.638533 10.605642 40 H 5.921407 6.165237 7.505989 8.506587 8.338167 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726120 3.969151 4.899078 4.952539 4.021221 45 H 3.460110 4.490117 5.708637 6.124915 5.416835 46 H 3.319211 3.651115 4.734095 5.440790 5.224106 47 H 4.011043 4.727892 5.640807 5.965567 5.414592 48 H 2.674022 3.196312 3.933220 4.245569 3.861656 31 32 33 34 35 31 C 0.000000 32 H 6.516386 0.000000 33 H 3.128576 4.158446 0.000000 34 H 4.437026 4.934877 4.911524 0.000000 35 H 2.822057 7.124887 4.814842 3.506072 0.000000 36 H 7.851660 8.718803 8.589353 5.264564 5.207348 37 H 9.126868 8.297928 9.263142 5.657291 6.806045 38 H 11.029157 9.025709 10.875230 7.038927 8.934039 39 H 9.456546 7.310970 9.459605 5.028789 8.083678 40 H 7.142095 6.411643 7.557854 2.781659 5.630660 41 H 3.363022 5.300997 4.159864 3.175947 4.518452 42 H 3.383933 8.049180 4.813689 6.931871 6.047470 43 H 2.131760 8.058582 4.140105 6.556103 4.556134 44 H 2.785540 5.155751 2.705617 3.635899 2.578555 45 H 4.092609 4.583713 3.796952 2.550772 3.021601 46 H 4.245175 7.382254 6.227263 2.679901 3.059485 47 H 4.435599 8.574537 6.849004 3.916081 2.519364 48 H 3.077762 7.890655 5.746833 3.777886 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318247 0.000000 38 H 4.710411 2.458445 0.000000 39 H 6.280008 4.949500 4.293819 0.000000 40 H 4.740650 4.289741 4.949694 2.472888 0.000000 41 H 8.232531 8.831787 10.124615 7.389915 5.487443 42 H 11.088043 12.237883 13.925086 11.616324 9.526004 43 H 9.708386 11.138118 13.116446 11.561557 9.251139 44 H 6.066276 7.098645 9.049513 8.302227 6.116880 45 H 4.852471 5.510466 7.327761 6.672257 4.604637 46 H 5.807963 6.890403 8.470663 6.393335 4.055606 47 H 5.354521 6.961488 8.862535 7.537699 5.147800 48 H 6.693443 8.112307 9.930209 8.103144 5.716218 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951108 4.496250 0.000000 45 H 4.572979 7.182439 6.060081 1.771719 0.000000 46 H 3.492042 6.395915 6.057948 4.764044 4.401440 47 H 4.896179 6.880275 5.993630 4.925795 4.822363 48 H 3.557672 5.141877 4.557534 4.424712 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308885 0.0724173 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5205295955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000003 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2279 201. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 -0.000000233 -0.000000604 -0.000000505 2 9 0.000000046 -0.000000046 -0.000000122 3 9 0.000000744 0.000000809 0.000000371 4 8 0.000000198 0.000000197 0.000000153 5 7 -0.000000312 0.000000090 0.000000418 6 7 -0.000000586 0.000000364 0.000000621 7 7 -0.000000266 0.000000477 0.000000867 8 7 -0.000000012 -0.000000136 -0.000000349 9 7 -0.000000413 -0.000000131 0.000000063 10 6 -0.000000446 0.000000318 0.000000506 11 6 -0.000000415 0.000000161 0.000000604 12 6 -0.000000128 0.000000012 0.000000096 13 6 -0.000000022 0.000000092 -0.000000010 14 6 0.000000163 -0.000000162 -0.000000333 15 6 0.000000526 0.000000015 -0.000000378 16 6 0.000000345 -0.000000347 -0.000000121 17 6 -0.000000292 -0.000000705 -0.000000482 18 6 -0.000000116 -0.000000263 -0.000000515 19 6 -0.000000299 -0.000000218 0.000000044 20 6 -0.000000239 -0.000000374 -0.000000181 21 6 -0.000000393 -0.000000510 -0.000000163 22 6 -0.000000489 -0.000000524 -0.000000204 23 6 -0.000000290 -0.000000250 -0.000000021 24 6 -0.000000000 -0.000000049 0.000000022 25 6 -0.000000031 -0.000000144 -0.000000224 26 6 0.000000267 0.000000212 0.000000095 27 6 0.000000422 0.000000450 0.000000200 28 6 0.000000457 0.000000654 0.000000275 29 6 0.000000556 0.000000509 0.000000210 30 6 0.000000380 0.000000294 0.000000071 31 6 0.000000262 0.000000129 -0.000000073 32 1 -0.000000588 0.000000437 0.000000865 33 1 -0.000000297 0.000000320 0.000000443 34 1 0.000000094 0.000000063 0.000000017 35 1 0.000000125 -0.000000259 -0.000000347 36 1 -0.000000329 -0.000000816 -0.000000596 37 1 -0.000000539 -0.000000733 -0.000000404 38 1 -0.000000626 -0.000000641 -0.000000247 39 1 0.000000057 0.000000147 0.000000063 40 1 0.000000136 0.000000072 -0.000000083 41 1 0.000000435 0.000000522 0.000000252 42 1 0.000000628 0.000000643 0.000000250 43 1 0.000000343 0.000000225 0.000000001 44 1 -0.000000289 -0.000000109 0.000000093 45 1 -0.000000306 -0.000000163 0.000000037 46 1 0.000000571 0.000000070 -0.000000310 47 1 0.000000577 -0.000000172 -0.000000584 48 1 0.000000624 0.000000072 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000867 RMS 0.000000373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000092 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 22 DE= 2.50D-11 DEPred=-1.22D-11 R=-2.04D+00 Trust test=-2.04D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00174 0.00268 0.00310 0.00376 0.00787 Eigenvalues --- 0.00994 0.01123 0.01396 0.01551 0.01651 Eigenvalues --- 0.01817 0.01899 0.01992 0.02113 0.02127 Eigenvalues --- 0.02176 0.02186 0.02215 0.02220 0.02229 Eigenvalues --- 0.02232 0.02238 0.02247 0.02263 0.02269 Eigenvalues --- 0.02274 0.02278 0.02296 0.02303 0.02326 Eigenvalues --- 0.02409 0.02505 0.02537 0.03193 0.03416 Eigenvalues --- 0.04372 0.04747 0.05079 0.05134 0.05429 Eigenvalues --- 0.05585 0.05626 0.05953 0.06572 0.06832 Eigenvalues --- 0.07302 0.08240 0.08934 0.09544 0.12687 Eigenvalues --- 0.15481 0.15725 0.15879 0.15990 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16019 0.16055 0.16382 0.17225 0.17511 Eigenvalues --- 0.19154 0.19438 0.20768 0.22029 0.22317 Eigenvalues --- 0.22758 0.22969 0.23434 0.23532 0.23748 Eigenvalues --- 0.24075 0.24514 0.24870 0.24959 0.24991 Eigenvalues --- 0.25067 0.25301 0.25455 0.25869 0.26709 Eigenvalues --- 0.27987 0.28904 0.29503 0.30262 0.30825 Eigenvalues --- 0.32591 0.33692 0.34200 0.34556 0.34708 Eigenvalues --- 0.34746 0.34961 0.35048 0.35058 0.35473 Eigenvalues --- 0.35533 0.35563 0.35589 0.35601 0.35671 Eigenvalues --- 0.35822 0.35931 0.36068 0.36241 0.37146 Eigenvalues --- 0.38820 0.39357 0.40362 0.42320 0.42799 Eigenvalues --- 0.43414 0.44041 0.46090 0.46254 0.46841 Eigenvalues --- 0.47058 0.47168 0.47290 0.47854 0.48066 Eigenvalues --- 0.48502 0.48938 0.49894 0.51577 0.52284 Eigenvalues --- 0.53094 0.53917 0.55506 0.57358 0.60194 Eigenvalues --- 0.65656 0.67243 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.10207350D-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: 0.31461 0.68539 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 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-0.00103 D115 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 0.00000 -0.00000 0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 -0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 -0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.016523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972934 7.928231 6.664842 2 9 0 -2.016165 10.804498 2.820265 3 9 0 2.344750 9.414255 -0.075970 4 8 0 1.087831 8.427473 4.442853 5 7 0 1.127848 11.183929 5.098873 6 7 0 2.113224 10.903765 5.981225 7 7 0 2.743669 12.571514 4.596204 8 7 0 -0.486050 7.382786 6.488519 9 7 0 3.760025 4.253281 12.002146 10 6 0 3.054906 11.759054 5.639455 11 6 0 1.526675 12.177264 4.283546 12 6 0 -0.105720 10.428688 5.104397 13 6 0 -0.056822 9.192872 4.166628 14 6 0 -1.345878 8.330512 4.365777 15 6 0 -1.350995 7.105456 3.440794 16 6 0 -1.469446 7.876115 5.796967 17 6 0 -2.189786 7.236990 8.030580 18 6 0 -0.870077 7.019980 7.764925 19 6 0 2.981390 4.724877 11.288174 20 6 0 0.124262 6.439267 8.684711 21 6 0 -0.111552 6.383594 10.062093 22 6 0 0.818908 5.820981 10.917636 23 6 0 2.013435 5.307969 10.404195 24 6 0 2.263963 5.367245 9.031233 25 6 0 1.324858 5.929043 8.182993 26 6 0 0.055937 9.654895 2.717219 27 6 0 1.166454 9.314388 1.949504 28 6 0 1.262926 9.758393 0.642237 29 6 0 0.289391 10.541641 0.048765 30 6 0 -0.823594 10.889369 0.803618 31 6 0 -0.916901 10.443653 2.108417 32 1 0 3.998548 11.804329 6.164309 33 1 0 0.904261 12.576097 3.495520 34 1 0 0.953512 8.014718 5.316067 35 1 0 -2.208342 8.957913 4.130488 36 1 0 -2.739646 7.013104 8.931729 37 1 0 -1.023443 6.799409 10.475498 38 1 0 0.630593 5.783629 11.984241 39 1 0 3.191663 4.971034 8.634989 40 1 0 1.514407 5.970938 7.117696 41 1 0 1.950181 8.707169 2.381140 42 1 0 0.405470 10.868388 -0.977346 43 1 0 -1.620077 11.499976 0.395488 44 1 0 -0.926512 11.086828 4.818668 45 1 0 -0.258434 10.105041 6.133489 46 1 0 -0.459413 6.501154 3.614700 47 1 0 -2.233401 6.489502 3.626983 48 1 0 -1.363260 7.411805 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895824 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655780 4.232946 4.793052 0.000000 5 N 5.465184 3.901389 5.602819 2.833727 0.000000 6 N 5.932127 5.201286 6.241943 3.090314 1.352036 7 N 7.649764 5.378878 5.653019 4.465243 2.188366 8 N 2.552095 5.244564 7.431878 2.784461 4.357117 9 N 9.344774 12.672401 13.210584 9.039214 10.130025 10 C 7.215363 5.880031 6.218399 4.049774 2.082438 11 C 6.631088 4.071534 5.225786 3.778742 1.345561 12 C 4.111956 3.001382 5.819800 2.422203 1.446413 13 C 4.042783 2.872117 4.880184 1.404410 2.497364 14 C 2.845143 2.993075 5.875742 2.436860 3.846913 15 C 3.701638 3.809254 5.599707 2.949530 5.052507 16 C 1.736778 4.211304 7.169752 2.945723 4.263204 17 C 1.719412 6.317012 9.540370 5.003180 5.931267 18 C 2.541084 6.331331 8.806094 4.104948 5.332730 19 C 8.190888 11.560399 12.310131 8.009569 9.135777 20 C 3.986164 7.617637 9.514759 4.782759 6.031355 21 C 4.702629 8.695747 10.862718 6.098509 7.015189 22 C 6.074935 9.921719 11.666156 6.984908 7.919259 23 C 6.761095 10.196347 11.260781 6.791586 7.966028 24 C 6.291545 9.298351 9.966240 5.639282 7.112526 25 C 4.977203 7.980686 9.022048 4.504107 6.096264 26 C 5.266797 2.371879 3.619182 2.355671 3.026419 27 C 6.425758 3.620458 2.345400 2.647563 3.662676 28 C 7.587079 4.073153 1.343353 4.030718 4.681025 29 C 7.825928 3.614677 2.347564 4.941176 5.159373 30 C 6.909554 2.344417 3.603893 4.791504 4.726955 31 C 5.596037 1.358424 4.058273 3.678794 3.697544 32 H 7.992260 6.954068 6.883936 4.779000 3.124255 33 H 6.832269 3.481871 4.982749 4.259368 2.135149 34 H 4.152548 4.778168 5.741804 0.975147 3.181425 35 H 2.840386 2.272332 6.215560 3.353163 4.125904 36 H 2.455740 7.228284 10.618627 6.066303 6.858869 37 H 4.426720 8.696484 11.380493 6.595519 7.263619 38 H 6.773531 10.779281 12.710958 8.004468 8.764633 39 H 7.115388 9.744834 9.815308 5.826413 7.440666 40 H 4.916533 7.368592 8.018400 3.656681 5.603602 41 H 6.572207 4.508162 2.587091 2.252230 3.767843 42 H 8.857831 4.504470 2.586076 5.983498 6.127139 43 H 7.341144 2.553453 4.504704 5.757969 5.456446 44 H 4.192008 2.293615 6.120142 3.357229 2.075654 45 H 3.519850 3.815273 6.768392 2.735857 2.038678 46 H 4.202106 4.644714 5.474535 2.605860 5.162416 47 H 3.441720 4.395130 6.574611 3.930898 5.958364 48 H 4.593720 3.481205 4.884397 3.352515 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405777 6.398034 0.000000 9 N 9.120986 11.183647 7.630402 0.000000 10 C 1.317228 1.358431 5.693066 9.864970 0.000000 11 C 2.201806 1.316914 5.648007 11.285129 2.085397 12 C 2.432743 3.601248 3.367189 10.032874 3.470694 13 C 3.305906 4.409366 2.975202 10.018144 4.293874 14 C 4.603986 5.896066 2.478613 10.050283 5.722242 15 C 5.734262 6.926690 3.180200 10.370833 6.775105 16 C 4.694267 6.421756 1.299494 8.886874 5.964208 17 C 6.013401 8.036857 2.302590 7.750877 7.326208 18 C 5.212049 7.342989 1.381418 6.859045 6.510140 19 C 8.191219 10.315459 6.490324 1.156906 9.021810 20 C 5.585387 7.821869 2.466975 5.385414 6.794291 21 C 6.483445 8.736051 3.729485 4.826090 7.647335 22 C 7.202646 9.446423 4.874344 3.504855 8.253459 23 C 7.133411 9.328724 5.087711 2.591600 8.087267 24 C 6.322841 8.473552 4.253277 3.507911 7.279077 25 C 5.497014 7.681179 2.874717 4.829507 6.591788 26 C 4.055347 4.388753 4.436095 11.362551 4.686231 27 C 4.435907 4.483470 5.202357 11.549762 4.812316 28 C 5.526271 5.073471 6.548392 12.868150 5.673273 29 C 6.217040 5.551853 7.214576 13.945325 6.354997 30 C 5.952539 5.471625 6.687912 13.800516 6.259747 31 C 4.938826 4.910871 5.360955 12.572995 5.474830 32 H 2.097375 2.149941 6.306091 9.547542 1.080732 33 H 3.230636 2.143583 6.153169 12.238763 3.144724 34 H 3.183388 4.948460 1.961204 8.168755 4.305866 35 H 5.087976 6.147961 3.317775 10.941571 6.150216 36 H 6.884262 8.930814 3.344343 7.699987 8.181683 37 H 6.847109 9.059494 4.065110 5.629830 8.038551 38 H 8.028088 10.252979 5.831565 3.483623 9.046507 39 H 6.588080 8.618572 4.893818 3.489405 7.420858 40 H 5.097346 7.171933 2.528044 5.643668 6.169329 41 H 4.220454 4.524301 4.955783 10.755297 4.599026 42 H 7.165151 6.279512 8.287544 14.949244 7.182956 43 H 6.744884 6.151137 7.440585 14.702877 7.030062 44 H 3.259608 3.965352 4.086849 10.966464 4.120348 45 H 2.507171 4.178440 2.754728 9.210442 3.736047 46 H 5.621555 6.933423 3.006131 9.654317 6.640450 47 H 6.627316 7.918427 3.469810 10.538747 7.732038 48 H 6.095214 6.952802 4.188040 11.338023 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380492 1.552108 0.000000 14 C 4.801648 2.546742 1.563647 0.000000 15 C 5.891897 3.919458 2.561060 1.535051 0.000000 16 C 5.455920 2.975740 2.527323 1.506669 2.481833 17 C 7.229015 4.805498 4.827539 3.916472 4.667655 18 C 6.667983 4.391120 4.281423 3.673974 4.351631 19 C 10.330492 8.961183 8.939246 8.924429 9.274593 20 C 7.366249 5.365353 5.294167 4.938756 5.488065 21 C 8.345178 6.398560 6.530815 6.145085 6.774873 22 C 9.214902 7.475269 7.596885 7.342405 7.890597 23 C 9.213386 7.668144 7.634505 7.542098 7.939729 24 C 8.334295 6.830347 6.609527 6.601392 6.880574 25 C 7.367950 5.636587 5.356567 5.241281 5.570690 26 C 3.313426 2.514658 1.525440 2.537089 3.000443 27 C 3.711276 3.579587 2.535115 3.621905 3.666180 28 C 4.379455 4.715226 3.805638 4.765443 4.658603 29 C 4.705264 5.072306 4.346934 5.118573 5.099421 30 C 4.392304 4.384549 3.843940 4.416957 4.642289 31 C 3.702386 3.103890 2.557425 3.121708 3.620390 32 H 3.128339 4.456548 5.220772 6.623067 7.623291 33 H 1.080487 2.867039 3.580541 4.883182 5.917524 34 H 4.326824 2.644623 1.931330 2.507982 3.107115 35 H 4.933356 2.744576 2.164614 1.092171 2.154604 36 H 8.153260 5.766476 5.886860 4.952380 5.664560 37 H 8.588637 6.546954 6.816514 6.306896 7.048973 38 H 10.048991 8.333726 8.556316 8.272487 8.869295 39 H 8.581200 7.288608 6.952901 7.078245 7.222961 40 H 6.822832 5.152642 4.643105 4.617562 4.797632 41 H 3.979958 3.821844 2.729824 3.865833 3.819178 42 H 5.535995 6.119007 5.429691 6.169036 6.063398 43 H 5.047550 5.061103 4.689136 5.087621 5.353326 44 H 2.737432 1.090178 2.183709 2.824581 4.234388 45 H 3.301970 1.089541 2.177438 2.730621 4.176338 46 H 6.050630 4.215426 2.777058 2.167137 1.091028 47 H 6.849809 4.714548 3.512396 2.173207 1.092111 48 H 5.885038 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607850 5.702155 0.000000 20 C 3.597708 2.533587 1.473751 4.228514 0.000000 21 C 4.718347 3.028925 2.501465 3.717648 1.398531 22 C 5.973391 4.403682 3.772249 2.452564 2.418836 23 C 6.320789 5.198291 4.267478 1.434696 2.793821 24 C 5.540148 4.932862 3.762615 2.453797 2.418187 25 C 4.158407 3.753223 2.486497 3.719712 1.397670 26 C 3.869845 6.254706 5.768849 10.311383 6.779078 27 C 4.880529 7.249787 6.575020 10.562592 7.396992 28 C 6.130258 8.536176 7.923464 11.900646 8.774653 29 C 6.575740 8.987570 8.560700 12.938543 9.562233 30 C 5.867739 8.211902 7.964554 12.743813 9.100190 31 C 4.528019 6.853827 6.612096 11.496478 7.769605 32 H 6.742757 7.914483 7.011097 8.798139 7.081413 33 H 5.746388 7.658065 7.228176 11.255290 8.074452 34 H 2.474106 4.225372 3.211212 7.113466 3.810179 35 H 2.119766 4.262938 4.330782 9.802264 5.703119 36 H 3.490692 1.079139 2.203808 6.596898 2.931258 37 H 4.821501 2.743985 2.723854 4.582883 2.157278 38 H 6.860832 5.069342 4.645772 2.670527 3.401931 39 H 6.182217 5.870252 4.631730 2.672863 3.401049 40 H 3.778545 4.019613 2.684242 4.593211 2.146479 41 H 4.904322 7.156601 6.307583 9.811080 6.943513 42 H 7.639393 10.053116 9.636626 13.957832 10.632570 43 H 6.506231 8.763119 8.656874 13.628135 9.867356 44 H 3.400077 5.170444 5.022237 9.879302 6.135978 45 H 2.558888 3.943957 3.543062 8.124863 4.482531 46 H 2.770012 4.799546 4.202641 8.595143 5.103873 47 H 2.686103 4.466800 4.388920 9.434076 5.580475 48 H 3.436651 5.700052 5.408250 10.257248 6.537440 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042179 9.084485 9.045284 7.945193 6.735490 27 C 8.719916 9.630788 9.394177 8.181402 7.095212 28 C 10.100106 11.012911 10.754783 9.521528 8.457586 29 C 10.849739 11.861593 11.730242 10.552631 9.408184 30 C 10.321258 11.431524 11.461755 10.378849 9.147451 31 C 8.966249 10.098737 10.187348 9.154954 7.893521 32 H 7.840281 8.276756 8.007496 7.257003 6.763335 33 H 9.082887 10.036268 10.088891 9.190236 8.144485 34 H 5.130271 6.017323 5.859946 4.746456 3.564716 35 H 6.797616 8.066596 8.396719 7.543985 6.170929 36 H 2.929315 4.245974 5.259983 5.268288 4.272703 37 H 1.084137 2.132386 3.384096 3.865752 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141938 1.082839 41 H 8.285335 9.081940 8.713666 7.448307 6.463011 42 H 11.926856 12.928181 12.768840 11.571008 10.447690 43 H 11.040664 12.203084 12.317369 11.281500 10.017644 44 H 7.090703 8.244577 8.557838 7.787070 6.556683 45 H 5.413379 6.511674 6.812651 6.099681 4.913883 46 H 6.457840 7.445107 7.323654 6.167767 4.937635 47 H 6.776732 7.932033 8.084691 7.119807 5.807973 48 H 7.837831 8.941689 8.944257 7.835606 6.553092 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660979 5.655541 6.493286 7.263065 7.268233 33 H 3.139877 3.619069 4.026080 4.049346 3.616195 34 H 3.201537 3.615001 4.998083 5.879700 5.637723 35 H 2.758637 4.033983 4.985816 5.040568 4.088534 36 H 7.308521 8.324962 9.605877 10.026599 9.206675 37 H 8.337251 9.154962 10.520270 11.155474 10.502998 38 H 10.059554 10.651260 12.034934 12.853431 12.376977 39 H 8.172597 8.225685 9.514354 10.638519 10.605628 40 H 5.921391 6.165220 7.505973 8.506573 8.338153 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726120 3.969151 4.899077 4.952538 4.021220 45 H 3.460110 4.490118 5.708638 6.124916 5.416834 46 H 3.319208 3.651110 4.734088 5.440784 5.224102 47 H 4.011042 4.727888 5.640803 5.965564 5.414589 48 H 2.674020 3.196309 3.933216 4.245565 3.861652 31 32 33 34 35 31 C 0.000000 32 H 6.516390 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437026 4.934867 4.911517 0.000000 35 H 2.822059 7.124886 4.814846 3.506072 0.000000 36 H 7.851666 8.718814 8.589372 5.264566 5.207349 37 H 9.126878 8.297950 9.263166 5.657301 6.806047 38 H 11.029164 9.025717 10.875242 7.038933 8.934040 39 H 9.456533 7.310899 9.459563 5.028775 8.083675 40 H 7.142081 6.411580 7.557815 2.781637 5.630657 41 H 3.363022 5.300998 4.159855 3.175947 4.518452 42 H 3.383933 8.049188 4.813688 6.931871 6.047471 43 H 2.131760 8.058590 4.140111 6.556103 4.556135 44 H 2.785539 5.155752 2.705619 3.635899 2.578558 45 H 4.092608 4.583713 3.796954 2.550773 3.021599 46 H 4.245171 7.382248 6.227258 2.679904 3.059485 47 H 4.435597 8.574532 6.849003 3.916083 2.519364 48 H 3.077759 7.890653 5.746830 3.777890 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318241 0.000000 38 H 4.710408 2.458445 0.000000 39 H 6.280011 4.949500 4.293819 0.000000 40 H 4.740653 4.289742 4.949694 2.472888 0.000000 41 H 8.232530 8.831796 10.124621 7.389899 5.487424 42 H 11.088045 12.237893 13.925092 11.616310 9.525989 43 H 9.708392 11.138129 13.116453 11.561545 9.251126 44 H 6.066296 7.098667 9.049526 8.302205 6.116858 45 H 4.852488 5.510488 7.327774 6.672234 4.604610 46 H 5.807956 6.890402 8.470665 6.393351 4.055623 47 H 5.354509 6.961480 8.862532 7.537718 5.147820 48 H 6.693436 8.112306 9.930211 8.103155 5.716229 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951107 4.496249 0.000000 45 H 4.572980 7.182440 6.060080 1.771719 0.000000 46 H 3.492036 6.395908 6.057944 4.764045 4.401441 47 H 4.896176 6.880271 5.993628 4.925797 4.822363 48 H 3.557670 5.141872 4.557529 4.424712 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308884 0.0724174 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5206755247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000001 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2268 263. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3153. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1365 255. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000097 -0.000000549 -0.000000541 2 9 0.000000071 -0.000000082 -0.000000125 3 9 0.000000713 0.000000841 0.000000398 4 8 0.000000176 0.000000228 0.000000109 5 7 -0.000000329 0.000000149 0.000000370 6 7 -0.000000408 0.000000144 0.000000507 7 7 -0.000000446 0.000000411 0.000000790 8 7 -0.000000001 -0.000000268 -0.000000249 9 7 -0.000000445 -0.000000134 0.000000035 10 6 -0.000000520 0.000000445 0.000000710 11 6 -0.000000296 0.000000313 0.000000535 12 6 -0.000000239 -0.000000045 0.000000117 13 6 0.000000097 0.000000071 -0.000000019 14 6 0.000000186 -0.000000143 -0.000000281 15 6 0.000000522 -0.000000039 -0.000000399 16 6 0.000000056 -0.000000317 -0.000000334 17 6 -0.000000177 -0.000000600 -0.000000498 18 6 -0.000000141 -0.000000403 -0.000000320 19 6 -0.000000070 -0.000000352 0.000000272 20 6 -0.000000183 -0.000000347 -0.000000238 21 6 -0.000000409 -0.000000483 -0.000000328 22 6 -0.000000595 -0.000000379 -0.000000138 23 6 -0.000000345 -0.000000220 -0.000000122 24 6 -0.000000066 -0.000000098 -0.000000184 25 6 -0.000000125 -0.000000096 -0.000000137 26 6 0.000000249 0.000000225 0.000000073 27 6 0.000000414 0.000000476 0.000000210 28 6 0.000000549 0.000000616 0.000000243 29 6 0.000000534 0.000000525 0.000000202 30 6 0.000000361 0.000000288 0.000000062 31 6 0.000000233 0.000000155 -0.000000007 32 1 -0.000000584 0.000000449 0.000000881 33 1 -0.000000289 0.000000273 0.000000487 34 1 0.000000079 0.000000093 0.000000047 35 1 0.000000142 -0.000000230 -0.000000345 36 1 -0.000000305 -0.000000764 -0.000000610 37 1 -0.000000489 -0.000000674 -0.000000377 38 1 -0.000000574 -0.000000597 -0.000000185 39 1 0.000000055 0.000000052 0.000000077 40 1 0.000000110 -0.000000013 -0.000000067 41 1 0.000000446 0.000000537 0.000000261 42 1 0.000000636 0.000000647 0.000000242 43 1 0.000000340 0.000000215 -0.000000006 44 1 -0.000000275 -0.000000107 0.000000075 45 1 -0.000000308 -0.000000160 0.000000076 46 1 0.000000563 0.000000069 -0.000000319 47 1 0.000000564 -0.000000185 -0.000000587 48 1 0.000000620 0.000000065 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000881 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000050 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 23 DE= -2.41D-11 DEPred=-3.02D-11 R= 7.99D-01 Trust test= 7.99D-01 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00157 0.00292 0.00312 0.00636 0.00780 Eigenvalues --- 0.01013 0.01131 0.01352 0.01507 0.01647 Eigenvalues --- 0.01817 0.01903 0.02002 0.02113 0.02126 Eigenvalues --- 0.02176 0.02186 0.02214 0.02218 0.02231 Eigenvalues --- 0.02232 0.02239 0.02247 0.02256 0.02264 Eigenvalues --- 0.02275 0.02289 0.02295 0.02305 0.02324 Eigenvalues --- 0.02409 0.02507 0.02541 0.03197 0.03405 Eigenvalues --- 0.04309 0.04769 0.04968 0.05122 0.05427 Eigenvalues --- 0.05541 0.05622 0.05964 0.06556 0.06745 Eigenvalues --- 0.07223 0.08248 0.08918 0.09501 0.12676 Eigenvalues --- 0.15418 0.15708 0.15876 0.15943 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16013 0.16049 0.16346 0.17067 0.17468 Eigenvalues --- 0.19166 0.19376 0.20738 0.22027 0.22219 Eigenvalues --- 0.22528 0.22954 0.23375 0.23524 0.23698 Eigenvalues --- 0.24036 0.24518 0.24824 0.24943 0.24994 Eigenvalues --- 0.25007 0.25259 0.25425 0.25862 0.26540 Eigenvalues --- 0.27853 0.28874 0.29505 0.30243 0.30824 Eigenvalues --- 0.32552 0.33609 0.34165 0.34539 0.34670 Eigenvalues --- 0.34732 0.34858 0.34973 0.35047 0.35471 Eigenvalues --- 0.35533 0.35561 0.35579 0.35591 0.35665 Eigenvalues --- 0.35810 0.35919 0.36062 0.36212 0.37000 Eigenvalues --- 0.38914 0.39353 0.40153 0.42312 0.42803 Eigenvalues --- 0.43401 0.44027 0.45885 0.46092 0.46810 Eigenvalues --- 0.47070 0.47169 0.47270 0.47739 0.48052 Eigenvalues --- 0.48458 0.48841 0.49826 0.51622 0.52248 Eigenvalues --- 0.53089 0.53923 0.55424 0.57613 0.60130 Eigenvalues --- 0.65464 0.67472 1.30074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.04788591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56849702D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10700 -0.00000 0.00000 0.00000 0.00000 2.10700 A5 2.26603 0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96172 -0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93362 A29 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 0.00000 0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 -0.00000 0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 -0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 -0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 -0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A55 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A58 2.09651 0.00000 0.00000 0.00000 0.00000 2.09651 A59 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 -0.00000 0.00000 -0.00000 -0.00000 2.08219 A65 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.10458 0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A73 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 -0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 -0.00000 0.00000 0.00000 0.00000 2.12373 A78 2.07881 0.00000 0.00000 0.00000 0.00000 2.07881 A79 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A80 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A81 2.07909 -0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.15110 0.00000 0.00000 -0.00000 -0.00000 2.15110 A84 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 A85 3.14369 0.00000 0.00000 0.00000 0.00000 3.14369 D1 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D2 3.11415 0.00000 0.00000 0.00001 0.00001 3.11416 D3 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11222 -0.00000 0.00000 0.00000 0.00000 -3.11222 D5 1.22002 -0.00000 0.00000 0.00001 0.00001 1.22003 D6 -0.89177 0.00000 0.00000 0.00001 0.00001 -0.89176 D7 -2.98790 -0.00000 0.00000 0.00001 0.00001 -2.98789 D8 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D9 3.11247 0.00000 0.00000 0.00000 0.00000 3.11248 D10 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D11 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D12 -3.11005 -0.00000 0.00000 -0.00000 -0.00000 -3.11006 D13 0.03827 -0.00000 0.00000 -0.00000 -0.00000 0.03827 D14 -1.58198 -0.00000 0.00000 0.00000 0.00000 -1.58197 D15 2.55836 -0.00000 0.00000 0.00000 0.00000 2.55836 D16 0.51661 0.00000 0.00000 0.00000 0.00000 0.51661 D17 1.52098 0.00000 0.00000 0.00001 0.00001 1.52098 D18 -0.62187 -0.00000 0.00000 0.00001 0.00001 -0.62186 D19 -2.66362 0.00000 0.00000 0.00001 0.00001 -2.66362 D20 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D21 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D24 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D25 3.13777 -0.00000 0.00000 0.00000 0.00000 3.13777 D26 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D27 -3.12043 -0.00000 0.00000 -0.00001 -0.00001 -3.12044 D28 0.01198 -0.00000 0.00000 -0.00000 -0.00000 0.01198 D29 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D30 0.89624 0.00000 0.00000 0.00001 0.00001 0.89625 D31 3.01448 0.00000 0.00000 0.00001 0.00001 3.01448 D32 -1.15065 0.00000 0.00000 0.00001 0.00001 -1.15065 D33 3.02708 0.00000 0.00000 0.00001 0.00001 3.02708 D34 -1.13788 0.00000 0.00000 0.00001 0.00001 -1.13787 D35 0.98018 0.00000 0.00000 0.00001 0.00001 0.98019 D36 -1.16550 -0.00000 0.00000 0.00001 0.00001 -1.16549 D37 0.95274 -0.00000 0.00000 0.00001 0.00001 0.95274 D38 3.07079 -0.00000 0.00000 0.00001 0.00001 3.07080 D39 -1.04189 -0.00000 0.00000 0.00000 0.00000 -1.04189 D40 1.08789 0.00000 0.00000 0.00000 0.00000 1.08790 D41 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D42 3.12659 -0.00000 0.00000 0.00000 0.00000 3.12660 D43 -1.02680 0.00000 0.00000 0.00000 0.00000 -1.02680 D44 1.03810 -0.00000 0.00000 0.00000 0.00000 1.03811 D45 1.01737 0.00000 0.00000 0.00000 0.00000 1.01737 D46 -3.13603 0.00000 0.00000 0.00000 0.00000 -3.13603 D47 -1.07112 -0.00000 0.00000 0.00000 0.00000 -1.07112 D48 -0.01729 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-0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00027 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.391044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972918 7.928276 6.664858 2 9 0 -2.016168 10.804481 2.820256 3 9 0 2.344767 9.414266 -0.075961 4 8 0 1.087839 8.427481 4.442859 5 7 0 1.127834 11.183945 5.098865 6 7 0 2.113216 10.903792 5.981214 7 7 0 2.743634 12.571553 4.596195 8 7 0 -0.486047 7.382776 6.488519 9 7 0 3.760007 4.253223 12.002134 10 6 0 3.054885 11.759095 5.639444 11 6 0 1.526644 12.177287 4.283540 12 6 0 -0.105726 10.428690 5.104394 13 6 0 -0.056818 9.192873 4.166629 14 6 0 -1.345870 8.330505 4.365777 15 6 0 -1.350976 7.105444 3.440802 16 6 0 -1.469439 7.876118 5.796970 17 6 0 -2.189772 7.237033 8.030596 18 6 0 -0.870071 7.019991 7.764931 19 6 0 2.981377 4.724831 11.288165 20 6 0 0.124263 6.439264 8.684714 21 6 0 -0.111538 6.383611 10.062098 22 6 0 0.818918 5.820984 10.917638 23 6 0 2.013427 5.307939 10.404190 24 6 0 2.263942 5.367195 9.031225 25 6 0 1.324843 5.929007 8.182989 26 6 0 0.055943 9.654893 2.717219 27 6 0 1.166465 9.314393 1.949509 28 6 0 1.262937 9.758397 0.642241 29 6 0 0.289398 10.541635 0.048764 30 6 0 -0.823592 10.889357 0.803613 31 6 0 -0.916900 10.443642 2.108412 32 1 0 3.998528 11.804382 6.164295 33 1 0 0.904223 12.576113 3.495517 34 1 0 0.953519 8.014721 5.316071 35 1 0 -2.208336 8.957900 4.130481 36 1 0 -2.739630 7.013168 8.931752 37 1 0 -1.023415 6.799452 10.475509 38 1 0 0.630612 5.783648 11.984245 39 1 0 3.191629 4.970957 8.634976 40 1 0 1.514381 5.970886 7.117690 41 1 0 1.950195 8.707181 2.381148 42 1 0 0.405478 10.868381 -0.977347 43 1 0 -1.620078 11.499956 0.395478 44 1 0 -0.926526 11.086821 4.818664 45 1 0 -0.258436 10.105045 6.133487 46 1 0 -0.459392 6.501148 3.614716 47 1 0 -2.233380 6.489487 3.626991 48 1 0 -1.363237 7.411787 2.393487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895803 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655774 4.232946 4.793052 0.000000 5 N 5.465150 3.901385 5.602814 2.833732 0.000000 6 N 5.932101 5.201282 6.241929 3.090316 1.352036 7 N 7.649729 5.378868 5.653017 4.465255 2.188366 8 N 2.552095 5.244567 7.431882 2.784466 4.357136 9 N 9.344775 12.672413 13.210589 9.039223 10.130072 10 C 7.215334 5.880024 6.218388 4.049782 2.082438 11 C 6.631050 4.071525 5.225789 3.778754 1.345561 12 C 4.111922 3.001382 5.819799 2.422203 1.446413 13 C 4.042770 2.872117 4.880184 1.404410 2.497364 14 C 2.845144 2.993074 5.875745 2.436860 3.846913 15 C 3.701659 3.809256 5.599714 2.949529 5.052508 16 C 1.736778 4.211300 7.169755 2.945724 4.263202 17 C 1.719412 6.316999 9.540371 5.003176 5.931245 18 C 2.541084 6.331328 8.806096 4.104949 5.332733 19 C 8.190889 11.560410 12.310136 8.009577 9.135820 20 C 3.986164 7.617639 9.514762 4.782762 6.031372 21 C 4.702630 8.695745 10.862714 6.098505 7.015192 22 C 6.074935 9.921721 11.666153 6.984906 7.919273 23 C 6.761095 10.196356 11.260785 6.791592 7.966065 24 C 6.291544 9.298363 9.966251 5.639297 7.112578 25 C 4.977203 7.980696 9.022058 4.504122 6.096310 26 C 5.266788 2.371879 3.619182 2.355671 3.026415 27 C 6.425754 3.620458 2.345400 2.647563 3.662672 28 C 7.587076 4.073153 1.343353 4.030719 4.681019 29 C 7.825921 3.614677 2.347564 4.941177 5.159366 30 C 6.909543 2.344417 3.603893 4.791504 4.726948 31 C 5.596023 1.358424 4.058273 3.678795 3.697539 32 H 7.992235 6.954061 6.883922 4.779007 3.124255 33 H 6.832227 3.481859 4.982761 4.259381 2.135149 34 H 4.152541 4.778168 5.741803 0.975147 3.181437 35 H 2.840383 2.272329 6.215559 3.353163 4.125903 36 H 2.455740 7.228266 10.618628 6.066297 6.858839 37 H 4.426722 8.696477 11.380484 6.595509 7.263604 38 H 6.773532 10.779281 12.710952 8.004462 8.764639 39 H 7.115388 9.744851 9.815325 5.826434 7.440736 40 H 4.916532 7.368606 8.018417 3.656708 5.603664 41 H 6.572207 4.508162 2.587091 2.252231 3.767841 42 H 8.857826 4.504470 2.586076 5.983498 6.127131 43 H 7.341130 2.553453 4.504704 5.757969 5.456439 44 H 4.191963 2.293616 6.120144 3.357229 2.075654 45 H 3.519814 3.815277 6.768389 2.735855 2.038678 46 H 4.202126 4.644717 5.474547 2.605860 5.162419 47 H 3.441753 4.395130 6.574619 3.930898 5.958364 48 H 4.593739 3.481210 4.884403 3.352512 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405801 6.398058 0.000000 9 N 9.121045 11.183718 7.630402 0.000000 10 C 1.317228 1.358431 5.693092 9.865046 0.000000 11 C 2.201806 1.316914 5.648026 11.285184 2.085396 12 C 2.432743 3.601247 3.367200 10.032901 3.470694 13 C 3.305905 4.409369 2.975208 10.018155 4.293876 14 C 4.603989 5.896068 2.478612 10.050281 5.722245 15 C 5.734262 6.926696 3.180187 10.370811 6.775109 16 C 4.694270 6.421756 1.299494 8.886874 5.964212 17 C 6.013385 8.036835 2.302590 7.750878 7.326192 18 C 5.212059 7.342996 1.381418 6.859046 6.510152 19 C 8.191275 10.315524 6.490324 1.156906 9.021880 20 C 5.585414 7.821896 2.466975 5.385415 6.794321 21 C 6.483455 8.736059 3.729485 4.826091 7.647348 22 C 7.202668 9.446447 4.874344 3.504856 8.253486 23 C 7.133460 9.328778 5.087711 2.591600 8.087327 24 C 6.322910 8.473628 4.253277 3.507912 7.279159 25 C 5.497075 7.681242 2.874717 4.829508 6.591858 26 C 4.055340 4.388752 4.436099 11.362561 4.686226 27 C 4.435896 4.483470 5.202360 11.549770 4.812309 28 C 5.526259 5.073467 6.548396 12.868157 5.673262 29 C 6.217028 5.551844 7.214579 13.945333 6.354984 30 C 5.952529 5.471614 6.687914 13.800526 6.259735 31 C 4.938819 4.910863 5.360958 12.573006 5.474822 32 H 2.097375 2.149941 6.306119 9.547631 1.080732 33 H 3.230636 2.143583 6.153183 12.238813 3.144724 34 H 3.183401 4.948480 1.961209 8.168763 4.305884 35 H 5.087978 6.147958 3.317776 10.941574 6.150216 36 H 6.884239 8.930783 3.344343 7.699988 8.181657 37 H 6.847098 9.059478 4.065110 5.629831 8.038539 38 H 8.028099 10.252990 5.831565 3.483624 9.046523 39 H 6.588168 8.618672 4.893818 3.489405 7.420965 40 H 5.097425 7.172015 2.528043 5.643669 6.169418 41 H 4.220444 4.524307 4.955787 10.755302 4.599022 42 H 7.165138 6.279502 8.287546 14.949252 7.182942 43 H 6.744875 6.151124 7.440588 14.702888 7.030050 44 H 3.259609 3.965349 4.086855 10.966489 4.120347 45 H 2.507173 4.178439 2.754742 9.210468 3.736047 46 H 5.621557 6.933433 3.006114 9.654288 6.640457 47 H 6.627319 7.918431 3.469795 10.538719 7.732042 48 H 6.095212 6.952805 4.188029 11.338000 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380495 1.552108 0.000000 14 C 4.801648 2.546741 1.563647 0.000000 15 C 5.891901 3.919458 2.561060 1.535050 0.000000 16 C 5.455918 2.975735 2.527321 1.506668 2.481833 17 C 7.228990 4.805474 4.827530 3.916472 4.667666 18 C 6.667985 4.391117 4.281422 3.673974 4.351628 19 C 10.330543 8.961207 8.939256 8.924427 9.274573 20 C 7.366268 5.365361 5.294170 4.938754 5.488053 21 C 8.345182 6.398557 6.530812 6.145083 6.774866 22 C 9.214918 7.475274 7.596886 7.342403 7.890586 23 C 9.213428 7.668164 7.634513 7.542096 7.939710 24 C 8.334355 6.830378 6.609541 6.601390 6.880550 25 C 7.368000 5.636615 5.356581 5.241279 5.570668 26 C 3.313427 2.514658 1.525440 2.537090 3.000447 27 C 3.711280 3.579585 2.535115 3.621907 3.666186 28 C 4.379456 4.715225 3.805638 4.765445 4.658610 29 C 4.705260 5.072305 4.346934 5.118574 5.099427 30 C 4.392297 4.384548 3.843940 4.416957 4.642294 31 C 3.702380 3.103890 2.557425 3.121708 3.620394 32 H 3.128339 4.456548 5.220774 6.623071 7.623295 33 H 1.080487 2.867038 3.580545 4.883181 5.917528 34 H 4.326840 2.644627 1.931330 2.507980 3.107107 35 H 4.933352 2.744576 2.164614 1.092171 2.154604 36 H 8.153226 5.766447 5.886849 4.952380 5.664575 37 H 8.588620 6.546938 6.816505 6.306895 7.048973 38 H 10.048998 8.333725 8.556313 8.272486 8.869287 39 H 8.581280 7.288650 6.952921 7.078243 7.222931 40 H 6.822900 5.152681 4.643126 4.617560 4.797603 41 H 3.979966 3.821842 2.729824 3.865835 3.819183 42 H 5.535990 6.119006 5.429691 6.169037 6.063405 43 H 5.047540 5.061103 4.689136 5.087620 5.353331 44 H 2.737429 1.090179 2.183708 2.824576 4.234386 45 H 3.301969 1.089541 2.177438 2.730623 4.176338 46 H 6.050638 4.215425 2.777059 2.167137 1.091028 47 H 6.849811 4.714547 3.512396 2.173207 1.092111 48 H 5.885041 4.246417 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739095 6.607851 5.702156 0.000000 20 C 3.597707 2.533587 1.473751 4.228515 0.000000 21 C 4.718347 3.028925 2.501465 3.717649 1.398531 22 C 5.973391 4.403683 3.772249 2.452564 2.418836 23 C 6.320789 5.198292 4.267478 1.434696 2.793821 24 C 5.540148 4.932862 3.762615 2.453798 2.418187 25 C 4.158406 3.753222 2.486497 3.719713 1.397670 26 C 3.869844 6.254699 5.768848 10.311392 6.779080 27 C 4.880530 7.249785 6.575021 10.562599 7.396995 28 C 6.130259 8.536175 7.923465 11.900652 8.774656 29 C 6.575740 8.987566 8.560700 12.938551 9.562235 30 C 5.867737 8.211894 7.964553 12.743822 9.100192 31 C 4.528017 6.853818 6.612094 11.496488 7.769608 32 H 6.742763 7.914470 7.011112 8.798221 7.081450 33 H 5.746382 7.658037 7.228175 11.255335 8.074466 34 H 2.474105 4.225367 3.211212 7.113473 3.810181 35 H 2.119766 4.262937 4.330783 9.802267 5.703120 36 H 3.490692 1.079139 2.203808 6.596900 2.931258 37 H 4.821501 2.743986 2.723854 4.582884 2.157278 38 H 6.860833 5.069343 4.645773 2.670527 3.401931 39 H 6.182216 5.870252 4.631730 2.672863 3.401049 40 H 3.778544 4.019612 2.684242 4.593212 2.146479 41 H 4.904325 7.156601 6.307585 9.811086 6.943516 42 H 7.639393 10.053113 9.636627 13.957839 10.632572 43 H 6.506228 8.763110 8.656872 13.628145 9.867358 44 H 3.400066 5.170413 5.022229 9.879325 6.135982 45 H 2.558884 3.943929 3.543059 8.124887 4.482539 46 H 2.770012 4.799556 4.202635 8.595116 5.103857 47 H 2.686105 4.466819 4.388918 9.434050 5.580463 48 H 3.436652 5.700061 5.408246 10.257227 6.537430 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042176 9.084485 9.045291 7.945205 6.735501 27 C 8.719913 9.630786 9.394182 8.181414 7.095223 28 C 10.100103 11.012909 10.754788 9.521539 8.457596 29 C 10.849736 11.861592 11.730247 10.552642 9.408193 30 C 10.321256 11.431524 11.461762 10.378860 9.147460 31 C 8.966247 10.098737 10.187355 9.154966 7.893531 32 H 7.840298 8.276790 8.007566 7.257097 6.763413 33 H 9.082887 10.036281 10.088928 9.190288 8.144528 34 H 5.130267 6.017322 5.859952 4.746470 3.564731 35 H 6.797618 8.066599 8.396722 7.543986 6.170930 36 H 2.929316 4.245975 5.259984 5.268288 4.272703 37 H 1.084137 2.132386 3.384096 3.865752 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285331 9.081937 8.713670 7.448320 6.463024 42 H 11.926853 12.928180 12.768846 11.571018 10.447699 43 H 11.040662 12.203085 12.317376 11.281511 10.017652 44 H 7.090697 8.244580 8.557856 7.787097 6.556706 45 H 5.413375 6.511679 6.812671 6.099713 4.913911 46 H 6.457829 7.445090 7.323629 6.167736 4.937606 47 H 6.776727 7.932021 8.084668 7.119775 5.807944 48 H 7.837825 8.941678 8.944238 7.835582 6.553071 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660973 5.655533 6.493273 7.263050 7.268220 33 H 3.139881 3.619079 4.026088 4.049348 3.616191 34 H 3.201537 3.615001 4.998082 5.879700 5.637723 35 H 2.758635 4.033982 4.985815 5.040566 4.088532 36 H 7.308513 8.324958 9.605874 10.026593 9.206665 37 H 8.337243 9.154954 10.520262 11.155466 10.502991 38 H 10.059551 10.651255 12.034929 12.853427 12.376975 39 H 8.172615 8.225704 9.514370 10.638535 10.605645 40 H 5.921410 6.165239 7.505990 8.506588 8.338167 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726121 3.969152 4.899079 4.952540 4.021222 45 H 3.460110 4.490117 5.708636 6.124916 5.416835 46 H 3.319214 3.651120 4.734099 5.440794 5.224109 47 H 4.011044 4.727894 5.640810 5.965570 5.414593 48 H 2.674023 3.196313 3.933222 4.245572 3.861659 31 32 33 34 35 31 C 0.000000 32 H 6.516382 0.000000 33 H 3.128575 4.158445 0.000000 34 H 4.437026 4.934886 4.911532 0.000000 35 H 2.822056 7.124888 4.814839 3.506071 0.000000 36 H 7.851654 8.718791 8.589335 5.264561 5.207347 37 H 9.126871 8.297940 9.263147 5.657291 6.806050 38 H 11.029162 9.025737 10.875245 7.038928 8.934043 39 H 9.456550 7.311023 9.459634 5.028794 8.083676 40 H 7.142096 6.411678 7.557873 2.781665 5.630657 41 H 3.363022 5.300992 4.159870 3.175947 4.518453 42 H 3.383933 8.049171 4.813690 6.931871 6.047469 43 H 2.131760 8.058576 4.140102 6.556103 4.556132 44 H 2.785541 5.155751 2.705615 3.635901 2.578554 45 H 4.092610 4.583714 3.796951 2.550775 3.021604 46 H 4.245177 7.382256 6.227268 2.679893 3.059486 47 H 4.435600 8.574538 6.849004 3.916076 2.519364 48 H 3.077764 7.890653 5.746835 3.777881 2.474229 36 37 38 39 40 36 H 0.000000 37 H 2.318243 0.000000 38 H 4.710410 2.458445 0.000000 39 H 6.280011 4.949501 4.293819 0.000000 40 H 4.740652 4.289741 4.949694 2.472888 0.000000 41 H 8.232530 8.831787 10.124615 7.389918 5.487446 42 H 11.088040 12.237885 13.925088 11.616325 9.526004 43 H 9.708380 11.138122 13.116452 11.561560 9.251139 44 H 6.066258 7.098648 9.049523 8.302242 6.116889 45 H 4.852454 5.510471 7.327772 6.672275 4.604650 46 H 5.807970 6.890398 8.470651 6.393313 4.055587 47 H 5.354533 6.961486 8.862526 7.537677 5.147780 48 H 6.693449 8.112306 9.930202 8.103125 5.716203 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951109 4.496251 0.000000 45 H 4.572978 7.182439 6.060082 1.771719 0.000000 46 H 3.492046 6.395919 6.057951 4.764043 4.401439 47 H 4.896182 6.880278 5.993631 4.925793 4.822363 48 H 3.557673 5.141880 4.557536 4.424712 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308887 0.0724171 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5203183603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000019 0.000012 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2388 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2868 34. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000254 -0.000000606 -0.000000560 2 9 0.000000053 -0.000000036 -0.000000138 3 9 0.000000737 0.000000803 0.000000384 4 8 0.000000204 0.000000239 0.000000168 5 7 -0.000000190 0.000000104 0.000000500 6 7 -0.000000661 0.000000350 0.000000546 7 7 -0.000000256 0.000000514 0.000000876 8 7 0.000000066 -0.000000109 -0.000000236 9 7 -0.000000300 -0.000000185 0.000000173 10 6 -0.000000384 0.000000319 0.000000561 11 6 -0.000000500 0.000000144 0.000000468 12 6 -0.000000164 0.000000148 0.000000136 13 6 -0.000000010 -0.000000027 0.000000002 14 6 0.000000074 -0.000000097 -0.000000372 15 6 0.000000514 -0.000000039 -0.000000423 16 6 0.000000267 -0.000000270 -0.000000199 17 6 -0.000000214 -0.000000792 -0.000000492 18 6 -0.000000131 -0.000000259 -0.000000461 19 6 -0.000000526 -0.000000092 -0.000000175 20 6 -0.000000247 -0.000000383 -0.000000216 21 6 -0.000000398 -0.000000492 -0.000000144 22 6 -0.000000439 -0.000000562 -0.000000138 23 6 -0.000000260 -0.000000254 -0.000000061 24 6 0.000000032 -0.000000070 0.000000055 25 6 -0.000000026 -0.000000176 -0.000000169 26 6 0.000000299 0.000000204 0.000000064 27 6 0.000000348 0.000000469 0.000000253 28 6 0.000000537 0.000000644 0.000000213 29 6 0.000000523 0.000000500 0.000000244 30 6 0.000000335 0.000000321 0.000000082 31 6 0.000000262 0.000000111 -0.000000080 32 1 -0.000000577 0.000000425 0.000000882 33 1 -0.000000273 0.000000300 0.000000484 34 1 0.000000077 0.000000073 -0.000000006 35 1 0.000000163 -0.000000299 -0.000000314 36 1 -0.000000325 -0.000000827 -0.000000599 37 1 -0.000000533 -0.000000724 -0.000000409 38 1 -0.000000626 -0.000000631 -0.000000258 39 1 0.000000029 0.000000160 0.000000075 40 1 0.000000139 0.000000064 -0.000000067 41 1 0.000000438 0.000000502 0.000000250 42 1 0.000000636 0.000000650 0.000000228 43 1 0.000000356 0.000000230 0.000000000 44 1 -0.000000271 -0.000000152 0.000000138 45 1 -0.000000313 -0.000000187 -0.000000008 46 1 0.000000580 0.000000057 -0.000000304 47 1 0.000000594 -0.000000147 -0.000000586 48 1 0.000000613 0.000000084 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000882 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000102 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 24 DE= 4.27D-11 DEPred=-1.39D-11 R=-3.07D+00 Trust test=-3.07D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00201 0.00271 0.00309 0.00389 0.00788 Eigenvalues --- 0.00999 0.01125 0.01416 0.01570 0.01654 Eigenvalues --- 0.01818 0.01900 0.01990 0.02114 0.02127 Eigenvalues --- 0.02176 0.02186 0.02215 0.02221 0.02230 Eigenvalues --- 0.02232 0.02238 0.02247 0.02263 0.02272 Eigenvalues --- 0.02278 0.02279 0.02296 0.02303 0.02326 Eigenvalues --- 0.02409 0.02509 0.02548 0.03205 0.03410 Eigenvalues --- 0.04366 0.04750 0.05061 0.05120 0.05432 Eigenvalues --- 0.05568 0.05622 0.05965 0.06562 0.06823 Eigenvalues --- 0.07306 0.08239 0.08940 0.09543 0.12681 Eigenvalues --- 0.15417 0.15735 0.15876 0.15976 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16007 Eigenvalues --- 0.16015 0.16051 0.16350 0.17225 0.17472 Eigenvalues --- 0.19144 0.19398 0.20874 0.22029 0.22315 Eigenvalues --- 0.22817 0.22966 0.23377 0.23548 0.23711 Eigenvalues --- 0.24079 0.24531 0.24853 0.24963 0.24993 Eigenvalues --- 0.25032 0.25308 0.25440 0.25867 0.26755 Eigenvalues --- 0.27920 0.28894 0.29503 0.30262 0.30825 Eigenvalues --- 0.32624 0.33719 0.34178 0.34555 0.34698 Eigenvalues --- 0.34739 0.34956 0.35039 0.35056 0.35472 Eigenvalues --- 0.35533 0.35563 0.35586 0.35595 0.35670 Eigenvalues --- 0.35817 0.35931 0.36067 0.36243 0.37145 Eigenvalues --- 0.38989 0.39323 0.40368 0.42355 0.42803 Eigenvalues --- 0.43417 0.44035 0.46085 0.46172 0.46810 Eigenvalues --- 0.47077 0.47173 0.47278 0.47833 0.48066 Eigenvalues --- 0.48484 0.48902 0.49950 0.51582 0.52288 Eigenvalues --- 0.53094 0.53902 0.55528 0.57643 0.60171 Eigenvalues --- 0.65547 0.67183 1.30258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.39996118D-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: 0.32942 0.67058 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61646 -0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 0.00000 1.90964 A4 2.10700 -0.00000 -0.00000 -0.00000 -0.00000 2.10700 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96172 -0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 -0.00000 -0.00000 0.00000 -0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 -0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91619 0.00000 -0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 0.00000 -0.00000 0.00000 1.92441 A23 1.86680 0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A26 1.92729 -0.00000 -0.00000 0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 -0.00000 -0.00000 -0.00000 1.94565 A28 1.93362 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 -0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 -0.00000 0.00000 -0.00000 1.88901 A39 1.98293 0.00000 -0.00000 0.00000 -0.00000 1.98293 A40 2.13722 -0.00000 -0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 0.00000 -0.00000 0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 0.00000 -0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 0.00000 -0.00000 0.00000 0.00000 1.99026 A46 2.08586 -0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 -0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 0.00000 -0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 0.00000 -0.00000 0.00000 2.09367 A50 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 -0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 -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 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.449410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972929 7.928244 6.664847 2 9 0 -2.016167 10.804492 2.820261 3 9 0 2.344756 9.414258 -0.075967 4 8 0 1.087834 8.427476 4.442855 5 7 0 1.127844 11.183934 5.098871 6 7 0 2.113219 10.903774 5.981224 7 7 0 2.743660 12.571525 4.596203 8 7 0 -0.486049 7.382784 6.488519 9 7 0 3.760020 4.253263 12.002142 10 6 0 3.054899 11.759066 5.639455 11 6 0 1.526667 12.177270 4.283545 12 6 0 -0.105723 10.428689 5.104396 13 6 0 -0.056821 9.192873 4.166629 14 6 0 -1.345876 8.330510 4.365777 15 6 0 -1.350990 7.105453 3.440797 16 6 0 -1.469443 7.876116 5.796968 17 6 0 -2.189782 7.237001 8.030585 18 6 0 -0.870074 7.019984 7.764927 19 6 0 2.981386 4.724862 11.288171 20 6 0 0.124263 6.439266 8.684711 21 6 0 -0.111546 6.383601 10.062095 22 6 0 0.818912 5.820983 10.917637 23 6 0 2.013433 5.307960 10.404193 24 6 0 2.263956 5.367229 9.031230 25 6 0 1.324854 5.929031 8.182991 26 6 0 0.055938 9.654895 2.717219 27 6 0 1.166457 9.314389 1.949506 28 6 0 1.262929 9.758394 0.642238 29 6 0 0.289393 10.541638 0.048764 30 6 0 -0.823594 10.889365 0.803616 31 6 0 -0.916901 10.443649 2.108415 32 1 0 3.998541 11.804345 6.164309 33 1 0 0.904253 12.576101 3.495518 34 1 0 0.953514 8.014720 5.316069 35 1 0 -2.208341 8.957909 4.130486 36 1 0 -2.739641 7.013121 8.931735 37 1 0 -1.023433 6.799425 10.475501 38 1 0 0.630600 5.783636 11.984242 39 1 0 3.191653 4.971008 8.634984 40 1 0 1.514399 5.970921 7.117694 41 1 0 1.950186 8.707173 2.381143 42 1 0 0.405472 10.868385 -0.977347 43 1 0 -1.620078 11.499969 0.395483 44 1 0 -0.926517 11.086827 4.818666 45 1 0 -0.258436 10.105043 6.133488 46 1 0 -0.459407 6.501153 3.614705 47 1 0 -2.233395 6.489498 3.626986 48 1 0 -1.363254 7.411800 2.393483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895819 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655778 4.232946 4.793052 0.000000 5 N 5.465175 3.901389 5.602818 2.833728 0.000000 6 N 5.932118 5.201286 6.241941 3.090315 1.352036 7 N 7.649754 5.378877 5.653020 4.465245 2.188366 8 N 2.552095 5.244566 7.431879 2.784462 4.357122 9 N 9.344774 12.672406 13.210585 9.039218 10.130040 10 C 7.215354 5.880031 6.218398 4.049776 2.082438 11 C 6.631078 4.071534 5.225787 3.778744 1.345561 12 C 4.111947 3.001382 5.819800 2.422203 1.446413 13 C 4.042780 2.872117 4.880184 1.404410 2.497364 14 C 2.845143 2.993075 5.875743 2.436860 3.846913 15 C 3.701644 3.809254 5.599709 2.949530 5.052507 16 C 1.736778 4.211303 7.169753 2.945723 4.263203 17 C 1.719412 6.317009 9.540370 5.003179 5.931261 18 C 2.541084 6.331331 8.806094 4.104948 5.332730 19 C 8.190888 11.560404 12.310132 8.009572 9.135790 20 C 3.986164 7.617638 9.514759 4.782760 6.031359 21 C 4.702630 8.695747 10.862716 6.098507 7.015189 22 C 6.074935 9.921720 11.666154 6.984907 7.919263 23 C 6.761095 10.196351 11.260782 6.791588 7.966039 24 C 6.291545 9.298356 9.966243 5.639287 7.112542 25 C 4.977203 7.980690 9.022051 4.504112 6.096279 26 C 5.266795 2.371879 3.619182 2.355671 3.026418 27 C 6.425757 3.620458 2.345400 2.647563 3.662675 28 C 7.587078 4.073153 1.343353 4.030718 4.681024 29 C 7.825926 3.614677 2.347564 4.941176 5.159372 30 C 6.909552 2.344417 3.603893 4.791504 4.726954 31 C 5.596033 1.358424 4.058273 3.678795 3.697544 32 H 7.992252 6.954068 6.883935 4.779002 3.124255 33 H 6.832259 3.481870 4.982751 4.259370 2.135149 34 H 4.152545 4.778168 5.741803 0.975147 3.181428 35 H 2.840385 2.272331 6.215560 3.353163 4.125904 36 H 2.455740 7.228280 10.618627 6.066301 6.858860 37 H 4.426721 8.696481 11.380489 6.595515 7.263612 38 H 6.773532 10.779282 12.710955 8.004466 8.764634 39 H 7.115388 9.744841 9.815313 5.826420 7.440689 40 H 4.916533 7.368598 8.018405 3.656690 5.603622 41 H 6.572207 4.508162 2.587091 2.252230 3.767843 42 H 8.857830 4.504470 2.586076 5.983498 6.127138 43 H 7.341140 2.553453 4.504704 5.757969 5.456446 44 H 4.191996 2.293616 6.120143 3.357229 2.075654 45 H 3.519840 3.815275 6.768391 2.735856 2.038678 46 H 4.202112 4.644714 5.474538 2.605860 5.162417 47 H 3.441729 4.395130 6.574613 3.930898 5.958364 48 H 4.593726 3.481205 4.884399 3.352515 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405782 6.398040 0.000000 9 N 9.121004 11.183667 7.630402 0.000000 10 C 1.317228 1.358431 5.693072 9.864992 0.000000 11 C 2.201806 1.316914 5.648012 11.285145 2.085396 12 C 2.432743 3.601248 3.367193 10.032884 3.470694 13 C 3.305906 4.409367 2.975204 10.018149 4.293875 14 C 4.603987 5.896067 2.478613 10.050283 5.722243 15 C 5.734262 6.926692 3.180196 10.370826 6.775106 16 C 4.694266 6.421755 1.299494 8.886874 5.964208 17 C 6.013395 8.036850 2.302591 7.750877 7.326202 18 C 5.212050 7.342990 1.381418 6.859046 6.510142 19 C 8.191236 10.315477 6.490324 1.156906 9.021830 20 C 5.585394 7.821876 2.466975 5.385414 6.794298 21 C 6.483445 8.736051 3.729485 4.826090 7.647336 22 C 7.202650 9.446428 4.874344 3.504856 8.253464 23 C 7.133425 9.328739 5.087711 2.591600 8.087283 24 C 6.322863 8.473575 4.253277 3.507912 7.279101 25 C 5.497033 7.681197 2.874718 4.829508 6.591809 26 C 4.055347 4.388754 4.436096 11.362555 4.686231 27 C 4.435905 4.483471 5.202357 11.549765 4.812315 28 C 5.526270 5.073471 6.548393 12.868152 5.673272 29 C 6.217039 5.551853 7.214577 13.945328 6.354996 30 C 5.952538 5.471625 6.687913 13.800520 6.259746 31 C 4.938826 4.910871 5.360956 12.573000 5.474830 32 H 2.097375 2.149941 6.306097 9.547567 1.080732 33 H 3.230636 2.143583 6.153173 12.238778 3.144724 34 H 3.183392 4.948465 1.961205 8.168758 4.305871 35 H 5.087977 6.147961 3.317775 10.941572 6.150216 36 H 6.884254 8.930805 3.344343 7.699987 8.181674 37 H 6.847102 9.059486 4.065109 5.629831 8.038543 38 H 8.028088 10.252979 5.831565 3.483624 9.046508 39 H 6.588109 8.618603 4.893819 3.489405 7.420891 40 H 5.097371 7.171958 2.528044 5.643669 6.169356 41 H 4.220453 4.524302 4.955783 10.755299 4.599026 42 H 7.165150 6.279512 8.287544 14.949247 7.182955 43 H 6.744884 6.151137 7.440586 14.702881 7.030062 44 H 3.259608 3.965352 4.086852 10.966474 4.120348 45 H 2.507170 4.178439 2.754732 9.210452 3.736047 46 H 5.621556 6.933425 3.006126 9.654309 6.640452 47 H 6.627317 7.918428 3.469806 10.538738 7.732039 48 H 6.095214 6.952803 4.188037 11.338017 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380492 1.552108 0.000000 14 C 4.801648 2.546742 1.563647 0.000000 15 C 5.891898 3.919458 2.561060 1.535051 0.000000 16 C 5.455919 2.975739 2.527322 1.506669 2.481833 17 C 7.229008 4.805492 4.827537 3.916472 4.667658 18 C 6.667983 4.391120 4.281423 3.673974 4.351630 19 C 10.330507 8.961192 8.939250 8.924429 9.274587 20 C 7.366254 5.365356 5.294168 4.938755 5.488061 21 C 8.345178 6.398559 6.530814 6.145084 6.774871 22 C 9.214906 7.475271 7.596885 7.342404 7.890594 23 C 9.213398 7.668151 7.634508 7.542097 7.939724 24 C 8.334313 6.830358 6.609532 6.601392 6.880567 25 C 7.367965 5.636597 5.356572 5.241281 5.570684 26 C 3.313427 2.514658 1.525440 2.537089 3.000444 27 C 3.711277 3.579586 2.535115 3.621906 3.666181 28 C 4.379456 4.715226 3.805638 4.765444 4.658605 29 C 4.705264 5.072306 4.346934 5.118573 5.099422 30 C 4.392304 4.384549 3.843940 4.416957 4.642290 31 C 3.702386 3.103891 2.557425 3.121708 3.620391 32 H 3.128339 4.456548 5.220773 6.623068 7.623292 33 H 1.080487 2.867039 3.580542 4.883182 5.917525 34 H 4.326827 2.644624 1.931330 2.507981 3.107112 35 H 4.933356 2.744576 2.164614 1.092171 2.154604 36 H 8.153251 5.766469 5.886857 4.952380 5.664564 37 H 8.588630 6.546948 6.816510 6.306895 7.048973 38 H 10.048992 8.333725 8.556315 8.272487 8.869293 39 H 8.581225 7.288623 6.952908 7.078245 7.222952 40 H 6.822853 5.152656 4.643113 4.617562 4.797623 41 H 3.979959 3.821843 2.729824 3.865834 3.819179 42 H 5.535995 6.119007 5.429691 6.169036 6.063399 43 H 5.047550 5.061103 4.689136 5.087621 5.353327 44 H 2.737432 1.090178 2.183709 2.824580 4.234388 45 H 3.301970 1.089541 2.177438 2.730621 4.176338 46 H 6.050631 4.215425 2.777058 2.167137 1.091028 47 H 6.849809 4.714547 3.512396 2.173207 1.092111 48 H 5.885039 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739095 6.607850 5.702156 0.000000 20 C 3.597707 2.533587 1.473751 4.228515 0.000000 21 C 4.718346 3.028925 2.501465 3.717648 1.398531 22 C 5.973391 4.403682 3.772249 2.452564 2.418836 23 C 6.320789 5.198291 4.267478 1.434696 2.793821 24 C 5.540148 4.932861 3.762615 2.453798 2.418187 25 C 4.158407 3.753222 2.486497 3.719713 1.397670 26 C 3.869845 6.254704 5.768849 10.311386 6.779078 27 C 4.880529 7.249786 6.575020 10.562594 7.396993 28 C 6.130258 8.536176 7.923465 11.900648 8.774654 29 C 6.575740 8.987569 8.560700 12.938546 9.562233 30 C 5.867738 8.211900 7.964554 12.743816 9.100191 31 C 4.528019 6.853825 6.612096 11.496482 7.769606 32 H 6.742757 7.914477 7.011099 8.798161 7.081421 33 H 5.746387 7.658058 7.228176 11.255304 8.074456 34 H 2.474105 4.225370 3.211212 7.113469 3.810179 35 H 2.119766 4.262938 4.330782 9.802265 5.703119 36 H 3.490692 1.079139 2.203808 6.596898 2.931258 37 H 4.821500 2.743986 2.723854 4.582883 2.157278 38 H 6.860832 5.069342 4.645772 2.670527 3.401931 39 H 6.182217 5.870252 4.631730 2.672863 3.401049 40 H 3.778545 4.019612 2.684242 4.593212 2.146479 41 H 4.904323 7.156600 6.307583 9.811082 6.943513 42 H 7.639393 10.053115 9.636626 13.957834 10.632570 43 H 6.506230 8.763117 8.656874 13.628139 9.867357 44 H 3.400075 5.170437 5.022236 9.879311 6.135981 45 H 2.558887 3.943949 3.543062 8.124872 4.482535 46 H 2.770012 4.799548 4.202639 8.595135 5.103868 47 H 2.686104 4.466805 4.388919 9.434068 5.580471 48 H 3.436652 5.700054 5.408249 10.257242 6.537437 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783153 2.406992 1.384574 0.000000 26 C 8.042177 9.084485 9.045286 7.945197 6.735494 27 C 8.719915 9.630787 9.394178 8.181406 7.095216 28 C 10.100104 11.012910 10.754784 9.521532 8.457589 29 C 10.849738 11.861592 11.730244 10.552635 9.408187 30 C 10.321257 11.431524 11.461758 10.378853 9.147454 31 C 8.966249 10.098737 10.187350 9.154959 7.893524 32 H 7.840282 8.276762 8.007515 7.257030 6.763357 33 H 9.082887 10.036272 10.088902 9.190252 8.144498 34 H 5.130270 6.017322 5.859948 4.746461 3.564721 35 H 6.797617 8.066597 8.396720 7.543986 6.170929 36 H 2.929315 4.245974 5.259983 5.268287 4.272702 37 H 1.084137 2.132386 3.384096 3.865752 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865642 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865974 3.389636 2.141939 1.082839 41 H 8.285333 9.081939 8.713667 7.448311 6.463015 42 H 11.926855 12.928180 12.768842 11.571011 10.447693 43 H 11.040664 12.203084 12.317372 11.281504 10.017647 44 H 7.090702 8.244579 8.557845 7.787080 6.556692 45 H 5.413378 6.511677 6.812659 6.099693 4.913893 46 H 6.457837 7.445102 7.323647 6.167758 4.937626 47 H 6.776731 7.932029 8.084684 7.119797 5.807964 48 H 7.837829 8.941686 8.944252 7.835599 6.553086 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660979 5.655541 6.493285 7.263064 7.268232 33 H 3.139878 3.619070 4.026081 4.049346 3.616196 34 H 3.201537 3.615001 4.998082 5.879700 5.637723 35 H 2.758637 4.033983 4.985817 5.040568 4.088534 36 H 7.308519 8.324961 9.605876 10.026598 9.206673 37 H 8.337248 9.154959 10.520267 11.155470 10.502995 38 H 10.059553 10.651258 12.034932 12.853429 12.376977 39 H 8.172603 8.225692 9.514359 10.638525 10.605634 40 H 5.921398 6.165226 7.505979 8.506578 8.338158 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726120 3.969151 4.899078 4.952539 4.021221 45 H 3.460110 4.490118 5.708637 6.124916 5.416835 46 H 3.319209 3.651112 4.734091 5.440786 5.224103 47 H 4.011042 4.727890 5.640805 5.965565 5.414590 48 H 2.674020 3.196310 3.933217 4.245566 3.861653 31 32 33 34 35 31 C 0.000000 32 H 6.516390 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437026 4.934872 4.911520 0.000000 35 H 2.822058 7.124887 4.814845 3.506072 0.000000 36 H 7.851663 8.718805 8.589363 5.264565 5.207348 37 H 9.126876 8.297941 9.263159 5.657297 6.806047 38 H 11.029164 9.025718 10.875242 7.038931 8.934041 39 H 9.456539 7.310937 9.459585 5.028782 8.083676 40 H 7.142087 6.411610 7.557833 2.781647 5.630657 41 H 3.363022 5.300998 4.159857 3.175946 4.518453 42 H 3.383933 8.049187 4.813689 6.931871 6.047471 43 H 2.131760 8.058589 4.140111 6.556103 4.556135 44 H 2.785540 5.155752 2.705619 3.635900 2.578557 45 H 4.092609 4.583713 3.796953 2.550774 3.021599 46 H 4.245172 7.382250 6.227259 2.679901 3.059485 47 H 4.435598 8.574534 6.849003 3.916081 2.519364 48 H 3.077759 7.890654 5.746831 3.777887 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318242 0.000000 38 H 4.710409 2.458445 0.000000 39 H 6.280010 4.949501 4.293819 0.000000 40 H 4.740652 4.289741 4.949694 2.472888 0.000000 41 H 8.232530 8.831792 10.124618 7.389906 5.487431 42 H 11.088044 12.237890 13.925091 11.616315 9.525994 43 H 9.708389 11.138126 13.116453 11.561550 9.251131 44 H 6.066287 7.098661 9.049526 8.302219 6.116869 45 H 4.852479 5.510482 7.327774 6.672249 4.604625 46 H 5.807959 6.890401 8.470661 6.393339 4.055612 47 H 5.354515 6.961482 8.862530 7.537705 5.147807 48 H 6.693439 8.112306 9.930208 8.103146 5.716221 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951108 4.496250 0.000000 45 H 4.572980 7.182440 6.060081 1.771719 0.000000 46 H 3.492039 6.395910 6.057945 4.764044 4.401440 47 H 4.896177 6.880273 5.993628 4.925796 4.822363 48 H 3.557671 5.141874 4.557530 4.424712 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308884 0.0724173 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5204898663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000014 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1384. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1384. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3632 727. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000010 -0.000000542 -0.000000541 2 9 0.000000085 -0.000000091 -0.000000132 3 9 0.000000715 0.000000842 0.000000398 4 8 0.000000176 0.000000237 0.000000112 5 7 -0.000000373 0.000000232 0.000000301 6 7 -0.000000321 0.000000090 0.000000589 7 7 -0.000000561 0.000000373 0.000000775 8 7 0.000000027 -0.000000293 -0.000000333 9 7 -0.000000319 -0.000000225 0.000000149 10 6 -0.000000491 0.000000461 0.000000711 11 6 -0.000000236 0.000000367 0.000000482 12 6 -0.000000286 -0.000000087 0.000000101 13 6 0.000000112 0.000000069 -0.000000007 14 6 0.000000176 -0.000000148 -0.000000255 15 6 0.000000516 -0.000000041 -0.000000406 16 6 -0.000000059 -0.000000253 -0.000000412 17 6 -0.000000220 -0.000000562 -0.000000505 18 6 -0.000000199 -0.000000430 -0.000000206 19 6 -0.000000587 -0.000000026 -0.000000203 20 6 -0.000000164 -0.000000347 -0.000000246 21 6 -0.000000359 -0.000000534 -0.000000209 22 6 -0.000000290 -0.000000534 -0.000000242 23 6 -0.000000246 -0.000000285 -0.000000024 24 6 -0.000000103 -0.000000114 0.000000157 25 6 0.000000011 -0.000000155 -0.000000079 26 6 0.000000246 0.000000233 0.000000068 27 6 0.000000421 0.000000478 0.000000209 28 6 0.000000555 0.000000611 0.000000249 29 6 0.000000528 0.000000528 0.000000196 30 6 0.000000357 0.000000285 0.000000060 31 6 0.000000217 0.000000158 0.000000010 32 1 -0.000000585 0.000000445 0.000000887 33 1 -0.000000267 0.000000250 0.000000529 34 1 0.000000092 0.000000092 0.000000042 35 1 0.000000151 -0.000000243 -0.000000338 36 1 -0.000000291 -0.000000760 -0.000000606 37 1 -0.000000517 -0.000000668 -0.000000382 38 1 -0.000000599 -0.000000592 -0.000000269 39 1 -0.000000015 0.000000099 0.000000077 40 1 0.000000109 0.000000008 -0.000000101 41 1 0.000000446 0.000000541 0.000000264 42 1 0.000000636 0.000000645 0.000000241 43 1 0.000000339 0.000000210 -0.000000005 44 1 -0.000000266 -0.000000114 0.000000076 45 1 -0.000000310 -0.000000156 0.000000086 46 1 0.000000567 0.000000067 -0.000000320 47 1 0.000000568 -0.000000183 -0.000000589 48 1 0.000000622 0.000000061 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000887 RMS 0.000000368 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 0.000000050 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 25 DE= -2.23D-11 DEPred=-3.45D-11 R= 6.46D-01 Trust test= 6.46D-01 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00127 0.00291 0.00312 0.00646 0.00784 Eigenvalues --- 0.01024 0.01138 0.01398 0.01529 0.01649 Eigenvalues --- 0.01818 0.01910 0.02008 0.02115 0.02126 Eigenvalues --- 0.02176 0.02186 0.02214 0.02219 0.02232 Eigenvalues --- 0.02233 0.02239 0.02247 0.02263 0.02264 Eigenvalues --- 0.02275 0.02290 0.02296 0.02308 0.02325 Eigenvalues --- 0.02411 0.02509 0.02552 0.03205 0.03405 Eigenvalues --- 0.04325 0.04782 0.04962 0.05128 0.05436 Eigenvalues --- 0.05544 0.05624 0.05977 0.06562 0.06775 Eigenvalues --- 0.07251 0.08249 0.08941 0.09518 0.12693 Eigenvalues --- 0.15443 0.15776 0.15881 0.15979 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16012 0.16053 0.16399 0.17154 0.17484 Eigenvalues --- 0.19191 0.19376 0.20838 0.22028 0.22292 Eigenvalues --- 0.22606 0.22960 0.23421 0.23542 0.23723 Eigenvalues --- 0.24044 0.24544 0.24844 0.24973 0.24997 Eigenvalues --- 0.25019 0.25308 0.25444 0.25866 0.26680 Eigenvalues --- 0.27937 0.28892 0.29508 0.30279 0.30829 Eigenvalues --- 0.32597 0.33681 0.34194 0.34549 0.34692 Eigenvalues --- 0.34735 0.34905 0.34995 0.35048 0.35471 Eigenvalues --- 0.35533 0.35563 0.35588 0.35596 0.35668 Eigenvalues --- 0.35819 0.35936 0.36066 0.36234 0.37133 Eigenvalues --- 0.39005 0.39380 0.40366 0.42360 0.42800 Eigenvalues --- 0.43408 0.44027 0.45953 0.46101 0.46821 Eigenvalues --- 0.47075 0.47178 0.47278 0.47791 0.48095 Eigenvalues --- 0.48471 0.48874 0.49874 0.51677 0.52293 Eigenvalues --- 0.53092 0.53936 0.55481 0.57894 0.60217 Eigenvalues --- 0.65673 0.67683 1.30231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.51295697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56408 0.43592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 -0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 -0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 -0.00000 0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.747583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972925 7.928259 6.664854 2 9 0 -2.016168 10.804488 2.820256 3 9 0 2.344759 9.414254 -0.075964 4 8 0 1.087835 8.427481 4.442859 5 7 0 1.127841 11.183942 5.098867 6 7 0 2.113219 10.903785 5.981219 7 7 0 2.743655 12.571534 4.596194 8 7 0 -0.486048 7.382786 6.488522 9 7 0 3.760014 4.253240 12.002136 10 6 0 3.054896 11.759077 5.639447 11 6 0 1.526662 12.177277 4.283538 12 6 0 -0.105723 10.428695 5.104394 13 6 0 -0.056820 9.192876 4.166630 14 6 0 -1.345874 8.330513 4.365780 15 6 0 -1.350986 7.105453 3.440803 16 6 0 -1.469441 7.876122 5.796972 17 6 0 -2.189778 7.237015 8.030591 18 6 0 -0.870073 7.019989 7.764931 19 6 0 2.981382 4.724845 11.288167 20 6 0 0.124263 6.439267 8.684714 21 6 0 -0.111550 6.383588 10.062096 22 6 0 0.818907 5.820965 10.917636 23 6 0 2.013430 5.307949 10.404191 24 6 0 2.263958 5.367231 9.031229 25 6 0 1.324857 5.929038 8.182993 26 6 0 0.055939 9.654894 2.717219 27 6 0 1.166459 9.314389 1.949508 28 6 0 1.262931 9.758390 0.642239 29 6 0 0.289394 10.541630 0.048761 30 6 0 -0.823594 10.889357 0.803612 31 6 0 -0.916902 10.443645 2.108412 32 1 0 3.998539 11.804359 6.164300 33 1 0 0.904246 12.576105 3.495512 34 1 0 0.953515 8.014724 5.316071 35 1 0 -2.208340 8.957910 4.130487 36 1 0 -2.739637 7.013139 8.931743 37 1 0 -1.023439 6.799406 10.475504 38 1 0 0.630591 5.783607 11.984240 39 1 0 3.191656 4.971016 8.634984 40 1 0 1.514405 5.970938 7.117696 41 1 0 1.950189 8.707175 2.381147 42 1 0 0.405473 10.868374 -0.977351 43 1 0 -1.620079 11.499958 0.395477 44 1 0 -0.926519 11.086830 4.818664 45 1 0 -0.258435 10.105050 6.133487 46 1 0 -0.459403 6.501154 3.614713 47 1 0 -2.233390 6.489497 3.626994 48 1 0 -1.363250 7.411797 2.393489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895816 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655777 4.232946 4.793051 0.000000 5 N 5.465169 3.901390 5.602817 2.833729 0.000000 6 N 5.932113 5.201287 6.241938 3.090315 1.352036 7 N 7.649748 5.378877 5.653017 4.465246 2.188366 8 N 2.552095 5.244568 7.431878 2.784464 4.357128 9 N 9.344774 12.672413 13.210584 9.039220 10.130058 10 C 7.215349 5.880031 6.218394 4.049776 2.082438 11 C 6.631071 4.071534 5.225786 3.778745 1.345561 12 C 4.111941 3.001384 5.819800 2.422203 1.446413 13 C 4.042777 2.872117 4.880184 1.404410 2.497365 14 C 2.845144 2.993074 5.875744 2.436860 3.846913 15 C 3.701648 3.809253 5.599710 2.949530 5.052508 16 C 1.736778 4.211303 7.169753 2.945723 4.263203 17 C 1.719412 6.317009 9.540369 5.003178 5.931260 18 C 2.541084 6.331333 8.806094 4.104949 5.332735 19 C 8.190888 11.560410 12.310131 8.009574 9.135807 20 C 3.986164 7.617642 9.514759 4.782761 6.031369 21 C 4.702630 8.695756 10.862719 6.098512 7.015207 22 C 6.074935 9.921730 11.666156 6.984912 7.919283 23 C 6.761095 10.196356 11.260781 6.791590 7.966055 24 C 6.291545 9.298357 9.966238 5.639286 7.112550 25 C 4.977204 7.980690 9.022046 4.504110 6.096282 26 C 5.266793 2.371879 3.619182 2.355671 3.026418 27 C 6.425757 3.620458 2.345400 2.647562 3.662674 28 C 7.587078 4.073153 1.343353 4.030718 4.681024 29 C 7.825926 3.614677 2.347564 4.941176 5.159372 30 C 6.909550 2.344417 3.603893 4.791504 4.726954 31 C 5.596031 1.358424 4.058273 3.678795 3.697544 32 H 7.992247 6.954068 6.883930 4.779002 3.124255 33 H 6.832251 3.481869 4.982752 4.259372 2.135149 34 H 4.152544 4.778168 5.741802 0.975147 3.181431 35 H 2.840384 2.272331 6.215561 3.353163 4.125904 36 H 2.455739 7.228279 10.618627 6.066300 6.858858 37 H 4.426721 8.696494 11.380495 6.595523 7.263635 38 H 6.773531 10.779294 12.710960 8.004473 8.764658 39 H 7.115389 9.744839 9.815305 5.826416 7.440692 40 H 4.916534 7.368592 8.018396 3.656683 5.603616 41 H 6.572207 4.508162 2.587091 2.252229 3.767841 42 H 8.857829 4.504469 2.586076 5.983497 6.127138 43 H 7.341139 2.553452 4.504704 5.757969 5.456447 44 H 4.191988 2.293618 6.120144 3.357229 2.075654 45 H 3.519833 3.815277 6.768390 2.735855 2.038678 46 H 4.202116 4.644713 5.474538 2.605860 5.162417 47 H 3.441735 4.395129 6.574614 3.930898 5.958364 48 H 4.593729 3.481205 4.884400 3.352515 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405789 6.398046 0.000000 9 N 9.121026 11.183693 7.630402 0.000000 10 C 1.317228 1.358431 5.693078 9.865019 0.000000 11 C 2.201806 1.316914 5.648017 11.285166 2.085397 12 C 2.432743 3.601248 3.367197 10.032896 3.470694 13 C 3.305906 4.409367 2.975206 10.018153 4.293875 14 C 4.603987 5.896067 2.478613 10.050282 5.722243 15 C 5.734262 6.926692 3.180192 10.370817 6.775106 16 C 4.694267 6.421755 1.299494 8.886874 5.964209 17 C 6.013395 8.036849 2.302591 7.750877 7.326202 18 C 5.212056 7.342995 1.381418 6.859046 6.510148 19 C 8.191257 10.315500 6.490324 1.156906 9.021855 20 C 5.585405 7.821887 2.466975 5.385414 6.794310 21 C 6.483466 8.736072 3.729487 4.826090 7.647358 22 C 7.202674 9.446453 4.874345 3.504855 8.253491 23 C 7.133444 9.328759 5.087711 2.591600 8.087305 24 C 6.322873 8.473585 4.253276 3.507911 7.279112 25 C 5.497038 7.681202 2.874716 4.829507 6.591815 26 C 4.055346 4.388753 4.436097 11.362558 4.686229 27 C 4.435903 4.483469 5.202358 11.549766 4.812312 28 C 5.526268 5.073469 6.548393 12.868153 5.673269 29 C 6.217037 5.551851 7.214577 13.945329 6.354994 30 C 5.952537 5.471624 6.687914 13.800524 6.259745 31 C 4.938826 4.910870 5.360957 12.573004 5.474829 32 H 2.097375 2.149941 6.306104 9.547598 1.080732 33 H 3.230636 2.143582 6.153177 12.238797 3.144724 34 H 3.183396 4.948468 1.961206 8.168761 4.305875 35 H 5.087977 6.147960 3.317775 10.941573 6.150216 36 H 6.884253 8.930803 3.344343 7.699988 8.181673 37 H 6.847127 9.059511 4.065113 5.629830 8.038570 38 H 8.028117 10.253010 5.831567 3.483623 9.046541 39 H 6.588113 8.618608 4.893816 3.489405 7.420897 40 H 5.097366 7.171952 2.528040 5.643668 6.169351 41 H 4.220450 4.524300 4.955784 10.755298 4.599022 42 H 7.165148 6.279510 8.287545 14.949248 7.182952 43 H 6.744884 6.151136 7.440587 14.702886 7.030061 44 H 3.259608 3.965352 4.086855 10.966486 4.120348 45 H 2.507171 4.178440 2.754738 9.210464 3.736047 46 H 5.621556 6.933426 3.006121 9.654297 6.640452 47 H 6.627317 7.918428 3.469801 10.538726 7.732039 48 H 6.095214 6.952803 4.188034 11.338008 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380492 1.552108 0.000000 14 C 4.801648 2.546741 1.563647 0.000000 15 C 5.891898 3.919458 2.561060 1.535051 0.000000 16 C 5.455919 2.975738 2.527322 1.506668 2.481833 17 C 7.229006 4.805490 4.827536 3.916472 4.667659 18 C 6.667987 4.391123 4.281424 3.673974 4.351628 19 C 10.330526 8.961203 8.939254 8.924428 9.274579 20 C 7.366263 5.365363 5.294171 4.938755 5.488056 21 C 8.345196 6.398572 6.530820 6.145086 6.774866 22 C 9.214927 7.475286 7.596892 7.342406 7.890588 23 C 9.213415 7.668162 7.634512 7.542097 7.939716 24 C 8.334321 6.830362 6.609532 6.601390 6.880560 25 C 7.367969 5.636598 5.356570 5.241278 5.570678 26 C 3.313426 2.514659 1.525440 2.537089 3.000444 27 C 3.711276 3.579586 2.535115 3.621906 3.666182 28 C 4.379455 4.715226 3.805638 4.765444 4.658605 29 C 4.705263 5.072306 4.346934 5.118573 5.099422 30 C 4.392303 4.384550 3.843941 4.416957 4.642290 31 C 3.702385 3.103892 2.557425 3.121708 3.620391 32 H 3.128339 4.456548 5.220773 6.623068 7.623292 33 H 1.080487 2.867039 3.580542 4.883182 5.917525 34 H 4.326831 2.644626 1.931330 2.507980 3.107110 35 H 4.933355 2.744576 2.164614 1.092171 2.154604 36 H 8.153248 5.766466 5.886856 4.952380 5.664565 37 H 8.588653 6.546966 6.816520 6.306899 7.048969 38 H 10.049018 8.333743 8.556324 8.272489 8.869286 39 H 8.581228 7.288623 6.952905 7.078241 7.222945 40 H 6.822847 5.152650 4.643106 4.617557 4.797618 41 H 3.979958 3.821842 2.729824 3.865834 3.819181 42 H 5.535995 6.119008 5.429691 6.169036 6.063399 43 H 5.047550 5.061105 4.689136 5.087620 5.353326 44 H 2.737432 1.090178 2.183709 2.824579 4.234387 45 H 3.301970 1.089541 2.177438 2.730621 4.176338 46 H 6.050632 4.215425 2.777058 2.167137 1.091028 47 H 6.849809 4.714547 3.512396 2.173207 1.092111 48 H 5.885039 4.246417 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739095 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718348 3.028924 2.501465 3.717648 1.398531 22 C 5.973392 4.403681 3.772249 2.452564 2.418836 23 C 6.320789 5.198291 4.267478 1.434696 2.793821 24 C 5.540147 4.932863 3.762615 2.453797 2.418187 25 C 4.158405 3.753224 2.486497 3.719712 1.397670 26 C 3.869845 6.254704 5.768849 10.311389 6.779080 27 C 4.880529 7.249786 6.575020 10.562595 7.396993 28 C 6.130258 8.536175 7.923465 11.900648 8.774654 29 C 6.575740 8.987568 8.560700 12.938548 9.562234 30 C 5.867738 8.211900 7.964555 12.743820 9.100193 31 C 4.528019 6.853824 6.612097 11.496486 7.769609 32 H 6.742758 7.914477 7.011105 8.798190 7.081435 33 H 5.746386 7.658056 7.228179 11.255321 8.074464 34 H 2.474105 4.225369 3.211212 7.113471 3.810181 35 H 2.119766 4.262937 4.330782 9.802266 5.703120 36 H 3.490692 1.079139 2.203808 6.596899 2.931259 37 H 4.821503 2.743983 2.723854 4.582883 2.157278 38 H 6.860834 5.069341 4.645772 2.670527 3.401931 39 H 6.182215 5.870254 4.631730 2.672863 3.401049 40 H 3.778542 4.019615 2.684242 4.593211 2.146479 41 H 4.904323 7.156600 6.307583 9.811081 6.943513 42 H 7.639393 10.053115 9.636627 13.957835 10.632571 43 H 6.506230 8.763117 8.656875 13.628143 9.867359 44 H 3.400073 5.170433 5.022237 9.879322 6.135986 45 H 2.558886 3.943947 3.543065 8.124884 4.482542 46 H 2.770012 4.799549 4.202636 8.595124 5.103861 47 H 2.686104 4.466806 4.388916 9.434056 5.580465 48 H 3.436652 5.700055 5.408247 10.257233 6.537433 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783153 2.406991 1.384574 0.000000 26 C 8.042184 9.084491 9.045289 7.945196 6.735491 27 C 8.719919 9.630791 9.394179 8.181403 7.095212 28 C 10.100108 11.012914 10.754785 9.521528 8.457585 29 C 10.849743 11.861598 11.730245 10.552632 9.408183 30 C 10.321264 11.431531 11.461761 10.378851 9.147452 31 C 8.966256 10.098745 10.187354 9.154958 7.893523 32 H 7.840306 8.276791 8.007539 7.257044 6.763364 33 H 9.082903 10.036291 10.088917 9.190259 8.144501 34 H 5.130275 6.017327 5.859950 4.746460 3.564719 35 H 6.797620 8.066600 8.396721 7.543984 6.170927 36 H 2.929313 4.245973 5.259984 5.268290 4.272706 37 H 1.084137 2.132385 3.384096 3.865752 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141938 1.082839 41 H 8.285336 9.081941 8.713667 7.448307 6.463011 42 H 11.926860 12.928185 12.768843 11.571008 10.447689 43 H 11.040671 12.203092 12.317375 11.281503 10.017645 44 H 7.090714 8.244593 8.557855 7.787083 6.556693 45 H 5.413393 6.511692 6.812670 6.099698 4.913895 46 H 6.457830 7.445093 7.323637 6.167749 4.937619 47 H 6.776722 7.932019 8.084674 7.119789 5.807957 48 H 7.837825 8.941680 8.944244 7.835592 6.553080 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660977 5.655537 6.493281 7.263061 7.268230 33 H 3.139878 3.619071 4.026082 4.049348 3.616197 34 H 3.201536 3.615000 4.998082 5.879699 5.637723 35 H 2.758637 4.033983 4.985817 5.040569 4.088534 36 H 7.308518 8.324960 9.605876 10.026597 9.206672 37 H 8.337257 9.154966 10.520275 11.155480 10.503006 38 H 10.059561 10.651264 12.034939 12.853437 12.376986 39 H 8.172599 8.225685 9.514352 10.638518 10.605629 40 H 5.921390 6.165218 7.505970 8.506569 8.338151 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726121 3.969152 4.899079 4.952541 4.021223 45 H 3.460110 4.490117 5.708637 6.124917 5.416836 46 H 3.319209 3.651113 4.734091 5.440786 5.224102 47 H 4.011043 4.727891 5.640806 5.965565 5.414589 48 H 2.674021 3.196311 3.933218 4.245566 3.861653 31 32 33 34 35 31 C 0.000000 32 H 6.516389 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437026 4.934875 4.911523 0.000000 35 H 2.822058 7.124887 4.814844 3.506071 0.000000 36 H 7.851662 8.718805 8.589360 5.264564 5.207348 37 H 9.126887 8.297970 9.263181 5.657304 6.806053 38 H 11.029174 9.025754 10.875267 7.038937 8.934045 39 H 9.456535 7.310945 9.459587 5.028778 8.083673 40 H 7.142080 6.411606 7.557827 2.781639 5.630653 41 H 3.363022 5.300994 4.159858 3.175945 4.518453 42 H 3.383933 8.049184 4.813691 6.931870 6.047471 43 H 2.131760 8.058588 4.140112 6.556103 4.556135 44 H 2.785542 5.155752 2.705619 3.635901 2.578556 45 H 4.092610 4.583713 3.796953 2.550775 3.021600 46 H 4.245172 7.382250 6.227260 2.679897 3.059485 47 H 4.435597 8.574534 6.849003 3.916078 2.519364 48 H 3.077759 7.890653 5.746832 3.777885 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318235 0.000000 38 H 4.710406 2.458444 0.000000 39 H 6.280014 4.949501 4.293819 0.000000 40 H 4.740657 4.289742 4.949694 2.472888 0.000000 41 H 8.232530 8.831798 10.124623 7.389898 5.487422 42 H 11.088043 12.237899 13.925099 11.616308 9.525985 43 H 9.708388 11.138138 13.116464 11.561546 9.251124 44 H 6.066282 7.098678 9.049544 8.302219 6.116863 45 H 4.852476 5.510501 7.327793 6.672250 4.604619 46 H 5.807961 6.890395 8.470652 6.393330 4.055606 47 H 5.354517 6.961474 8.862519 7.537697 5.147804 48 H 6.693440 8.112303 9.930203 8.103138 5.716215 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951110 4.496252 0.000000 45 H 4.572978 7.182440 6.060083 1.771719 0.000000 46 H 3.492040 6.395910 6.057944 4.764044 4.401440 47 H 4.896179 6.880273 5.993628 4.925795 4.822362 48 H 3.557673 5.141874 4.557529 4.424712 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308885 0.0724172 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5202633894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000019 0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1334 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1334 711. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000125 -0.000000653 -0.000000607 2 9 0.000000094 -0.000000076 -0.000000077 3 9 0.000000669 0.000000836 0.000000409 4 8 0.000000103 0.000000209 0.000000140 5 7 -0.000000270 0.000000122 0.000000379 6 7 -0.000000475 0.000000201 0.000000447 7 7 -0.000000450 0.000000382 0.000000661 8 7 -0.000000005 -0.000000125 -0.000000118 9 7 -0.000000387 -0.000000101 0.000000086 10 6 -0.000000524 0.000000362 0.000000813 11 6 -0.000000336 0.000000353 0.000000586 12 6 -0.000000251 -0.000000025 0.000000172 13 6 0.000000182 0.000000090 -0.000000053 14 6 0.000000231 -0.000000075 -0.000000257 15 6 0.000000566 -0.000000063 -0.000000393 16 6 0.000000074 -0.000000350 -0.000000332 17 6 -0.000000185 -0.000000688 -0.000000492 18 6 -0.000000099 -0.000000408 -0.000000417 19 6 -0.000000221 -0.000000316 0.000000136 20 6 -0.000000185 -0.000000362 -0.000000218 21 6 -0.000000412 -0.000000541 -0.000000347 22 6 -0.000000471 -0.000000420 -0.000000176 23 6 -0.000000312 -0.000000208 -0.000000091 24 6 -0.000000086 -0.000000079 -0.000000079 25 6 -0.000000130 -0.000000080 -0.000000109 26 6 0.000000229 0.000000232 0.000000070 27 6 0.000000384 0.000000464 0.000000197 28 6 0.000000588 0.000000587 0.000000214 29 6 0.000000543 0.000000537 0.000000215 30 6 0.000000371 0.000000313 0.000000054 31 6 0.000000247 0.000000139 0.000000023 32 1 -0.000000560 0.000000450 0.000000877 33 1 -0.000000285 0.000000254 0.000000483 34 1 0.000000077 0.000000110 0.000000038 35 1 0.000000135 -0.000000205 -0.000000370 36 1 -0.000000309 -0.000000793 -0.000000616 37 1 -0.000000506 -0.000000683 -0.000000388 38 1 -0.000000573 -0.000000599 -0.000000212 39 1 0.000000038 0.000000093 0.000000092 40 1 0.000000092 -0.000000008 -0.000000063 41 1 0.000000426 0.000000519 0.000000244 42 1 0.000000640 0.000000650 0.000000238 43 1 0.000000354 0.000000237 -0.000000001 44 1 -0.000000266 -0.000000095 0.000000049 45 1 -0.000000303 -0.000000153 0.000000055 46 1 0.000000536 0.000000082 -0.000000327 47 1 0.000000531 -0.000000202 -0.000000583 48 1 0.000000617 0.000000085 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000877 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000050 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 26 DE= 2.14D-11 DEPred=-2.75D-12 R=-7.78D+00 Trust test=-7.78D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00237 0.00297 0.00312 0.00427 0.00788 Eigenvalues --- 0.00999 0.01121 0.01400 0.01571 0.01651 Eigenvalues --- 0.01819 0.01910 0.01992 0.02116 0.02127 Eigenvalues --- 0.02176 0.02186 0.02217 0.02220 0.02231 Eigenvalues --- 0.02233 0.02239 0.02248 0.02263 0.02267 Eigenvalues --- 0.02275 0.02281 0.02296 0.02303 0.02325 Eigenvalues --- 0.02432 0.02509 0.02551 0.03211 0.03390 Eigenvalues --- 0.04345 0.04755 0.04969 0.05112 0.05427 Eigenvalues --- 0.05546 0.05619 0.05965 0.06548 0.06789 Eigenvalues --- 0.07249 0.08240 0.08958 0.09529 0.12654 Eigenvalues --- 0.15370 0.15768 0.15883 0.15973 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16006 Eigenvalues --- 0.16013 0.16050 0.16365 0.17204 0.17484 Eigenvalues --- 0.19090 0.19405 0.20833 0.22028 0.22323 Eigenvalues --- 0.22736 0.22952 0.23351 0.23568 0.23695 Eigenvalues --- 0.24045 0.24517 0.24829 0.24941 0.24993 Eigenvalues --- 0.25004 0.25265 0.25440 0.25869 0.26876 Eigenvalues --- 0.27832 0.28855 0.29502 0.30227 0.30825 Eigenvalues --- 0.32640 0.33717 0.34171 0.34552 0.34698 Eigenvalues --- 0.34736 0.34939 0.34997 0.35056 0.35473 Eigenvalues --- 0.35533 0.35564 0.35584 0.35595 0.35669 Eigenvalues --- 0.35816 0.35925 0.36069 0.36243 0.37170 Eigenvalues --- 0.39033 0.39267 0.40275 0.42343 0.42804 Eigenvalues --- 0.43418 0.44081 0.46088 0.46227 0.46783 Eigenvalues --- 0.47086 0.47184 0.47279 0.47787 0.48061 Eigenvalues --- 0.48486 0.48880 0.49931 0.51621 0.52337 Eigenvalues --- 0.53087 0.53904 0.55503 0.57643 0.60181 Eigenvalues --- 0.65629 0.67124 1.30197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.94939161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.36536374D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 -0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.100794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972947 7.928191 6.664825 2 9 0 -2.016160 10.804513 2.820277 3 9 0 2.344736 9.414254 -0.075978 4 8 0 1.087826 8.427461 4.442845 5 7 0 1.127858 11.183911 5.098881 6 7 0 2.113229 10.903739 5.981237 7 7 0 2.743695 12.571479 4.596214 8 7 0 -0.486053 7.382787 6.488516 9 7 0 3.760042 4.253341 12.002161 10 6 0 3.054920 11.759017 5.639468 11 6 0 1.526697 12.177240 4.283554 12 6 0 -0.105716 10.428679 5.104401 13 6 0 -0.056825 9.192868 4.166626 14 6 0 -1.345884 8.330512 4.365773 15 6 0 -1.351010 7.105463 3.440782 16 6 0 -1.469451 7.876104 5.796960 17 6 0 -2.189797 7.236953 8.030564 18 6 0 -0.870082 7.019967 7.764917 19 6 0 2.981402 4.724923 11.288184 20 6 0 0.124260 6.439268 8.684707 21 6 0 -0.111558 6.383595 10.062088 22 6 0 0.818907 5.820997 10.917637 23 6 0 2.013442 5.308000 10.404201 24 6 0 2.263974 5.367275 9.031239 25 6 0 1.324865 5.929058 8.182995 26 6 0 0.055933 9.654897 2.717219 27 6 0 1.166445 9.314385 1.949499 28 6 0 1.262916 9.758397 0.642234 29 6 0 0.289386 10.541655 0.048769 30 6 0 -0.823594 10.889388 0.803628 31 6 0 -0.916901 10.443665 2.108424 32 1 0 3.998562 11.804284 6.164324 33 1 0 0.904290 12.576078 3.495526 34 1 0 0.953508 8.014709 5.316061 35 1 0 -2.208346 8.957919 4.130491 36 1 0 -2.739659 7.013053 8.931708 37 1 0 -1.023456 6.799400 10.475489 38 1 0 0.630588 5.783645 11.984241 39 1 0 3.191682 4.971075 8.635000 40 1 0 1.514417 5.970954 7.117698 41 1 0 1.950169 8.707157 2.381128 42 1 0 0.405464 10.868408 -0.977340 43 1 0 -1.620074 11.500003 0.395503 44 1 0 -0.926504 11.086826 4.818677 45 1 0 -0.258430 10.105027 6.133491 46 1 0 -0.459430 6.501157 3.614680 47 1 0 -2.233418 6.489512 3.626970 48 1 0 -1.363278 7.411820 2.393471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895837 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655785 4.232946 4.793052 0.000000 5 N 5.465208 3.901388 5.602825 2.833725 0.000000 6 N 5.932146 5.201285 6.241956 3.090316 1.352036 7 N 7.649788 5.378879 5.653018 4.465233 2.188366 8 N 2.552095 5.244560 7.431878 2.784458 4.357102 9 N 9.344774 12.672385 13.210585 9.039208 10.129979 10 C 7.215384 5.880031 6.218408 4.049769 2.082438 11 C 6.631114 4.071535 5.225782 3.778733 1.345561 12 C 4.111980 3.001378 5.819802 2.422203 1.446413 13 C 4.042792 2.872116 4.880184 1.404411 2.497364 14 C 2.845142 2.993077 5.875740 2.436859 3.846912 15 C 3.701623 3.809255 5.599701 2.949531 5.052507 16 C 1.736779 4.211307 7.169751 2.945723 4.263205 17 C 1.719412 6.317019 9.540370 5.003183 5.931280 18 C 2.541084 6.331330 8.806094 4.104948 5.332724 19 C 8.190888 11.560385 12.310132 8.009563 9.135734 20 C 3.986164 7.617631 9.514760 4.782757 6.031335 21 C 4.702629 8.695738 10.862719 6.098508 7.015170 22 C 6.074934 9.921707 11.666157 6.984905 7.919231 23 C 6.761095 10.196335 11.260783 6.791580 7.965991 24 C 6.291545 9.298341 9.966241 5.639275 7.112486 25 C 4.977204 7.980680 9.022048 4.504101 6.096232 26 C 5.266804 2.371879 3.619182 2.355671 3.026421 27 C 6.425761 3.620458 2.345400 2.647563 3.662680 28 C 7.587081 4.073153 1.343353 4.030719 4.681029 29 C 7.825932 3.614677 2.347564 4.941177 5.159376 30 C 6.909561 2.344417 3.603893 4.791504 4.726956 31 C 5.596045 1.358424 4.058273 3.678795 3.697545 32 H 7.992279 6.954068 6.883949 4.778996 3.124255 33 H 6.832297 3.481872 4.982736 4.259357 2.135149 34 H 4.152553 4.778166 5.741805 0.975147 3.181416 35 H 2.840388 2.272335 6.215559 3.353163 4.125904 36 H 2.455740 7.228292 10.618627 6.066307 6.858885 37 H 4.426719 8.696474 11.380494 6.595520 7.263608 38 H 6.773531 10.779268 12.710960 8.004466 8.764606 39 H 7.115389 9.744825 9.815309 5.826403 7.440620 40 H 4.916534 7.368589 8.018399 3.656672 5.603568 41 H 6.572208 4.508162 2.587091 2.252231 3.767849 42 H 8.857835 4.504470 2.586077 5.983498 6.127142 43 H 7.341152 2.553453 4.504704 5.757969 5.456447 44 H 4.192036 2.293611 6.120143 3.357229 2.075655 45 H 3.519876 3.815270 6.768393 2.735857 2.038677 46 H 4.202092 4.644713 5.474527 2.605860 5.162415 47 H 3.441695 4.395133 6.574605 3.930899 5.958363 48 H 4.593707 3.481205 4.884392 3.352518 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405758 6.398015 0.000000 9 N 9.120927 11.183579 7.630402 0.000000 10 C 1.317228 1.358431 5.693045 9.864899 0.000000 11 C 2.201806 1.316914 5.647991 11.285074 2.085396 12 C 2.432742 3.601248 3.367178 10.032844 3.470694 13 C 3.305907 4.409361 2.975197 10.018134 4.293873 14 C 4.603985 5.896063 2.478615 10.050285 5.722239 15 C 5.734262 6.926685 3.180211 10.370857 6.775102 16 C 4.694265 6.421755 1.299494 8.886874 5.964206 17 C 6.013409 8.036869 2.302591 7.750877 7.326218 18 C 5.212038 7.342979 1.381418 6.859046 6.510128 19 C 8.191165 10.315397 6.490324 1.156906 9.021745 20 C 5.585360 7.821843 2.466975 5.385414 6.794261 21 C 6.483419 8.736026 3.729484 4.826090 7.647308 22 C 7.202609 9.446386 4.874343 3.504855 8.253418 23 C 7.133363 9.328671 5.087711 2.591600 8.087211 24 C 6.322790 8.473496 4.253278 3.507912 7.279016 25 C 5.496972 7.681134 2.874719 4.829508 6.591740 26 C 4.055352 4.388751 4.436092 11.362543 4.686233 27 C 4.435917 4.483467 5.202355 11.549759 4.812321 28 C 5.526282 5.073469 6.548391 12.868148 5.673280 29 C 6.217047 5.551853 7.214575 13.945319 6.355003 30 C 5.952543 5.471626 6.687910 13.800507 6.259750 31 C 4.938829 4.910871 5.360952 12.572984 5.474832 32 H 2.097375 2.149941 6.306069 9.547459 1.080732 33 H 3.230636 2.143582 6.153155 12.238714 3.144724 34 H 3.183380 4.948444 1.961202 8.168749 4.305853 35 H 5.087975 6.147961 3.317773 10.941568 6.150214 36 H 6.884275 8.930833 3.344343 7.699987 8.181697 37 H 6.847093 9.059481 4.065107 5.629831 8.038535 38 H 8.028053 10.252943 5.831564 3.483623 9.046469 39 H 6.588021 8.618504 4.893820 3.489406 7.420786 40 H 5.097302 7.171885 2.528048 5.643669 6.169278 41 H 4.220467 4.524297 4.955781 10.755296 4.599032 42 H 7.165159 6.279513 8.287543 14.949239 7.182962 43 H 6.744887 6.151139 7.440583 14.702866 7.030065 44 H 3.259607 3.965355 4.086840 10.966434 4.120349 45 H 2.507167 4.178440 2.754713 9.210409 3.736045 46 H 5.621556 6.933414 3.006146 9.654349 6.640446 47 H 6.627316 7.918422 3.469823 10.538778 7.732035 48 H 6.095217 6.952797 4.188050 11.338048 6.996792 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380487 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891892 3.919458 2.561059 1.535051 0.000000 16 C 5.455921 2.975743 2.527324 1.506669 2.481832 17 C 7.229029 4.805511 4.827545 3.916472 4.667650 18 C 6.667976 4.391117 4.281422 3.673975 4.351637 19 C 10.330443 8.961155 8.939236 8.924431 9.274616 20 C 7.366227 5.365340 5.294163 4.938757 5.488077 21 C 8.345158 6.398546 6.530810 6.145084 6.774883 22 C 9.214871 7.475250 7.596878 7.342405 7.890612 23 C 9.213344 7.668119 7.634497 7.542100 7.939749 24 C 8.334250 6.830321 6.609518 6.601396 6.880598 25 C 7.367914 5.636567 5.356560 5.241285 5.570711 26 C 3.313422 2.514659 1.525440 2.537088 3.000441 27 C 3.711271 3.579588 2.535116 3.621903 3.666175 28 C 4.379451 4.715227 3.805638 4.765442 4.658598 29 C 4.705261 5.072306 4.346934 5.118572 5.099418 30 C 4.392302 4.384547 3.843940 4.416957 4.642288 31 C 3.702384 3.103889 2.557425 3.121709 3.620389 32 H 3.128339 4.456548 5.220771 6.623064 7.623288 33 H 1.080487 2.867040 3.580535 4.883180 5.917517 34 H 4.326810 2.644618 1.931329 2.507984 3.107122 35 H 4.933357 2.744575 2.164613 1.092171 2.154604 36 H 8.153279 5.766492 5.886866 4.952380 5.664553 37 H 8.588626 6.546945 6.816510 6.306893 7.048977 38 H 10.048962 8.333707 8.556309 8.272486 8.869308 39 H 8.581146 7.288579 6.952891 7.078250 7.222988 40 H 6.822794 5.152622 4.643098 4.617568 4.797656 41 H 3.979953 3.821847 2.729825 3.865830 3.819172 42 H 5.535992 6.119007 5.429691 6.169035 6.063395 43 H 5.047549 5.061101 4.689136 5.087622 5.353326 44 H 2.737436 1.090178 2.183709 2.824582 4.234389 45 H 3.301972 1.089541 2.177438 2.730620 4.176338 46 H 6.050621 4.215426 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173207 1.092111 48 H 5.885032 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718345 3.028925 2.501465 3.717648 1.398531 22 C 5.973390 4.403682 3.772248 2.452564 2.418836 23 C 6.320789 5.198291 4.267478 1.434696 2.793821 24 C 5.540149 4.932861 3.762615 2.453798 2.418187 25 C 4.158408 3.753221 2.486497 3.719713 1.397670 26 C 3.869846 6.254710 5.768848 10.311375 6.779075 27 C 4.880528 7.249789 6.575019 10.562589 7.396991 28 C 6.130257 8.536178 7.923464 11.900644 8.774653 29 C 6.575741 8.987572 8.560700 12.938539 9.562232 30 C 5.867740 8.211906 7.964554 12.743805 9.100187 31 C 4.528021 6.853832 6.612096 11.496468 7.769602 32 H 6.742753 7.914490 7.011083 8.798063 7.081380 33 H 5.746390 7.658081 7.228172 11.255246 8.074435 34 H 2.474107 4.225375 3.211213 7.113459 3.810176 35 H 2.119766 4.262938 4.330781 9.802262 5.703117 36 H 3.490692 1.079139 2.203807 6.596898 2.931257 37 H 4.821498 2.743986 2.723853 4.582883 2.157278 38 H 6.860831 5.069342 4.645772 2.670527 3.401931 39 H 6.182218 5.870251 4.631730 2.672863 3.401049 40 H 3.778548 4.019612 2.684243 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811080 6.943513 42 H 7.639393 10.053119 9.636627 13.957828 10.632569 43 H 6.506233 8.763124 8.656874 13.628126 9.867353 44 H 3.400082 5.170459 5.022235 9.879274 6.135967 45 H 2.558891 3.943971 3.543058 8.124832 4.482515 46 H 2.770012 4.799541 4.202650 8.595174 5.103891 47 H 2.686102 4.466790 4.388926 9.434105 5.580491 48 H 3.436651 5.700047 5.408255 10.257271 6.537452 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783153 2.406992 1.384574 0.000000 26 C 8.042175 9.084480 9.045277 7.945187 6.735486 27 C 8.719915 9.630786 9.394174 8.181399 7.095210 28 C 10.100105 11.012909 10.754781 9.521527 8.457585 29 C 10.849736 11.861589 11.730238 10.552629 9.408182 30 C 10.321253 11.431517 11.461748 10.378844 9.147448 31 C 8.966243 10.098729 10.187339 9.154948 7.893516 32 H 7.840250 8.276709 8.007432 7.256934 6.763281 33 H 9.082871 10.036242 10.088854 9.190196 8.144454 34 H 5.130270 6.017320 5.859940 4.746449 3.564709 35 H 6.797611 8.066592 8.396717 7.543985 6.170930 36 H 2.929316 4.245975 5.259982 5.268286 4.272701 37 H 1.084137 2.132386 3.384096 3.865752 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865974 3.389636 2.141938 1.082839 41 H 8.285337 9.081941 8.713665 7.448306 6.463009 42 H 11.926854 12.928178 12.768837 11.571006 10.447689 43 H 11.040658 12.203075 12.317361 11.281494 10.017640 44 H 7.090689 8.244557 8.557814 7.787046 6.556665 45 H 5.413363 6.511652 6.812623 6.099652 4.913858 46 H 6.457857 7.445129 7.323682 6.167798 4.937662 47 H 6.776744 7.932051 8.084717 7.119837 5.807999 48 H 7.837841 8.941703 8.944277 7.835630 6.553113 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660982 5.655549 6.493296 7.263073 7.268238 33 H 3.139868 3.619056 4.026067 4.049335 3.616189 34 H 3.201537 3.615002 4.998084 5.879701 5.637724 35 H 2.758637 4.033982 4.985816 5.040569 4.088536 36 H 7.308526 8.324964 9.605879 10.026602 9.206681 37 H 8.337248 9.154961 10.520269 11.155470 10.502992 38 H 10.059548 10.651258 12.034933 12.853426 12.376969 39 H 8.172590 8.225682 9.514352 10.638517 10.605624 40 H 5.921388 6.165217 7.505972 8.506573 8.338152 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969151 4.899077 4.952537 4.021217 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319204 3.651103 4.734081 5.440779 5.224099 47 H 4.011040 4.727884 5.640799 5.965562 5.414589 48 H 2.674018 3.196305 3.933211 4.245562 3.861650 31 32 33 34 35 31 C 0.000000 32 H 6.516393 0.000000 33 H 3.128574 4.158445 0.000000 34 H 4.437025 4.934854 4.911503 0.000000 35 H 2.822060 7.124885 4.814848 3.506073 0.000000 36 H 7.851672 8.718826 8.589394 5.264570 5.207349 37 H 9.126872 8.297931 9.263158 5.657301 6.806040 38 H 11.029155 9.025673 10.875217 7.038930 8.934034 39 H 9.456526 7.310816 9.459515 5.028765 8.083677 40 H 7.142079 6.411524 7.557782 2.781628 5.630661 41 H 3.363022 5.301007 4.159843 3.175948 4.518451 42 H 3.383933 8.049197 4.813678 6.931872 6.047471 43 H 2.131760 8.058594 4.140107 6.556103 4.556138 44 H 2.785537 5.155752 2.705625 3.635896 2.578559 45 H 4.092606 4.583711 3.796956 2.550768 3.021596 46 H 4.245169 7.382245 6.227247 2.679913 3.059485 47 H 4.435598 8.574529 6.848999 3.916089 2.519365 48 H 3.077757 7.890653 5.746822 3.777897 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318245 0.000000 38 H 4.710410 2.458445 0.000000 39 H 6.280009 4.949501 4.293819 0.000000 40 H 4.740651 4.289741 4.949694 2.472888 0.000000 41 H 8.232531 8.831798 10.124623 7.389896 5.487421 42 H 11.088048 12.237889 13.925088 11.616308 9.525990 43 H 9.708398 11.138121 13.116443 11.561539 9.251126 44 H 6.066315 7.098657 9.049506 8.302179 6.116841 45 H 4.852506 5.510479 7.327753 6.672202 4.604586 46 H 5.807949 6.890412 8.470685 6.393385 4.055654 47 H 5.354496 6.961484 8.862548 7.537753 5.147850 48 H 6.693429 8.112309 9.930223 8.103183 5.716254 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458667 5.951106 4.496245 0.000000 45 H 4.572984 7.182439 6.060078 1.771719 0.000000 46 H 3.492028 6.395903 6.057942 4.764045 4.401442 47 H 4.896170 6.880269 5.993630 4.925798 4.822363 48 H 3.557666 5.141869 4.557528 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724177 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5212758646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000053 -0.000015 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3154. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2954 2794. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2414 594. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000101 -0.000000518 -0.000000541 2 9 -0.000000046 -0.000000075 -0.000000142 3 9 0.000000610 0.000000890 0.000000480 4 8 0.000000100 0.000000304 0.000000053 5 7 -0.000000474 -0.000000007 0.000000239 6 7 -0.000000290 0.000000148 0.000000546 7 7 -0.000000777 0.000000346 0.000000823 8 7 0.000000117 -0.000000435 -0.000000396 9 7 -0.000000340 -0.000000311 0.000000124 10 6 -0.000000359 0.000000489 0.000000738 11 6 -0.000000001 0.000000577 0.000000451 12 6 -0.000000315 -0.000000015 0.000000169 13 6 0.000000318 0.000000010 0.000000134 14 6 0.000000067 -0.000000324 -0.000000247 15 6 0.000000540 -0.000000063 -0.000000443 16 6 -0.000000284 -0.000000038 -0.000000419 17 6 -0.000000269 -0.000000382 -0.000000450 18 6 -0.000000225 -0.000000458 -0.000000271 19 6 -0.000000669 0.000000119 -0.000000265 20 6 -0.000000152 -0.000000317 -0.000000275 21 6 -0.000000339 -0.000000537 -0.000000067 22 6 -0.000000262 -0.000000601 -0.000000278 23 6 -0.000000206 -0.000000357 0.000000006 24 6 -0.000000101 -0.000000091 0.000000250 25 6 0.000000166 -0.000000184 -0.000000099 26 6 0.000000249 0.000000234 0.000000086 27 6 0.000000408 0.000000535 0.000000215 28 6 0.000000725 0.000000586 0.000000130 29 6 0.000000421 0.000000503 0.000000257 30 6 0.000000349 0.000000265 0.000000013 31 6 0.000000342 0.000000160 -0.000000076 32 1 -0.000000600 0.000000453 0.000000896 33 1 -0.000000286 0.000000190 0.000000523 34 1 0.000000100 0.000000121 0.000000035 35 1 0.000000146 -0.000000280 -0.000000315 36 1 -0.000000300 -0.000000775 -0.000000608 37 1 -0.000000547 -0.000000697 -0.000000386 38 1 -0.000000628 -0.000000629 -0.000000301 39 1 -0.000000024 0.000000111 0.000000066 40 1 0.000000109 0.000000034 -0.000000113 41 1 0.000000479 0.000000564 0.000000317 42 1 0.000000644 0.000000629 0.000000246 43 1 0.000000329 0.000000183 -0.000000006 44 1 -0.000000224 -0.000000139 0.000000071 45 1 -0.000000357 -0.000000144 0.000000096 46 1 0.000000561 0.000000060 -0.000000330 47 1 0.000000576 -0.000000175 -0.000000591 48 1 0.000000621 0.000000042 -0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000896 RMS 0.000000381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000107 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 27 DE= -5.78D-11 DEPred=-2.10D-11 R= 2.75D+00 Trust test= 2.75D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00112 0.00288 0.00308 0.00556 0.00787 Eigenvalues --- 0.01052 0.01153 0.01393 0.01549 0.01657 Eigenvalues --- 0.01821 0.01943 0.02051 0.02123 0.02139 Eigenvalues --- 0.02178 0.02186 0.02217 0.02222 0.02231 Eigenvalues --- 0.02238 0.02245 0.02248 0.02264 0.02271 Eigenvalues --- 0.02274 0.02290 0.02298 0.02310 0.02327 Eigenvalues --- 0.02508 0.02541 0.02695 0.03212 0.03395 Eigenvalues --- 0.04351 0.04799 0.04976 0.05127 0.05446 Eigenvalues --- 0.05554 0.05626 0.05980 0.06579 0.06880 Eigenvalues --- 0.07263 0.08248 0.08962 0.09542 0.12699 Eigenvalues --- 0.15423 0.15771 0.15890 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16013 Eigenvalues --- 0.16027 0.16075 0.16415 0.17142 0.17464 Eigenvalues --- 0.19232 0.19384 0.20811 0.22030 0.22336 Eigenvalues --- 0.22707 0.22958 0.23465 0.23549 0.23771 Eigenvalues --- 0.24066 0.24537 0.24885 0.24969 0.24995 Eigenvalues --- 0.25046 0.25314 0.25484 0.25870 0.26800 Eigenvalues --- 0.28035 0.28885 0.29520 0.30314 0.30842 Eigenvalues --- 0.32621 0.33742 0.34193 0.34559 0.34713 Eigenvalues --- 0.34746 0.34942 0.35046 0.35092 0.35472 Eigenvalues --- 0.35533 0.35566 0.35592 0.35612 0.35673 Eigenvalues --- 0.35824 0.35956 0.36071 0.36257 0.37252 Eigenvalues --- 0.38983 0.39412 0.40587 0.42432 0.42800 Eigenvalues --- 0.43418 0.44039 0.46086 0.46230 0.46830 Eigenvalues --- 0.47073 0.47179 0.47296 0.47868 0.48165 Eigenvalues --- 0.48522 0.48976 0.49986 0.51717 0.52321 Eigenvalues --- 0.53084 0.53964 0.55462 0.57738 0.60210 Eigenvalues --- 0.65967 0.67793 1.30375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.60958027D-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: 0.30673 0.69327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 -0.00000 0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96172 -0.00000 -0.00000 0.00000 -0.00000 1.96172 A9 2.00845 -0.00000 -0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 -0.00000 0.00000 -0.00000 1.92950 A13 2.14561 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 0.00000 1.96770 A16 1.90274 -0.00000 -0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 -0.00000 -0.00000 0.00000 -0.00000 1.92414 A19 1.91619 -0.00000 -0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 -0.00000 0.00000 -0.00000 1.89795 A21 1.91854 0.00000 0.00000 -0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 0.00000 -0.00000 1.86680 A24 1.91367 -0.00000 -0.00000 0.00000 -0.00000 1.91367 A25 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A26 1.92729 -0.00000 0.00000 -0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 -0.00000 0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 -0.00000 0.00000 1.88257 A30 1.90861 -0.00000 0.00000 -0.00000 0.00000 1.90861 A31 1.90286 0.00000 0.00000 -0.00000 0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 -0.00000 0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 0.00000 -0.00000 0.00000 1.88901 A39 1.98293 0.00000 0.00000 -0.00000 0.00000 1.98293 A40 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 -0.00000 -0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 0.00000 0.00000 -0.00000 0.00000 1.92843 A43 2.11136 0.00000 -0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 -0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 -0.00000 -0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 0.00000 -0.00000 0.00000 -0.00000 2.08586 A47 2.20697 -0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 0.00000 -0.00000 0.00000 -0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 -0.00000 0.00000 2.09684 A53 2.07811 0.00000 -0.00000 0.00000 -0.00000 2.07811 A54 2.09074 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 0.000133 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.797812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972932 7.928237 6.664845 2 9 0 -2.016165 10.804497 2.820263 3 9 0 2.344751 9.414252 -0.075969 4 8 0 1.087832 8.427476 4.442855 5 7 0 1.127848 11.183933 5.098871 6 7 0 2.113223 10.903772 5.981225 7 7 0 2.743669 12.571517 4.596199 8 7 0 -0.486049 7.382787 6.488521 9 7 0 3.760022 4.253271 12.002144 10 6 0 3.054904 11.759060 5.639453 11 6 0 1.526675 12.177265 4.283541 12 6 0 -0.105720 10.428691 5.104396 13 6 0 -0.056822 9.192874 4.166629 14 6 0 -1.345877 8.330513 4.365779 15 6 0 -1.350994 7.105457 3.440797 16 6 0 -1.469445 7.876117 5.796969 17 6 0 -2.189785 7.236994 8.030583 18 6 0 -0.870076 7.019982 7.764927 19 6 0 2.981388 4.724869 11.288172 20 6 0 0.124262 6.439267 8.684712 21 6 0 -0.111554 6.383587 10.062093 22 6 0 0.818905 5.820972 10.917636 23 6 0 2.013434 5.307964 10.404194 24 6 0 2.263964 5.367247 9.031233 25 6 0 1.324861 5.929047 8.182994 26 6 0 0.055938 9.654895 2.717219 27 6 0 1.166455 9.314387 1.949505 28 6 0 1.262926 9.758391 0.642237 29 6 0 0.289391 10.541637 0.048764 30 6 0 -0.823594 10.889366 0.803617 31 6 0 -0.916901 10.443652 2.108416 32 1 0 3.998546 11.804338 6.164308 33 1 0 0.904262 12.576095 3.495514 34 1 0 0.953513 8.014720 5.316069 35 1 0 -2.208342 8.957914 4.130489 36 1 0 -2.739645 7.013110 8.931732 37 1 0 -1.023447 6.799399 10.475499 38 1 0 0.630588 5.783614 11.984240 39 1 0 3.191666 4.971039 8.634989 40 1 0 1.514411 5.970947 7.117698 41 1 0 1.950182 8.707169 2.381141 42 1 0 0.405469 10.868383 -0.977348 43 1 0 -1.620078 11.499972 0.395485 44 1 0 -0.926513 11.086830 4.818668 45 1 0 -0.258433 10.105044 6.133488 46 1 0 -0.459412 6.501156 3.614703 47 1 0 -2.233400 6.489503 3.626987 48 1 0 -1.363260 7.411805 2.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895823 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655780 4.232946 4.793052 0.000000 5 N 5.465183 3.901389 5.602820 2.833728 0.000000 6 N 5.932126 5.201286 6.241945 3.090315 1.352036 7 N 7.649763 5.378877 5.653018 4.465242 2.188366 8 N 2.552095 5.244565 7.431878 2.784462 4.357120 9 N 9.344774 12.672404 13.210584 9.039216 10.130034 10 C 7.215362 5.880031 6.218400 4.049774 2.082438 11 C 6.631086 4.071534 5.225784 3.778741 1.345561 12 C 4.111955 3.001382 5.819801 2.422203 1.446413 13 C 4.042782 2.872117 4.880184 1.404410 2.497364 14 C 2.845143 2.993075 5.875742 2.436860 3.846913 15 C 3.701639 3.809253 5.599706 2.949530 5.052507 16 C 1.736779 4.211304 7.169752 2.945723 4.263204 17 C 1.719412 6.317013 9.540369 5.003180 5.931268 18 C 2.541084 6.331332 8.806094 4.104949 5.332733 19 C 8.190888 11.560402 12.310131 8.009571 9.135785 20 C 3.986164 7.617639 9.514759 4.782760 6.031359 21 C 4.702629 8.695751 10.862720 6.098512 7.015198 22 C 6.074935 9.921723 11.666157 6.984911 7.919269 23 C 6.761095 10.196350 11.260782 6.791587 7.966036 24 C 6.291545 9.298351 9.966239 5.639282 7.112529 25 C 4.977204 7.980686 9.022046 4.504106 6.096266 26 C 5.266797 2.371879 3.619182 2.355671 3.026419 27 C 6.425758 3.620458 2.345400 2.647563 3.662676 28 C 7.587079 4.073153 1.343353 4.030718 4.681025 29 C 7.825927 3.614677 2.347564 4.941176 5.159374 30 C 6.909554 2.344417 3.603893 4.791504 4.726955 31 C 5.596036 1.358424 4.058273 3.678795 3.697544 32 H 7.992259 6.954068 6.883938 4.779001 3.124255 33 H 6.832268 3.481870 4.982745 4.259366 2.135149 34 H 4.152547 4.778167 5.741803 0.975147 3.181426 35 H 2.840386 2.272332 6.215560 3.353163 4.125904 36 H 2.455740 7.228284 10.618627 6.066303 6.858869 37 H 4.426720 8.696490 11.380496 6.595523 7.263631 38 H 6.773531 10.779287 12.710961 8.004472 8.764646 39 H 7.115389 9.744833 9.815305 5.826411 7.440667 40 H 4.916534 7.368590 8.018395 3.656677 5.603598 41 H 6.572207 4.508162 2.587091 2.252230 3.767844 42 H 8.857831 4.504470 2.586076 5.983498 6.127139 43 H 7.341143 2.553453 4.504704 5.757969 5.456447 44 H 4.192005 2.293616 6.120143 3.357229 2.075654 45 H 3.519849 3.815274 6.768392 2.735856 2.038678 46 H 4.202108 4.644713 5.474534 2.605860 5.162416 47 H 3.441721 4.395130 6.574611 3.930899 5.958364 48 H 4.593721 3.481204 4.884397 3.352516 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405780 6.398037 0.000000 9 N 9.120997 11.183658 7.630402 0.000000 10 C 1.317228 1.358431 5.693069 9.864983 0.000000 11 C 2.201806 1.316914 5.648009 11.285138 2.085397 12 C 2.432743 3.601248 3.367191 10.032881 3.470694 13 C 3.305907 4.409365 2.975203 10.018147 4.293874 14 C 4.603987 5.896065 2.478613 10.050283 5.722242 15 C 5.734263 6.926689 3.180199 10.370830 6.775105 16 C 4.694267 6.421756 1.299494 8.886874 5.964209 17 C 6.013402 8.036858 2.302590 7.750877 7.326209 18 C 5.212052 7.342991 1.381418 6.859046 6.510143 19 C 8.191230 10.315469 6.490324 1.156906 9.021822 20 C 5.585393 7.821874 2.466975 5.385414 6.794296 21 C 6.483455 8.736061 3.729486 4.826090 7.647346 22 C 7.202657 9.446435 4.874345 3.504855 8.253472 23 C 7.133420 9.328732 5.087711 2.591600 8.087277 24 C 6.322846 8.473556 4.253277 3.507911 7.279082 25 C 5.497017 7.681180 2.874717 4.829507 6.591791 26 C 4.055348 4.388752 4.436096 11.362553 4.686231 27 C 4.435908 4.483468 5.202357 11.549764 4.812316 28 C 5.526273 5.073469 6.548393 12.868151 5.673274 29 C 6.217041 5.551852 7.214576 13.945326 6.354998 30 C 5.952540 5.471624 6.687912 13.800519 6.259747 31 C 4.938827 4.910870 5.360956 12.572998 5.474830 32 H 2.097375 2.149941 6.306094 9.547557 1.080732 33 H 3.230636 2.143582 6.153170 12.238772 3.144724 34 H 3.183391 4.948461 1.961205 8.168757 4.305868 35 H 5.087977 6.147960 3.317775 10.941571 6.150216 36 H 6.884262 8.930815 3.344343 7.699988 8.181683 37 H 6.847122 9.059507 4.065111 5.629830 8.038565 38 H 8.028102 10.252994 5.831566 3.483623 9.046523 39 H 6.588082 8.618572 4.893817 3.489405 7.420860 40 H 5.097343 7.171928 2.528042 5.643668 6.169325 41 H 4.220456 4.524299 4.955783 10.755298 4.599026 42 H 7.165152 6.279511 8.287544 14.949245 7.182957 43 H 6.744885 6.151137 7.440586 14.702880 7.030063 44 H 3.259608 3.965353 4.086850 10.966470 4.120348 45 H 2.507170 4.178440 2.754730 9.210448 3.736046 46 H 5.621557 6.933422 3.006129 9.654313 6.640451 47 H 6.627317 7.918426 3.469808 10.538742 7.732038 48 H 6.095215 6.952801 4.188039 11.338020 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380490 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891896 3.919458 2.561060 1.535051 0.000000 16 C 5.455920 2.975740 2.527323 1.506669 2.481833 17 C 7.229015 4.805499 4.827539 3.916472 4.667655 18 C 6.667985 4.391122 4.281424 3.673974 4.351630 19 C 10.330501 8.961189 8.939249 8.924429 9.274591 20 C 7.366253 5.365357 5.294168 4.938756 5.488063 21 C 8.345188 6.398567 6.530818 6.145086 6.774871 22 C 9.214913 7.475277 7.596889 7.342406 7.890595 23 C 9.213393 7.668149 7.634508 7.542098 7.939727 24 C 8.334298 6.830349 6.609527 6.601391 6.880572 25 C 7.367950 5.636588 5.356566 5.241280 5.570689 26 C 3.313424 2.514658 1.525440 2.537089 3.000443 27 C 3.711274 3.579587 2.535115 3.621905 3.666180 28 C 4.379453 4.715226 3.805638 4.765443 4.658602 29 C 4.705262 5.072306 4.346934 5.118573 5.099420 30 C 4.392303 4.384549 3.843940 4.416956 4.642288 31 C 3.702384 3.103891 2.557425 3.121708 3.620390 32 H 3.128339 4.456548 5.220773 6.623068 7.623291 33 H 1.080486 2.867039 3.580539 4.883181 5.917521 34 H 4.326824 2.644623 1.931330 2.507982 3.107114 35 H 4.933355 2.744576 2.164614 1.092171 2.154604 36 H 8.153260 5.766476 5.886860 4.952380 5.664560 37 H 8.588650 6.546963 6.816519 6.306898 7.048971 38 H 10.049005 8.333735 8.556321 8.272488 8.869293 39 H 8.581200 7.288608 6.952899 7.078243 7.222959 40 H 6.822827 5.152639 4.643102 4.617560 4.797630 41 H 3.979956 3.821844 2.729824 3.865833 3.819178 42 H 5.535994 6.119008 5.429691 6.169035 6.063397 43 H 5.047550 5.061103 4.689136 5.087620 5.353325 44 H 2.737433 1.090178 2.183709 2.824580 4.234388 45 H 3.301971 1.089541 2.177438 2.730621 4.176338 46 H 6.050628 4.215426 2.777058 2.167137 1.091028 47 H 6.849807 4.714548 3.512396 2.173207 1.092111 48 H 5.885036 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718347 3.028924 2.501465 3.717648 1.398531 22 C 5.973391 4.403682 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540148 4.932863 3.762615 2.453797 2.418187 25 C 4.158406 3.753223 2.486497 3.719712 1.397670 26 C 3.869845 6.254706 5.768849 10.311385 6.779079 27 C 4.880529 7.249787 6.575020 10.562593 7.396992 28 C 6.130258 8.536176 7.923465 11.900647 8.774654 29 C 6.575740 8.987570 8.560700 12.938545 9.562233 30 C 5.867739 8.211902 7.964555 12.743815 9.100191 31 C 4.528019 6.853827 6.612097 11.496481 7.769607 32 H 6.742757 7.914483 7.011100 8.798152 7.081420 33 H 5.746388 7.658066 7.228178 11.255298 8.074456 34 H 2.474106 4.225371 3.211213 7.113468 3.810179 35 H 2.119766 4.262938 4.330782 9.802265 5.703119 36 H 3.490692 1.079139 2.203808 6.596899 2.931258 37 H 4.821502 2.743984 2.723854 4.582883 2.157278 38 H 6.860833 5.069341 4.645772 2.670527 3.401931 39 H 6.182216 5.870253 4.631730 2.672863 3.401049 40 H 3.778544 4.019614 2.684243 4.593211 2.146479 41 H 4.904322 7.156601 6.307583 9.811081 6.943513 42 H 7.639393 10.053116 9.636627 13.957833 10.632570 43 H 6.506231 8.763119 8.656875 13.628138 9.867357 44 H 3.400076 5.170443 5.022238 9.879308 6.135981 45 H 2.558888 3.943957 3.543065 8.124869 4.482535 46 H 2.770012 4.799546 4.202640 8.595140 5.103870 47 H 2.686103 4.466800 4.388919 9.434071 5.580473 48 H 3.436651 5.700052 5.408249 10.257245 6.537439 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783153 2.406991 1.384574 0.000000 26 C 8.042182 9.084489 9.045286 7.945192 6.735489 27 C 8.719919 9.630790 9.394178 8.181401 7.095210 28 C 10.100108 11.012913 10.754784 9.521527 8.457584 29 C 10.849742 11.861596 11.730243 10.552630 9.408182 30 C 10.321261 11.431527 11.461757 10.378848 9.147450 31 C 8.966253 10.098740 10.187350 9.154954 7.893520 32 H 7.840293 8.276770 8.007508 7.257009 6.763337 33 H 9.082896 10.036278 10.088898 9.190238 8.144485 34 H 5.130274 6.017326 5.859947 4.746456 3.564715 35 H 6.797618 8.066598 8.396720 7.543984 6.170928 36 H 2.929313 4.245973 5.259983 5.268289 4.272705 37 H 1.084137 2.132386 3.384096 3.865752 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141938 1.082839 41 H 8.285338 9.081942 8.713666 7.448306 6.463009 42 H 11.926859 12.928184 12.768841 11.571007 10.447688 43 H 11.040668 12.203087 12.317371 11.281500 10.017642 44 H 7.090709 8.244584 8.557843 7.787071 6.556684 45 H 5.413386 6.511682 6.812656 6.099683 4.913883 46 H 6.457838 7.445104 7.323651 6.167765 4.937633 47 H 6.776728 7.932028 8.084687 7.119804 5.807971 48 H 7.837830 8.941687 8.944255 7.835604 6.553090 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660979 5.655542 6.493287 7.263066 7.268234 33 H 3.139873 3.619065 4.026076 4.049342 3.616193 34 H 3.201536 3.615001 4.998082 5.879700 5.637723 35 H 2.758637 4.033983 4.985816 5.040568 4.088534 36 H 7.308521 8.324962 9.605877 10.026599 9.206675 37 H 8.337256 9.154966 10.520275 11.155478 10.503003 38 H 10.059559 10.651264 12.034938 12.853435 12.376982 39 H 8.172595 8.225683 9.514351 10.638516 10.605626 40 H 5.921388 6.165216 7.505969 8.506569 8.338149 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726120 3.969151 4.899078 4.952539 4.021221 45 H 3.460110 4.490118 5.708638 6.124916 5.416835 46 H 3.319207 3.651109 4.734087 5.440783 5.224100 47 H 4.011042 4.727888 5.640803 5.965563 5.414589 48 H 2.674020 3.196309 3.933215 4.245564 3.861651 31 32 33 34 35 31 C 0.000000 32 H 6.516391 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934869 4.911516 0.000000 35 H 2.822059 7.124887 4.814845 3.506072 0.000000 36 H 7.851666 8.718814 8.589373 5.264566 5.207348 37 H 9.126884 8.297964 9.263179 5.657305 6.806050 38 H 11.029169 9.025734 10.875255 7.038936 8.934042 39 H 9.456531 7.310902 9.459562 5.028773 8.083674 40 H 7.142078 6.411577 7.557809 2.781633 5.630655 41 H 3.363022 5.300999 4.159851 3.175947 4.518453 42 H 3.383933 8.049190 4.813685 6.931871 6.047471 43 H 2.131760 8.058591 4.140110 6.556103 4.556135 44 H 2.785540 5.155752 2.705621 3.635899 2.578557 45 H 4.092609 4.583713 3.796954 2.550773 3.021599 46 H 4.245170 7.382250 6.227255 2.679903 3.059485 47 H 4.435597 8.574533 6.849001 3.916082 2.519364 48 H 3.077758 7.890654 5.746827 3.777889 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318237 0.000000 38 H 4.710407 2.458444 0.000000 39 H 6.280013 4.949500 4.293819 0.000000 40 H 4.740655 4.289742 4.949694 2.472888 0.000000 41 H 8.232530 8.831800 10.124624 7.389896 5.487420 42 H 11.088045 12.237897 13.925097 11.616307 9.525985 43 H 9.708392 11.138134 13.116458 11.561543 9.251123 44 H 6.066295 7.098676 9.049535 8.302205 6.116854 45 H 4.852488 5.510498 7.327784 6.672234 4.604607 46 H 5.807956 6.890399 8.470662 6.393348 4.055622 47 H 5.354509 6.961475 8.862527 7.537716 5.147820 48 H 6.693436 8.112305 9.930209 8.103153 5.716228 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951109 4.496250 0.000000 45 H 4.572980 7.182440 6.060081 1.771719 0.000000 46 H 3.492036 6.395907 6.057943 4.764044 4.401441 47 H 4.896176 6.880270 5.993627 4.925796 4.822363 48 H 3.557670 5.141871 4.557528 4.424712 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308884 0.0724174 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5205247762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000038 0.000010 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2785. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3325 1986. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2614 2496. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000172 -0.000000635 -0.000000576 2 9 0.000000102 -0.000000073 -0.000000135 3 9 0.000000692 0.000000831 0.000000393 4 8 0.000000143 0.000000224 0.000000091 5 7 -0.000000214 -0.000000051 0.000000545 6 7 -0.000000626 0.000000406 0.000000347 7 7 -0.000000246 0.000000498 0.000000817 8 7 0.000000006 -0.000000182 -0.000000091 9 7 -0.000000353 -0.000000130 0.000000118 10 6 -0.000000490 0.000000249 0.000000708 11 6 -0.000000460 0.000000205 0.000000612 12 6 -0.000000123 0.000000084 0.000000173 13 6 0.000000110 0.000000079 -0.000000036 14 6 0.000000186 -0.000000116 -0.000000307 15 6 0.000000525 -0.000000046 -0.000000392 16 6 0.000000114 -0.000000321 -0.000000281 17 6 -0.000000164 -0.000000682 -0.000000505 18 6 -0.000000071 -0.000000359 -0.000000476 19 6 -0.000000365 -0.000000213 0.000000002 20 6 -0.000000215 -0.000000358 -0.000000214 21 6 -0.000000394 -0.000000536 -0.000000338 22 6 -0.000000458 -0.000000484 -0.000000199 23 6 -0.000000260 -0.000000250 -0.000000076 24 6 -0.000000067 -0.000000049 -0.000000012 25 6 -0.000000089 -0.000000094 -0.000000095 26 6 0.000000264 0.000000224 0.000000039 27 6 0.000000382 0.000000462 0.000000208 28 6 0.000000594 0.000000575 0.000000268 29 6 0.000000528 0.000000539 0.000000198 30 6 0.000000354 0.000000311 0.000000069 31 6 0.000000200 0.000000150 0.000000043 32 1 -0.000000575 0.000000458 0.000000858 33 1 -0.000000331 0.000000309 0.000000400 34 1 0.000000078 0.000000083 0.000000077 35 1 0.000000140 -0.000000219 -0.000000355 36 1 -0.000000320 -0.000000798 -0.000000622 37 1 -0.000000519 -0.000000722 -0.000000382 38 1 -0.000000599 -0.000000623 -0.000000224 39 1 0.000000032 0.000000130 0.000000091 40 1 0.000000117 0.000000023 -0.000000055 41 1 0.000000429 0.000000522 0.000000250 42 1 0.000000643 0.000000654 0.000000226 43 1 0.000000349 0.000000239 -0.000000002 44 1 -0.000000289 -0.000000115 0.000000056 45 1 -0.000000326 -0.000000156 0.000000046 46 1 0.000000560 0.000000067 -0.000000321 47 1 0.000000558 -0.000000184 -0.000000585 48 1 0.000000618 0.000000074 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000069 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 28 DE= 1.82D-11 DEPred=-4.80D-11 R=-3.79D-01 Trust test=-3.79D-01 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00257 0.00309 0.00360 0.00788 Eigenvalues --- 0.01006 0.01128 0.01382 0.01560 0.01648 Eigenvalues --- 0.01823 0.01931 0.01996 0.02121 0.02133 Eigenvalues --- 0.02177 0.02186 0.02217 0.02226 0.02230 Eigenvalues --- 0.02238 0.02241 0.02248 0.02264 0.02269 Eigenvalues --- 0.02275 0.02279 0.02297 0.02303 0.02325 Eigenvalues --- 0.02504 0.02510 0.02567 0.03211 0.03408 Eigenvalues --- 0.04327 0.04749 0.05030 0.05100 0.05420 Eigenvalues --- 0.05574 0.05625 0.05963 0.06557 0.06777 Eigenvalues --- 0.07334 0.08239 0.08972 0.09511 0.12658 Eigenvalues --- 0.15482 0.15791 0.15895 0.15951 0.15999 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16007 Eigenvalues --- 0.16013 0.16051 0.16420 0.17391 0.17487 Eigenvalues --- 0.19048 0.19506 0.20923 0.22030 0.22312 Eigenvalues --- 0.22854 0.22938 0.23308 0.23576 0.23706 Eigenvalues --- 0.24050 0.24557 0.24855 0.24974 0.24992 Eigenvalues --- 0.25039 0.25322 0.25462 0.25870 0.26919 Eigenvalues --- 0.27777 0.28880 0.29509 0.30198 0.30831 Eigenvalues --- 0.32626 0.33660 0.34186 0.34545 0.34700 Eigenvalues --- 0.34727 0.34883 0.34972 0.35057 0.35472 Eigenvalues --- 0.35533 0.35567 0.35581 0.35594 0.35667 Eigenvalues --- 0.35830 0.35901 0.36067 0.36226 0.37137 Eigenvalues --- 0.38974 0.39241 0.40253 0.42316 0.42804 Eigenvalues --- 0.43405 0.44087 0.46062 0.46145 0.46795 Eigenvalues --- 0.47079 0.47194 0.47278 0.47731 0.48072 Eigenvalues --- 0.48482 0.48858 0.49905 0.51621 0.52347 Eigenvalues --- 0.53097 0.53929 0.55550 0.58066 0.60352 Eigenvalues --- 0.65850 0.67405 1.30206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.09821473D-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: 0.55006 0.44994 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 -0.00000 0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 -0.00000 0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 -0.00000 0.00000 0.00000 2.10700 A5 2.26603 0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 0.00000 -0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 0.00000 -0.00000 1.78750 A8 1.96172 -0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 -0.00000 0.00000 -0.00000 0.00000 2.00845 A10 2.12399 0.00000 -0.00000 0.00000 0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20805 -0.00000 -0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 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 0.000032 0.000004 NO Predicted change in Energy=-2.587290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972937 7.928242 6.664851 2 9 0 -2.016164 10.804502 2.820260 3 9 0 2.344745 9.414232 -0.075970 4 8 0 1.087829 8.427478 4.442858 5 7 0 1.127854 11.183934 5.098868 6 7 0 2.113227 10.903770 5.981224 7 7 0 2.743689 12.571497 4.596185 8 7 0 -0.486053 7.382798 6.488527 9 7 0 3.760028 4.253272 12.002137 10 6 0 3.054918 11.759045 5.639445 11 6 0 1.526691 12.177255 4.283531 12 6 0 -0.105718 10.428699 5.104395 13 6 0 -0.056824 9.192880 4.166631 14 6 0 -1.345882 8.330523 4.365785 15 6 0 -1.351005 7.105465 3.440805 16 6 0 -1.469448 7.876128 5.796976 17 6 0 -2.189789 7.236996 8.030586 18 6 0 -0.870079 7.019987 7.764932 19 6 0 2.981392 4.724871 11.288168 20 6 0 0.124260 6.439270 8.684715 21 6 0 -0.111580 6.383534 10.062090 22 6 0 0.818882 5.820917 10.917630 23 6 0 2.013436 5.307967 10.404193 24 6 0 2.263990 5.367307 9.031238 25 6 0 1.324884 5.929106 8.183002 26 6 0 0.055935 9.654895 2.717219 27 6 0 1.166451 9.314380 1.949506 28 6 0 1.262922 9.758378 0.642236 29 6 0 0.289388 10.541624 0.048760 30 6 0 -0.823595 10.889360 0.803612 31 6 0 -0.916902 10.443651 2.108414 32 1 0 3.998560 11.804318 6.164299 33 1 0 0.904283 12.576087 3.495500 34 1 0 0.953509 8.014726 5.316073 35 1 0 -2.208345 8.957926 4.130497 36 1 0 -2.739650 7.013109 8.931734 37 1 0 -1.023494 6.799299 10.475494 38 1 0 0.630544 5.783515 11.984229 39 1 0 3.191713 4.971143 8.634998 40 1 0 1.514454 5.971049 7.117711 41 1 0 1.950177 8.707162 2.381144 42 1 0 0.405467 10.868365 -0.977353 43 1 0 -1.620077 11.499966 0.395479 44 1 0 -0.926507 11.086841 4.818663 45 1 0 -0.258434 10.105056 6.133487 46 1 0 -0.459422 6.501163 3.614709 47 1 0 -2.233410 6.489512 3.627001 48 1 0 -1.363274 7.411810 2.393491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895831 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655782 4.232947 4.793050 0.000000 5 N 5.465192 3.901394 5.602823 2.833725 0.000000 6 N 5.932131 5.201290 6.241949 3.090313 1.352037 7 N 7.649772 5.378883 5.653009 4.465230 2.188366 8 N 2.552095 5.244567 7.431875 2.784461 4.357118 9 N 9.344776 12.672406 13.210572 9.039212 10.130031 10 C 7.215368 5.880036 6.218397 4.049765 2.082438 11 C 6.631097 4.071540 5.225778 3.778731 1.345561 12 C 4.111965 3.001384 5.819801 2.422203 1.446413 13 C 4.042786 2.872117 4.880184 1.404411 2.497364 14 C 2.845143 2.993075 5.875742 2.436860 3.846912 15 C 3.701634 3.809251 5.599704 2.949532 5.052507 16 C 1.736779 4.211308 7.169751 2.945723 4.263205 17 C 1.719411 6.317021 9.540368 5.003181 5.931277 18 C 2.541085 6.331338 8.806091 4.104949 5.332737 19 C 8.190890 11.560405 12.310121 8.009566 9.135783 20 C 3.986165 7.617644 9.514754 4.782759 6.031362 21 C 4.702629 8.695775 10.862731 6.098529 7.015241 22 C 6.074935 9.921744 11.666165 6.984924 7.919305 23 C 6.761097 10.196353 11.260773 6.791584 7.966035 24 C 6.291548 9.298337 9.966212 5.639259 7.112489 25 C 4.977207 7.980670 9.022020 4.504080 6.096222 26 C 5.266801 2.371879 3.619182 2.355670 3.026421 27 C 6.425759 3.620458 2.345400 2.647561 3.662678 28 C 7.587080 4.073152 1.343353 4.030717 4.681028 29 C 7.825930 3.614677 2.347564 4.941176 5.159378 30 C 6.909559 2.344417 3.603893 4.791504 4.726960 31 C 5.596042 1.358424 4.058273 3.678794 3.697549 32 H 7.992264 6.954073 6.883936 4.778992 3.124255 33 H 6.832282 3.481877 4.982736 4.259357 2.135149 34 H 4.152548 4.778169 5.741802 0.975147 3.181423 35 H 2.840387 2.272333 6.215562 3.353164 4.125904 36 H 2.455738 7.228292 10.618625 6.066304 6.858880 37 H 4.426719 8.696532 11.380524 6.595556 7.263707 38 H 6.773530 10.779318 12.710979 8.004494 8.764704 39 H 7.115393 9.744806 9.815262 5.826373 7.440598 40 H 4.916540 7.368556 8.018350 3.656623 5.603513 41 H 6.572207 4.508162 2.587092 2.252228 3.767843 42 H 8.857834 4.504469 2.586076 5.983497 6.127145 43 H 7.341148 2.553452 4.504704 5.757969 5.456452 44 H 4.192020 2.293618 6.120142 3.357229 2.075655 45 H 3.519857 3.815274 6.768393 2.735858 2.038678 46 H 4.202103 4.644709 5.474526 2.605860 5.162414 47 H 3.441711 4.395130 6.574609 3.930899 5.958363 48 H 4.593716 3.481201 4.884398 3.352520 5.268179 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405775 6.398031 0.000000 9 N 9.120991 11.183647 7.630402 0.000000 10 C 1.317228 1.358431 5.693062 9.864972 0.000000 11 C 2.201806 1.316914 5.648005 11.285131 2.085397 12 C 2.432743 3.601247 3.367193 10.032883 3.470694 13 C 3.305906 4.409359 2.975203 10.018145 4.293870 14 C 4.603985 5.896061 2.478613 10.050282 5.722238 15 C 5.734262 6.926683 3.180199 10.370827 6.775100 16 C 4.694265 6.421754 1.299494 8.886874 5.964206 17 C 6.013407 8.036867 2.302590 7.750880 7.326216 18 C 5.212054 7.342993 1.381418 6.859046 6.510144 19 C 8.191225 10.315459 6.490324 1.156906 9.021812 20 C 5.585393 7.821873 2.466975 5.385415 6.794294 21 C 6.483500 8.736108 3.729492 4.826090 7.647393 22 C 7.202696 9.446475 4.874349 3.504855 8.253512 23 C 7.133416 9.328725 5.087711 2.591600 8.087269 24 C 6.322796 8.473499 4.253272 3.507911 7.279021 25 C 5.496962 7.681122 2.874710 4.829507 6.591729 26 C 4.055350 4.388747 4.436095 11.362549 4.686230 27 C 4.435910 4.483459 5.202355 11.549756 4.812312 28 C 5.526277 5.073463 6.548390 12.868142 5.673272 29 C 6.217047 5.551851 7.214575 13.945320 6.355001 30 C 5.952545 5.471627 6.687912 13.800515 6.259752 31 C 4.938831 4.910872 5.360956 12.572996 5.474833 32 H 2.097375 2.149941 6.306086 9.547542 1.080732 33 H 3.230637 2.143582 6.153169 12.238766 3.144724 34 H 3.183387 4.948450 1.961204 8.168754 4.305859 35 H 5.087975 6.147960 3.317774 10.941571 6.150214 36 H 6.884270 8.930828 3.344343 7.699993 8.181693 37 H 6.847202 9.059594 4.065123 5.629829 8.038651 38 H 8.028165 10.253063 5.831572 3.483624 9.046593 39 H 6.587997 8.618476 4.893810 3.489405 7.420759 40 H 5.097242 7.171822 2.528030 5.643667 6.169214 41 H 4.220456 4.524285 4.955780 10.755287 4.599018 42 H 7.165159 6.279512 8.287542 14.949238 7.182961 43 H 6.744891 6.151143 7.440586 14.702878 7.030069 44 H 3.259609 3.965355 4.086854 10.966475 4.120350 45 H 2.507171 4.178442 2.754733 9.210454 3.736048 46 H 5.621554 6.933410 3.006130 9.654311 6.640442 47 H 6.627315 7.918421 3.469806 10.538737 7.732033 48 H 6.095218 6.952797 4.188040 11.338019 6.996792 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801644 2.546742 1.563647 0.000000 15 C 5.891891 3.919458 2.561060 1.535051 0.000000 16 C 5.455920 2.975743 2.527323 1.506669 2.481832 17 C 7.229026 4.805509 4.827543 3.916472 4.667649 18 C 6.667989 4.391130 4.281426 3.673975 4.351628 19 C 10.330495 8.961191 8.939247 8.924428 9.274588 20 C 7.366254 5.365363 5.294169 4.938755 5.488060 21 C 8.345231 6.398604 6.530838 6.145092 6.774863 22 C 9.214950 7.475309 7.596905 7.342411 7.890588 23 C 9.213390 7.668153 7.634507 7.542097 7.939725 24 C 8.334251 6.830323 6.609507 6.601385 6.880576 25 C 7.367901 5.636557 5.356544 5.241273 5.570694 26 C 3.313420 2.514659 1.525440 2.537089 3.000442 27 C 3.711266 3.579587 2.535115 3.621905 3.666178 28 C 4.379448 4.715227 3.805638 4.765443 4.658600 29 C 4.705262 5.072308 4.346935 5.118572 5.099417 30 C 4.392306 4.384551 3.843941 4.416956 4.642285 31 C 3.702386 3.103892 2.557425 3.121708 3.620387 32 H 3.128339 4.456548 5.220769 6.623063 7.623286 33 H 1.080487 2.867040 3.580535 4.883180 5.917518 34 H 4.326815 2.644624 1.931330 2.507982 3.107116 35 H 4.933356 2.744575 2.164614 1.092171 2.154604 36 H 8.153273 5.766488 5.886863 4.952379 5.664553 37 H 8.588730 6.547028 6.816556 6.306911 7.048961 38 H 10.049067 8.333783 8.556347 8.272496 8.869282 39 H 8.581119 7.288561 6.952866 7.078232 7.222966 40 H 6.822736 5.152576 4.643057 4.617546 4.797644 41 H 3.979944 3.821843 2.729824 3.865833 3.819178 42 H 5.535995 6.119009 5.429691 6.169035 6.063393 43 H 5.047555 5.061105 4.689136 5.087620 5.353321 44 H 2.737435 1.090178 2.183709 2.824582 4.234388 45 H 3.301972 1.089541 2.177438 2.730620 4.176338 46 H 6.050619 4.215425 2.777056 2.167137 1.091028 47 H 6.849804 4.714548 3.512396 2.173208 1.092111 48 H 5.885033 4.246418 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607853 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718352 3.028920 2.501466 3.717648 1.398531 22 C 5.973395 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198294 4.267479 1.434696 2.793822 24 C 5.540144 4.932868 3.762616 2.453797 2.418188 25 C 4.158402 3.753230 2.486498 3.719712 1.397671 26 C 3.869846 6.254709 5.768851 10.311382 6.779079 27 C 4.880528 7.249787 6.575019 10.562586 7.396990 28 C 6.130257 8.536176 7.923463 11.900639 8.774650 29 C 6.575740 8.987572 8.560701 12.938539 9.562232 30 C 5.867740 8.211906 7.964557 12.743812 9.100192 31 C 4.528021 6.853832 6.612100 11.496479 7.769609 32 H 6.742753 7.914489 7.011099 8.798139 7.081415 33 H 5.746390 7.658079 7.228184 11.255294 8.074460 34 H 2.474105 4.225372 3.211213 7.113464 3.810178 35 H 2.119766 4.262938 4.330783 9.802264 5.703119 36 H 3.490691 1.079139 2.203808 6.596904 2.931261 37 H 4.821512 2.743975 2.723856 4.582882 2.157279 38 H 6.860838 5.069336 4.645772 2.670527 3.401931 39 H 6.182210 5.870260 4.631731 2.672863 3.401049 40 H 3.778537 4.019624 2.684244 4.593210 2.146479 41 H 4.904321 7.156599 6.307581 9.811072 6.943508 42 H 7.639393 10.053118 9.636627 13.957827 10.632569 43 H 6.506232 8.763124 8.656878 13.628136 9.867359 44 H 3.400082 5.170459 5.022249 9.879314 6.135991 45 H 2.558890 3.943969 3.543074 8.124875 4.482544 46 H 2.770012 4.799540 4.202638 8.595138 5.103868 47 H 2.686100 4.466789 4.388912 9.434066 5.580466 48 H 3.436651 5.700046 5.408247 10.257244 6.537437 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384573 0.000000 26 C 8.042200 9.084503 9.045283 7.945172 6.735467 27 C 8.719934 9.630802 9.394172 8.181376 7.095185 28 C 10.100123 11.012924 10.754777 9.521502 8.457559 29 C 10.849759 11.861609 11.730239 10.552608 9.408159 30 C 10.321281 11.431544 11.461755 10.378828 9.147430 31 C 8.966274 10.098758 10.187350 9.154936 7.893500 32 H 7.840340 8.276811 8.007497 7.256941 6.763270 33 H 9.082939 10.036315 10.088896 9.190196 8.144442 34 H 5.130290 6.017338 5.859945 4.746435 3.564689 35 H 6.797626 8.066604 8.396720 7.543978 6.170920 36 H 2.929305 4.245969 5.259988 5.268300 4.272717 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285350 9.081951 8.713658 7.448280 6.462982 42 H 11.926875 12.928197 12.768837 11.570983 10.447665 43 H 11.040688 12.203105 12.317371 11.281481 10.017624 44 H 7.090750 8.244618 8.557850 7.787049 6.556658 45 H 5.413429 6.511718 6.812664 6.099660 4.913855 46 H 6.457828 7.445095 7.323649 6.167771 4.937641 47 H 6.776708 7.932010 8.084682 7.119813 5.807982 48 H 7.837825 8.941682 8.944254 7.835607 6.553094 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660978 5.655538 6.493286 7.263069 7.268238 33 H 3.139869 3.619055 4.026068 4.049340 3.616195 34 H 3.201536 3.614999 4.998081 5.879699 5.637723 35 H 2.758638 4.033984 4.985818 5.040570 4.088537 36 H 7.308524 8.324962 9.605876 10.026601 9.206679 37 H 8.337291 9.154997 10.520305 11.155512 10.503041 38 H 10.059584 10.651285 12.034959 12.853459 12.377009 39 H 8.172560 8.225643 9.514310 10.638478 10.605592 40 H 5.921345 6.165169 7.505925 8.506527 8.338111 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899077 4.952539 4.021221 45 H 3.460110 4.490119 5.708638 6.124917 5.416835 46 H 3.319202 3.651103 4.734080 5.440775 5.224094 47 H 4.011041 4.727888 5.640801 5.965562 5.414588 48 H 2.674020 3.196311 3.933215 4.245561 3.861647 31 32 33 34 35 31 C 0.000000 32 H 6.516394 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437026 4.934859 4.911509 0.000000 35 H 2.822061 7.124884 4.814848 3.506072 0.000000 36 H 7.851671 8.718822 8.589389 5.264567 5.207348 37 H 9.126922 8.298052 9.263257 5.657335 6.806066 38 H 11.029197 9.025807 10.875315 7.038957 8.934052 39 H 9.456498 7.310789 9.459489 5.028739 8.083662 40 H 7.142039 6.411459 7.557727 2.781577 5.630641 41 H 3.363022 5.300991 4.159839 3.175945 4.518454 42 H 3.383933 8.049194 4.813684 6.931870 6.047473 43 H 2.131760 8.058597 4.140116 6.556103 4.556137 44 H 2.785540 5.155754 2.705624 3.635900 2.578558 45 H 4.092609 4.583715 3.796956 2.550775 3.021595 46 H 4.245165 7.382240 6.227246 2.679904 3.059485 47 H 4.435597 8.574526 6.849000 3.916082 2.519366 48 H 3.077756 7.890652 5.746824 3.777893 2.474229 36 37 38 39 40 36 H 0.000000 37 H 2.318211 0.000000 38 H 4.710396 2.458442 0.000000 39 H 6.280028 4.949500 4.293819 0.000000 40 H 4.740673 4.289743 4.949693 2.472886 0.000000 41 H 8.232529 8.831827 10.124642 7.389853 5.487370 42 H 11.088046 12.237931 13.925120 11.616268 9.525945 43 H 9.708397 11.138173 13.116487 11.561510 9.251087 44 H 6.066311 7.098744 9.049586 8.302163 6.116800 45 H 4.852500 5.510570 7.327836 6.672191 4.604546 46 H 5.807950 6.890387 8.470649 6.393359 4.055642 47 H 5.354496 6.961446 8.862501 7.537734 5.147849 48 H 6.693429 8.112299 9.930202 8.103158 5.716237 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951108 4.496250 0.000000 45 H 4.572981 7.182441 6.060081 1.771719 0.000000 46 H 3.492032 6.395899 6.057936 4.764044 4.401441 47 H 4.896175 6.880269 5.993626 4.925798 4.822361 48 H 3.557675 5.141868 4.557523 4.424712 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5207367867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000036 -0.000007 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1846. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1846. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2454 2210. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 0.000000015 -0.000000622 -0.000000641 2 9 0.000000092 -0.000000080 -0.000000040 3 9 0.000000597 0.000000879 0.000000489 4 8 -0.000000051 0.000000275 0.000000066 5 7 0.000000035 -0.000000112 0.000000401 6 7 -0.000000650 0.000000144 0.000000363 7 7 -0.000000585 0.000000385 0.000000634 8 7 0.000000128 -0.000000269 0.000000072 9 7 -0.000000299 -0.000000181 0.000000175 10 6 -0.000000560 0.000000400 0.000000859 11 6 -0.000000177 0.000000705 0.000000506 12 6 -0.000000442 0.000000086 0.000000327 13 6 0.000000442 -0.000000071 -0.000000168 14 6 0.000000078 -0.000000120 -0.000000306 15 6 0.000000705 -0.000000097 -0.000000450 16 6 -0.000000074 -0.000000243 -0.000000469 17 6 -0.000000148 -0.000000741 -0.000000428 18 6 -0.000000135 -0.000000349 -0.000000480 19 6 -0.000000337 -0.000000225 0.000000024 20 6 -0.000000165 -0.000000381 -0.000000205 21 6 -0.000000419 -0.000000516 -0.000000360 22 6 -0.000000404 -0.000000480 -0.000000100 23 6 -0.000000354 -0.000000194 -0.000000138 24 6 0.000000026 -0.000000145 -0.000000008 25 6 -0.000000243 -0.000000034 -0.000000067 26 6 0.000000167 0.000000272 0.000000066 27 6 0.000000271 0.000000561 0.000000223 28 6 0.000000783 0.000000535 0.000000049 29 6 0.000000468 0.000000545 0.000000341 30 6 0.000000330 0.000000317 0.000000007 31 6 0.000000310 0.000000055 0.000000052 32 1 -0.000000583 0.000000436 0.000000885 33 1 -0.000000307 0.000000148 0.000000516 34 1 0.000000018 0.000000117 0.000000109 35 1 0.000000206 -0.000000223 -0.000000381 36 1 -0.000000298 -0.000000786 -0.000000602 37 1 -0.000000510 -0.000000663 -0.000000430 38 1 -0.000000558 -0.000000612 -0.000000252 39 1 -0.000000009 0.000000107 0.000000114 40 1 0.000000072 0.000000010 -0.000000084 41 1 0.000000450 0.000000497 0.000000235 42 1 0.000000649 0.000000648 0.000000206 43 1 0.000000384 0.000000216 -0.000000024 44 1 -0.000000248 -0.000000090 0.000000054 45 1 -0.000000273 -0.000000138 0.000000058 46 1 0.000000500 0.000000075 -0.000000329 47 1 0.000000500 -0.000000183 -0.000000571 48 1 0.000000600 0.000000140 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000885 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000065 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 29 DE= -1.14D-11 DEPred=-2.59D-11 R= 4.39D-01 Trust test= 4.39D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00224 0.00281 0.00306 0.00387 0.00783 Eigenvalues --- 0.01003 0.01133 0.01382 0.01544 0.01650 Eigenvalues --- 0.01823 0.01918 0.01990 0.02121 0.02130 Eigenvalues --- 0.02177 0.02187 0.02218 0.02223 0.02230 Eigenvalues --- 0.02237 0.02239 0.02248 0.02264 0.02268 Eigenvalues --- 0.02276 0.02285 0.02295 0.02304 0.02324 Eigenvalues --- 0.02489 0.02509 0.02554 0.03210 0.03405 Eigenvalues --- 0.04321 0.04759 0.04977 0.05117 0.05430 Eigenvalues --- 0.05566 0.05630 0.05961 0.06549 0.06774 Eigenvalues --- 0.07306 0.08242 0.08933 0.09509 0.12691 Eigenvalues --- 0.15467 0.15797 0.15889 0.15970 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16014 0.16057 0.16456 0.17273 0.17487 Eigenvalues --- 0.19163 0.19468 0.20903 0.22028 0.22295 Eigenvalues --- 0.22702 0.22955 0.23342 0.23549 0.23690 Eigenvalues --- 0.24069 0.24568 0.24880 0.24982 0.24999 Eigenvalues --- 0.25042 0.25344 0.25445 0.25864 0.26674 Eigenvalues --- 0.27929 0.28904 0.29507 0.30290 0.30855 Eigenvalues --- 0.32592 0.33659 0.34199 0.34544 0.34699 Eigenvalues --- 0.34735 0.34882 0.34978 0.35047 0.35471 Eigenvalues --- 0.35533 0.35565 0.35583 0.35592 0.35665 Eigenvalues --- 0.35833 0.35924 0.36068 0.36215 0.37093 Eigenvalues --- 0.39005 0.39380 0.40279 0.42318 0.42804 Eigenvalues --- 0.43406 0.44053 0.46037 0.46106 0.46853 Eigenvalues --- 0.47088 0.47209 0.47277 0.47765 0.48089 Eigenvalues --- 0.48472 0.48858 0.49897 0.51669 0.52302 Eigenvalues --- 0.53090 0.53941 0.55511 0.58512 0.60486 Eigenvalues --- 0.65939 0.68238 1.30213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.61744253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23793696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 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0.01280 0.00000 0.00000 0.00000 0.00000 0.01280 D103 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.543784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972945 7.928204 6.664833 2 9 0 -2.016161 10.804513 2.820272 3 9 0 2.344734 9.414241 -0.075978 4 8 0 1.087825 8.427467 4.442850 5 7 0 1.127862 11.183918 5.098875 6 7 0 2.113232 10.903748 5.981232 7 7 0 2.743701 12.571480 4.596201 8 7 0 -0.486053 7.382795 6.488522 9 7 0 3.760038 4.253321 12.002154 10 6 0 3.054925 11.759023 5.639460 11 6 0 1.526703 12.177242 4.283543 12 6 0 -0.105713 10.428687 5.104399 13 6 0 -0.056825 9.192873 4.166628 14 6 0 -1.345885 8.330519 4.365779 15 6 0 -1.351013 7.105467 3.440791 16 6 0 -1.469451 7.876115 5.796967 17 6 0 -2.189796 7.236962 8.030571 18 6 0 -0.870082 7.019974 7.764922 19 6 0 2.981400 4.724908 11.288180 20 6 0 0.124260 6.439270 8.684710 21 6 0 -0.111573 6.383559 10.062088 22 6 0 0.818891 5.820955 10.917633 23 6 0 2.013441 5.307991 10.404199 24 6 0 2.263988 5.367305 9.031242 25 6 0 1.324880 5.929092 8.183000 26 6 0 0.055933 9.654896 2.717219 27 6 0 1.166445 9.314381 1.949500 28 6 0 1.262915 9.758387 0.642233 29 6 0 0.289384 10.541641 0.048765 30 6 0 -0.823596 10.889378 0.803622 31 6 0 -0.916902 10.443661 2.108421 32 1 0 3.998566 11.804291 6.164316 33 1 0 0.904297 12.576077 3.495513 34 1 0 0.953507 8.014715 5.316065 35 1 0 -2.208347 8.957926 4.130496 36 1 0 -2.739659 7.013064 8.931715 37 1 0 -1.023484 6.799337 10.475489 38 1 0 0.630559 5.783573 11.984234 39 1 0 3.191707 4.971131 8.635004 40 1 0 1.514444 5.971016 7.117707 41 1 0 1.950169 8.707156 2.381132 42 1 0 0.405462 10.868388 -0.977347 43 1 0 -1.620076 11.499990 0.395494 44 1 0 -0.926500 11.086835 4.818672 45 1 0 -0.258429 10.105040 6.133490 46 1 0 -0.459433 6.501161 3.614689 47 1 0 -2.233421 6.489517 3.626982 48 1 0 -1.363283 7.411821 2.393479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895839 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655785 4.232946 4.793052 0.000000 5 N 5.465210 3.901392 5.602825 2.833724 0.000000 6 N 5.932147 5.201288 6.241956 3.090315 1.352036 7 N 7.649791 5.378883 5.653016 4.465230 2.188366 8 N 2.552095 5.244562 7.431876 2.784458 4.357106 9 N 9.344775 12.672393 13.210581 9.039209 10.129994 10 C 7.215385 5.880035 6.218408 4.049768 2.082438 11 C 6.631116 4.071539 5.225780 3.778730 1.345561 12 C 4.111982 3.001381 5.819802 2.422203 1.446413 13 C 4.042793 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701623 3.809252 5.599701 2.949532 5.052507 16 C 1.736779 4.211308 7.169750 2.945723 4.263206 17 C 1.719412 6.317022 9.540369 5.003183 5.931285 18 C 2.541085 6.331334 8.806093 4.104949 5.332730 19 C 8.190889 11.560392 12.310128 8.009564 9.135748 20 C 3.986164 7.617636 9.514758 4.782758 6.031344 21 C 4.702629 8.695756 10.862728 6.098521 7.015206 22 C 6.074934 9.921724 11.666164 6.984916 7.919266 23 C 6.761096 10.196342 11.260779 6.791582 7.966004 24 C 6.291547 9.298336 9.966226 5.639264 7.112473 25 C 4.977206 7.980672 9.022033 4.504087 6.096214 26 C 5.266805 2.371879 3.619182 2.355671 3.026421 27 C 6.425761 3.620458 2.345400 2.647563 3.662679 28 C 7.587081 4.073153 1.343353 4.030718 4.681030 29 C 7.825932 3.614677 2.347564 4.941176 5.159378 30 C 6.909562 2.344417 3.603893 4.791504 4.726959 31 C 5.596047 1.358424 4.058273 3.678795 3.697548 32 H 7.992280 6.954072 6.883950 4.778995 3.124255 33 H 6.832300 3.481876 4.982732 4.259354 2.135149 34 H 4.152552 4.778167 5.741804 0.975147 3.181417 35 H 2.840389 2.272334 6.215560 3.353163 4.125904 36 H 2.455739 7.228296 10.618626 6.066307 6.858891 37 H 4.426718 8.696504 11.380512 6.595541 7.263663 38 H 6.773530 10.779293 12.710974 8.004483 8.764656 39 H 7.115391 9.744810 9.815283 5.826383 7.440590 40 H 4.916537 7.368568 8.018372 3.656640 5.603523 41 H 6.572208 4.508162 2.587091 2.252230 3.767846 42 H 8.857835 4.504470 2.586076 5.983498 6.127144 43 H 7.341153 2.553453 4.504704 5.757969 5.456451 44 H 4.192040 2.293614 6.120142 3.357229 2.075655 45 H 3.519878 3.815271 6.768394 2.735858 2.038678 46 H 4.202091 4.644710 5.474524 2.605861 5.162414 47 H 3.441694 4.395130 6.574605 3.930899 5.958363 48 H 4.593706 3.481201 4.884393 3.352520 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405761 6.398018 0.000000 9 N 9.120945 11.183597 7.630402 0.000000 10 C 1.317228 1.358431 5.693048 9.864919 0.000000 11 C 2.201806 1.316914 5.647994 11.285090 2.085397 12 C 2.432743 3.601248 3.367182 10.032857 3.470694 13 C 3.305908 4.409361 2.975199 10.018137 4.293873 14 C 4.603985 5.896062 2.478615 10.050285 5.722239 15 C 5.734263 6.926684 3.180209 10.370850 6.775102 16 C 4.694266 6.421755 1.299494 8.886875 5.964206 17 C 6.013414 8.036875 2.302590 7.750878 7.326222 18 C 5.212045 7.342985 1.381418 6.859046 6.510135 19 C 8.191182 10.315413 6.490324 1.156906 9.021763 20 C 5.585371 7.821853 2.466975 5.385414 6.794271 21 C 6.483459 8.736067 3.729488 4.826090 7.647350 22 C 7.202649 9.446427 4.874346 3.504855 8.253461 23 C 7.133378 9.328686 5.087712 2.591600 8.087227 24 C 6.322775 8.473479 4.253276 3.507912 7.278999 25 C 5.496952 7.681112 2.874715 4.829507 6.591718 26 C 4.055353 4.388750 4.436093 11.362545 4.686234 27 C 4.435917 4.483465 5.202354 11.549758 4.812321 28 C 5.526283 5.073469 6.548391 12.868146 5.673281 29 C 6.217050 5.551855 7.214574 13.945319 6.355006 30 C 5.952547 5.471630 6.687910 13.800510 6.259755 31 C 4.938832 4.910874 5.360953 12.572988 5.474835 32 H 2.097375 2.149941 6.306072 9.547481 1.080732 33 H 3.230636 2.143582 6.153158 12.238729 3.144724 34 H 3.183381 4.948444 1.961201 8.168751 4.305854 35 H 5.087975 6.147961 3.317773 10.941569 6.150215 36 H 6.884280 8.930839 3.344343 7.699989 8.181703 37 H 6.847154 9.059544 4.065115 5.629830 8.038599 38 H 8.028109 10.253003 5.831568 3.483623 9.046530 39 H 6.587986 8.618465 4.893815 3.489406 7.420746 40 H 5.097250 7.171832 2.528039 5.643668 6.169223 41 H 4.220465 4.524292 4.955780 10.755293 4.599029 42 H 7.165162 6.279516 8.287542 14.949239 7.182967 43 H 6.744891 6.151144 7.440584 14.702870 7.030071 44 H 3.259607 3.965355 4.086845 10.966447 4.120349 45 H 2.507168 4.178441 2.754719 9.210424 3.736046 46 H 5.621557 6.933412 3.006144 9.654340 6.640445 47 H 6.627316 7.918422 3.469820 10.538768 7.732035 48 H 6.095218 6.952797 4.188049 11.338041 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975745 2.527324 1.506669 2.481832 17 C 7.229034 4.805517 4.827546 3.916472 4.667647 18 C 6.667983 4.391124 4.281425 3.673975 4.351634 19 C 10.330458 8.961167 8.939240 8.924431 9.274609 20 C 7.366237 5.365349 5.294165 4.938757 5.488073 21 C 8.345195 6.398576 6.530826 6.145089 6.774875 22 C 9.214908 7.475279 7.596893 7.342409 7.890604 23 C 9.213357 7.668131 7.634500 7.542100 7.939743 24 C 8.334235 6.830313 6.609509 6.601391 6.880595 25 C 7.367894 5.636554 5.356549 5.241280 5.570710 26 C 3.313421 2.514659 1.525440 2.537088 3.000440 27 C 3.711268 3.579588 2.535116 3.621904 3.666175 28 C 4.379450 4.715227 3.805638 4.765442 4.658597 29 C 4.705263 5.072307 4.346934 5.118572 5.099415 30 C 4.392306 4.384549 3.843940 4.416956 4.642284 31 C 3.702386 3.103890 2.557425 3.121708 3.620387 32 H 3.128339 4.456548 5.220771 6.623064 7.623289 33 H 1.080486 2.867040 3.580534 4.883180 5.917516 34 H 4.326810 2.644619 1.931329 2.507983 3.107121 35 H 4.933357 2.744575 2.164613 1.092171 2.154604 36 H 8.153286 5.766498 5.886868 4.952380 5.664550 37 H 8.588685 6.546991 6.816536 6.306902 7.048969 38 H 10.049016 8.333746 8.556330 8.272492 8.869298 39 H 8.581112 7.288558 6.952873 7.078242 7.222987 40 H 6.822747 5.152587 4.643071 4.617558 4.797660 41 H 3.979948 3.821845 2.729825 3.865831 3.819174 42 H 5.535995 6.119008 5.429691 6.169034 6.063392 43 H 5.047555 5.061103 4.689136 5.087621 5.353322 44 H 2.737436 1.090178 2.183709 2.824583 4.234389 45 H 3.301972 1.089541 2.177438 2.730620 4.176339 46 H 6.050619 4.215426 2.777057 2.167137 1.091028 47 H 6.849804 4.714548 3.512396 2.173207 1.092111 48 H 5.885032 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028922 2.501465 3.717648 1.398531 22 C 5.973392 4.403680 3.772249 2.452564 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793821 24 C 5.540147 4.932865 3.762615 2.453797 2.418187 25 C 4.158406 3.753226 2.486497 3.719712 1.397670 26 C 3.869846 6.254711 5.768850 10.311378 6.779076 27 C 4.880528 7.249789 6.575019 10.562588 7.396991 28 C 6.130257 8.536178 7.923464 11.900642 8.774652 29 C 6.575740 8.987573 8.560701 12.938539 9.562232 30 C 5.867740 8.211908 7.964556 12.743807 9.100189 31 C 4.528021 6.853834 6.612098 11.496472 7.769605 32 H 6.742753 7.914494 7.011089 8.798083 7.081390 33 H 5.746392 7.658088 7.228178 11.255260 8.074443 34 H 2.474106 4.225375 3.211213 7.113461 3.810177 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596900 2.931259 37 H 4.821505 2.743980 2.723854 4.582883 2.157278 38 H 6.860835 5.069339 4.645772 2.670527 3.401931 39 H 6.182215 5.870256 4.631731 2.672863 3.401049 40 H 3.778543 4.019618 2.684243 4.593211 2.146479 41 H 4.904320 7.156601 6.307582 9.811077 6.943511 42 H 7.639393 10.053119 9.636627 13.957828 10.632569 43 H 6.506233 8.763126 8.656876 13.628129 9.867355 44 H 3.400085 5.170467 5.022244 9.879288 6.135977 45 H 2.558892 3.943978 3.543067 8.124847 4.482527 46 H 2.770012 4.799538 4.202646 8.595165 5.103885 47 H 2.686101 4.466785 4.388921 9.434095 5.580484 48 H 3.436651 5.700044 5.408253 10.257264 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042189 9.084493 9.045280 7.945177 6.735474 27 C 8.719927 9.630796 9.394173 8.181386 7.095196 28 C 10.100116 11.012919 10.754780 9.521513 8.457571 29 C 10.849749 11.861600 11.730238 10.552617 9.408169 30 C 10.321268 11.431531 11.461751 10.378834 9.147437 31 C 8.966259 10.098743 10.187343 9.154939 7.893506 32 H 7.840293 8.276755 8.007449 7.256915 6.763257 33 H 9.082906 10.036276 10.088866 9.190183 8.144436 34 H 5.130282 6.017331 5.859942 4.746439 3.564696 35 H 6.797618 8.066597 8.396718 7.543981 6.170925 36 H 2.929309 4.245971 5.259985 5.268293 4.272709 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285346 9.081949 8.713663 7.448291 6.462994 42 H 11.926866 12.928189 12.768837 11.570994 10.447676 43 H 11.040674 12.203090 12.317364 11.281486 10.017630 44 H 7.090721 8.244587 8.557827 7.787040 6.556655 45 H 5.413397 6.511684 6.812637 6.099647 4.913847 46 H 6.457847 7.445118 7.323674 6.167795 4.937661 47 H 6.776729 7.932035 8.084708 7.119836 5.808001 48 H 7.837835 8.941697 8.944272 7.835626 6.553110 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660983 5.655549 6.493297 7.263077 7.268242 33 H 3.139866 3.619052 4.026064 4.049336 3.616192 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985817 5.040569 4.088536 36 H 7.308527 8.324964 9.605879 10.026603 9.206682 37 H 8.337272 9.154983 10.520291 11.155494 10.503018 38 H 10.059568 10.651275 12.034949 12.853445 12.376990 39 H 8.172571 8.225659 9.514328 10.638495 10.605604 40 H 5.921362 6.165189 7.505945 8.506547 8.338128 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969151 4.899077 4.952537 4.021219 45 H 3.460110 4.490120 5.708639 6.124917 5.416834 46 H 3.319202 3.651101 4.734079 5.440774 5.224094 47 H 4.011040 4.727884 5.640798 5.965559 5.414586 48 H 2.674018 3.196306 3.933211 4.245559 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516397 0.000000 33 H 3.128576 4.158445 0.000000 34 H 4.437025 4.934855 4.911503 0.000000 35 H 2.822060 7.124885 4.814849 3.506072 0.000000 36 H 7.851674 8.718831 8.589401 5.264570 5.207349 37 H 9.126899 8.297997 9.263214 5.657321 6.806052 38 H 11.029177 9.025739 10.875267 7.038946 8.934042 39 H 9.456508 7.310772 9.459483 5.028747 8.083669 40 H 7.142055 6.411467 7.557738 2.781595 5.630651 41 H 3.363022 5.301004 4.159837 3.175947 4.518452 42 H 3.383933 8.049202 4.813680 6.931871 6.047472 43 H 2.131760 8.058600 4.140113 6.556103 4.556137 44 H 2.785538 5.155752 2.705626 3.635897 2.578559 45 H 4.092607 4.583712 3.796957 2.550770 3.021595 46 H 4.245166 7.382245 6.227244 2.679912 3.059485 47 H 4.435596 8.574529 6.848998 3.916087 2.519365 48 H 3.077754 7.890654 5.746820 3.777897 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318226 0.000000 38 H 4.710402 2.458444 0.000000 39 H 6.280018 4.949500 4.293819 0.000000 40 H 4.740662 4.289742 4.949694 2.472887 0.000000 41 H 8.232531 8.831817 10.124637 7.389872 5.487391 42 H 11.088048 12.237913 13.925107 11.616286 9.525964 43 H 9.708400 11.138148 13.116465 11.561521 9.251103 44 H 6.066323 7.098706 9.049547 8.302160 6.116810 45 H 4.852512 5.510529 7.327795 6.672183 4.604553 46 H 5.807946 6.890401 8.470672 6.393385 4.055660 47 H 5.354490 6.961464 8.862528 7.537758 5.147863 48 H 6.693426 8.112304 9.930215 8.103180 5.716254 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951107 4.496247 0.000000 45 H 4.572983 7.182440 6.060079 1.771719 0.000000 46 H 3.492028 6.395898 6.057937 4.764045 4.401443 47 H 4.896171 6.880266 5.993626 4.925799 4.822363 48 H 3.557669 5.141866 4.557523 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209977949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000042 -0.000005 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2150 1104. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 590. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2791 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000019 -0.000000559 -0.000000511 2 9 0.000000032 -0.000000080 -0.000000124 3 9 0.000000676 0.000000861 0.000000425 4 8 0.000000116 0.000000238 0.000000062 5 7 -0.000000331 -0.000000051 0.000000351 6 7 -0.000000529 0.000000350 0.000000487 7 7 -0.000000485 0.000000458 0.000000852 8 7 0.000000009 -0.000000319 -0.000000311 9 7 -0.000000509 -0.000000137 -0.000000035 10 6 -0.000000392 0.000000321 0.000000657 11 6 -0.000000234 0.000000362 0.000000590 12 6 -0.000000242 -0.000000008 0.000000175 13 6 0.000000198 0.000000080 0.000000008 14 6 0.000000132 -0.000000247 -0.000000283 15 6 0.000000557 -0.000000034 -0.000000408 16 6 0.000000044 -0.000000221 -0.000000317 17 6 -0.000000288 -0.000000513 -0.000000448 18 6 -0.000000117 -0.000000400 -0.000000411 19 6 0.000000029 -0.000000366 0.000000369 20 6 -0.000000170 -0.000000358 -0.000000190 21 6 -0.000000405 -0.000000530 -0.000000309 22 6 -0.000000651 -0.000000436 -0.000000177 23 6 -0.000000394 -0.000000213 -0.000000145 24 6 -0.000000006 -0.000000041 -0.000000149 25 6 -0.000000098 -0.000000038 -0.000000142 26 6 0.000000229 0.000000237 0.000000091 27 6 0.000000419 0.000000511 0.000000188 28 6 0.000000600 0.000000593 0.000000238 29 6 0.000000504 0.000000520 0.000000223 30 6 0.000000365 0.000000280 0.000000019 31 6 0.000000273 0.000000137 0.000000013 32 1 -0.000000589 0.000000462 0.000000875 33 1 -0.000000319 0.000000244 0.000000442 34 1 0.000000097 0.000000099 0.000000094 35 1 0.000000139 -0.000000234 -0.000000343 36 1 -0.000000307 -0.000000775 -0.000000622 37 1 -0.000000524 -0.000000757 -0.000000384 38 1 -0.000000602 -0.000000684 -0.000000203 39 1 0.000000091 0.000000112 0.000000091 40 1 0.000000143 0.000000057 -0.000000080 41 1 0.000000457 0.000000551 0.000000274 42 1 0.000000634 0.000000639 0.000000240 43 1 0.000000333 0.000000205 -0.000000014 44 1 -0.000000262 -0.000000108 0.000000038 45 1 -0.000000330 -0.000000145 0.000000077 46 1 0.000000553 0.000000067 -0.000000328 47 1 0.000000553 -0.000000192 -0.000000586 48 1 0.000000621 0.000000061 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000875 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000075 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 30 DE= -2.18D-11 DEPred=-9.54D-12 R= 2.29D+00 Trust test= 2.29D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00082 0.00261 0.00306 0.00362 0.00787 Eigenvalues --- 0.01013 0.01134 0.01393 0.01574 0.01658 Eigenvalues --- 0.01821 0.01936 0.02030 0.02122 0.02129 Eigenvalues --- 0.02177 0.02187 0.02217 0.02222 0.02230 Eigenvalues --- 0.02238 0.02240 0.02248 0.02264 0.02273 Eigenvalues --- 0.02279 0.02289 0.02297 0.02309 0.02328 Eigenvalues --- 0.02510 0.02548 0.02596 0.03218 0.03423 Eigenvalues --- 0.04355 0.04772 0.05099 0.05149 0.05452 Eigenvalues --- 0.05602 0.05667 0.05964 0.06597 0.06891 Eigenvalues --- 0.07292 0.08242 0.08987 0.09550 0.12731 Eigenvalues --- 0.15603 0.15822 0.15885 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16014 Eigenvalues --- 0.16019 0.16077 0.16613 0.17252 0.17515 Eigenvalues --- 0.19220 0.19619 0.20949 0.22034 0.22326 Eigenvalues --- 0.22772 0.22971 0.23447 0.23566 0.23826 Eigenvalues --- 0.24105 0.24596 0.24943 0.24982 0.25010 Eigenvalues --- 0.25143 0.25450 0.25695 0.25877 0.26784 Eigenvalues --- 0.28180 0.28957 0.29518 0.30360 0.30878 Eigenvalues --- 0.32651 0.33744 0.34308 0.34575 0.34723 Eigenvalues --- 0.34804 0.34955 0.35057 0.35135 0.35476 Eigenvalues --- 0.35533 0.35566 0.35593 0.35604 0.35671 Eigenvalues --- 0.35863 0.35953 0.36075 0.36273 0.37505 Eigenvalues --- 0.39134 0.39463 0.40361 0.42381 0.42808 Eigenvalues --- 0.43414 0.44202 0.46094 0.46416 0.46894 Eigenvalues --- 0.47116 0.47246 0.47303 0.47877 0.48143 Eigenvalues --- 0.48540 0.49005 0.50061 0.51679 0.52307 Eigenvalues --- 0.53100 0.53964 0.55599 0.59137 0.61232 Eigenvalues --- 0.66452 0.71219 1.30365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.59233543D-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: 0.21356 0.78644 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 0.00000 2.64121 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 -0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 0.00000 -0.00000 2.61534 R46 2.04340 0.00000 -0.00000 0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61156 0.00000 -0.00000 0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 A1 1.56136 0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 -0.00000 0.00000 2.10699 A5 2.26603 0.00000 -0.00000 0.00000 -0.00000 2.26603 A6 1.78969 0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 -0.00000 -0.00000 0.00000 0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 0.00000 2.12399 A11 2.15072 0.00000 -0.00000 0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 0.00000 2.14562 A14 2.20805 0.00000 -0.00000 0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 0.00000 1.96770 A16 1.90274 0.00000 -0.00000 0.00000 -0.00000 1.90274 A17 1.85277 0.00000 0.00000 -0.00000 0.00000 1.85277 A18 1.92415 0.00000 -0.00000 0.00000 -0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 -0.00000 0.00000 1.92441 A23 1.86680 0.00000 -0.00000 0.00000 -0.00000 1.86680 A24 1.91367 0.00000 -0.00000 0.00000 -0.00000 1.91367 A25 1.91267 0.00000 0.00000 -0.00000 0.00000 1.91267 A26 1.92729 -0.00000 0.00000 -0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 -0.00000 0.00000 1.94565 A28 1.93363 0.00000 -0.00000 0.00000 0.00000 1.93363 A29 1.88257 -0.00000 0.00000 -0.00000 0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 -0.00000 0.00000 1.90286 A32 1.88928 0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 0.00000 -0.00000 0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 0.00000 1.93297 A36 1.89728 -0.00000 -0.00000 0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 0.00000 -0.00000 1.89405 A38 1.88901 0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 0.00000 0.00000 -0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 -0.00000 0.00000 2.13722 A41 2.16270 0.00000 -0.00000 0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 0.00000 -0.00000 0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 -0.00000 0.00000 2.24314 A45 1.99026 0.00000 -0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 0.00000 -0.00000 0.00000 -0.00000 2.08586 A47 2.20697 -0.00000 0.00000 -0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 -0.00000 0.00000 2.11367 A49 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 0.00000 -0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 -0.00000 0.00000 -0.00000 0.00000 2.09684 A53 2.07811 -0.00000 -0.00000 0.00000 -0.00000 2.07811 A54 2.09074 -0.00000 0.00000 -0.00000 0.00000 2.09074 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.573342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972943 7.928218 6.664841 2 9 0 -2.016161 10.804511 2.820268 3 9 0 2.344735 9.414232 -0.075976 4 8 0 1.087825 8.427471 4.442853 5 7 0 1.127862 11.183923 5.098872 6 7 0 2.113232 10.903755 5.981229 7 7 0 2.743704 12.571480 4.596191 8 7 0 -0.486054 7.382799 6.488526 9 7 0 3.760036 4.253304 12.002147 10 6 0 3.054927 11.759027 5.639452 11 6 0 1.526705 12.177243 4.283535 12 6 0 -0.105713 10.428693 5.104397 13 6 0 -0.056825 9.192877 4.166630 14 6 0 -1.345885 8.330523 4.365783 15 6 0 -1.351014 7.105469 3.440798 16 6 0 -1.469451 7.876122 5.796972 17 6 0 -2.189795 7.236974 8.030577 18 6 0 -0.870082 7.019980 7.764927 19 6 0 2.981398 4.724896 11.288176 20 6 0 0.124259 6.439271 8.684713 21 6 0 -0.111584 6.383533 10.062088 22 6 0 0.818879 5.820924 10.917631 23 6 0 2.013440 5.307984 10.404197 24 6 0 2.263997 5.367325 9.031243 25 6 0 1.324889 5.929116 8.183004 26 6 0 0.055933 9.654896 2.717219 27 6 0 1.166445 9.314378 1.949502 28 6 0 1.262915 9.758380 0.642233 29 6 0 0.289384 10.541631 0.048762 30 6 0 -0.823596 10.889370 0.803618 31 6 0 -0.916902 10.443658 2.108418 32 1 0 3.998569 11.804295 6.164307 33 1 0 0.904299 12.576077 3.495504 34 1 0 0.953506 8.014720 5.316069 35 1 0 -2.208347 8.957930 4.130499 36 1 0 -2.739657 7.013079 8.931722 37 1 0 -1.023503 6.799291 10.475489 38 1 0 0.630539 5.783521 11.984229 39 1 0 3.191724 4.971169 8.635005 40 1 0 1.514462 5.971060 7.117713 41 1 0 1.950170 8.707156 2.381136 42 1 0 0.405462 10.868375 -0.977351 43 1 0 -1.620076 11.499980 0.395488 44 1 0 -0.926500 11.086840 4.818667 45 1 0 -0.258430 10.105049 6.133489 46 1 0 -0.459433 6.501164 3.614697 47 1 0 -2.233421 6.489519 3.626992 48 1 0 -1.363285 7.411820 2.393485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895838 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655784 4.232946 4.793051 0.000000 5 N 5.465207 3.901393 5.602824 2.833724 0.000000 6 N 5.932144 5.201290 6.241955 3.090314 1.352037 7 N 7.649788 5.378884 5.653012 4.465228 2.188366 8 N 2.552095 5.244564 7.431875 2.784459 4.357110 9 N 9.344776 12.672398 13.210576 9.039210 10.130007 10 C 7.215382 5.880037 6.218405 4.049766 2.082438 11 C 6.631114 4.071540 5.225777 3.778728 1.345561 12 C 4.111979 3.001382 5.819802 2.422203 1.446413 13 C 4.042792 2.872117 4.880184 1.404411 2.497364 14 C 2.845143 2.993075 5.875741 2.436860 3.846912 15 C 3.701624 3.809250 5.599701 2.949532 5.052507 16 C 1.736779 4.211308 7.169750 2.945723 4.263206 17 C 1.719412 6.317024 9.540368 5.003183 5.931286 18 C 2.541085 6.331337 8.806092 4.104949 5.332735 19 C 8.190890 11.560397 12.310124 8.009564 9.135760 20 C 3.986165 7.617640 9.514756 4.782758 6.031352 21 C 4.702629 8.695770 10.862734 6.098530 7.015232 22 C 6.074934 9.921737 11.666169 6.984924 7.919292 23 C 6.761097 10.196346 11.260776 6.791582 7.966015 24 C 6.291548 9.298331 9.966214 5.639255 7.112466 25 C 4.977207 7.980666 9.022021 4.504076 6.096203 26 C 5.266804 2.371879 3.619182 2.355671 3.026421 27 C 6.425761 3.620458 2.345400 2.647562 3.662679 28 C 7.587081 4.073153 1.343353 4.030718 4.681030 29 C 7.825932 3.614677 2.347564 4.941176 5.159379 30 C 6.909562 2.344417 3.603893 4.791504 4.726961 31 C 5.596046 1.358424 4.058273 3.678794 3.697549 32 H 7.992277 6.954074 6.883946 4.778993 3.124255 33 H 6.832298 3.481878 4.982730 4.259353 2.135149 34 H 4.152551 4.778167 5.741803 0.975147 3.181418 35 H 2.840388 2.272334 6.215561 3.353163 4.125904 36 H 2.455738 7.228297 10.618626 6.066306 6.858891 37 H 4.426718 8.696526 11.380526 6.595557 7.263703 38 H 6.773530 10.779311 12.710983 8.004495 8.764692 39 H 7.115393 9.744800 9.815264 5.826367 7.440570 40 H 4.916540 7.368553 8.018351 3.656617 5.603492 41 H 6.572208 4.508162 2.587091 2.252229 3.767845 42 H 8.857835 4.504469 2.586076 5.983498 6.127146 43 H 7.341153 2.553452 4.504704 5.757969 5.456453 44 H 4.192038 2.293615 6.120142 3.357229 2.075655 45 H 3.519874 3.815272 6.768394 2.735858 2.038678 46 H 4.202094 4.644709 5.474523 2.605861 5.162414 47 H 3.441696 4.395130 6.574606 3.930899 5.958363 48 H 4.593707 3.481199 4.884394 3.352521 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405765 6.398021 0.000000 9 N 9.120960 11.183612 7.630402 0.000000 10 C 1.317228 1.358431 5.693051 9.864935 0.000000 11 C 2.201806 1.316914 5.647997 11.285103 2.085397 12 C 2.432743 3.601248 3.367186 10.032867 3.470694 13 C 3.305907 4.409359 2.975200 10.018140 4.293871 14 C 4.603985 5.896061 2.478614 10.050284 5.722238 15 C 5.734262 6.926682 3.180206 10.370843 6.775101 16 C 4.694265 6.421754 1.299494 8.886875 5.964206 17 C 6.013414 8.036876 2.302590 7.750880 7.326223 18 C 5.212049 7.342989 1.381418 6.859047 6.510139 19 C 8.191196 10.315427 6.490324 1.156906 9.021778 20 C 5.585379 7.821860 2.466975 5.385415 6.794279 21 C 6.483488 8.736097 3.729491 4.826090 7.647381 22 C 7.202679 9.446457 4.874349 3.504855 8.253492 23 C 7.133391 9.328698 5.087712 2.591600 8.087240 24 C 6.322767 8.473468 4.253273 3.507912 7.278988 25 C 5.496938 7.681098 2.874711 4.829508 6.591703 26 C 4.055353 4.388748 4.436093 11.362546 4.686232 27 C 4.435915 4.483461 5.202354 11.549756 4.812317 28 C 5.526283 5.073465 6.548390 12.868144 5.673279 29 C 6.217051 5.551854 7.214574 13.945319 6.355006 30 C 5.952548 5.471630 6.687911 13.800511 6.259755 31 C 4.938833 4.910873 5.360954 12.572991 5.474835 32 H 2.097375 2.149941 6.306075 9.547499 1.080732 33 H 3.230637 2.143582 6.153161 12.238741 3.144724 34 H 3.183382 4.948443 1.961202 8.168752 4.305854 35 H 5.087974 6.147960 3.317774 10.941570 6.150214 36 H 6.884280 8.930840 3.344343 7.699992 8.181703 37 H 6.847197 9.059589 4.065121 5.629829 8.038645 38 H 8.028150 10.253046 5.831571 3.483624 9.046575 39 H 6.587963 8.618438 4.893811 3.489406 7.420719 40 H 5.097215 7.171795 2.528032 5.643668 6.169185 41 H 4.220462 4.524286 4.955780 10.755290 4.599024 42 H 7.165163 6.279515 8.287542 14.949238 7.182966 43 H 6.744893 6.151146 7.440584 14.702873 7.030072 44 H 3.259608 3.965356 4.086849 10.966459 4.120350 45 H 2.507169 4.178441 2.754724 9.210436 3.736047 46 H 5.621556 6.933409 3.006140 9.654331 6.640443 47 H 6.627315 7.918420 3.469815 10.538758 7.732033 48 H 6.095218 6.952795 4.188046 11.338034 6.996792 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380485 1.552108 0.000000 14 C 4.801644 2.546742 1.563646 0.000000 15 C 5.891890 3.919458 2.561060 1.535051 0.000000 16 C 5.455921 2.975745 2.527324 1.506669 2.481832 17 C 7.229035 4.805518 4.827546 3.916472 4.667646 18 C 6.667986 4.391129 4.281426 3.673975 4.351631 19 C 10.330470 8.961176 8.939243 8.924430 9.274603 20 C 7.366244 5.365356 5.294167 4.938757 5.488068 21 C 8.345222 6.398598 6.530837 6.145092 6.774869 22 C 9.214935 7.475299 7.596903 7.342411 7.890597 23 C 9.213368 7.668140 7.634503 7.542099 7.939738 24 C 8.334226 6.830308 6.609503 6.601388 6.880591 25 C 7.367882 5.636545 5.356540 5.241275 5.570707 26 C 3.313420 2.514659 1.525440 2.537089 3.000440 27 C 3.711266 3.579587 2.535115 3.621904 3.666176 28 C 4.379448 4.715227 3.805638 4.765442 4.658597 29 C 4.705262 5.072307 4.346935 5.118572 5.099414 30 C 4.392306 4.384550 3.843940 4.416956 4.642283 31 C 3.702387 3.103891 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220770 6.623063 7.623287 33 H 1.080486 2.867040 3.580533 4.883179 5.917515 34 H 4.326809 2.644621 1.931329 2.507983 3.107120 35 H 4.933357 2.744575 2.164614 1.092171 2.154604 36 H 8.153286 5.766498 5.886867 4.952379 5.664549 37 H 8.588726 6.547025 6.816555 6.306910 7.048964 38 H 10.049054 8.333774 8.556344 8.272496 8.869290 39 H 8.581089 7.288544 6.952860 7.078236 7.222984 40 H 6.822714 5.152563 4.643052 4.617550 4.797660 41 H 3.979944 3.821844 2.729825 3.865832 3.819175 42 H 5.535995 6.119009 5.429691 6.169034 6.063391 43 H 5.047556 5.061104 4.689136 5.087620 5.353320 44 H 2.737436 1.090178 2.183709 2.824583 4.234389 45 H 3.301972 1.089541 2.177438 2.730620 4.176338 46 H 6.050617 4.215426 2.777056 2.167137 1.091028 47 H 6.849803 4.714548 3.512396 2.173208 1.092111 48 H 5.885031 4.246417 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718351 3.028920 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198294 4.267479 1.434696 2.793822 24 C 5.540145 4.932868 3.762616 2.453798 2.418188 25 C 4.158403 3.753229 2.486497 3.719713 1.397671 26 C 3.869846 6.254711 5.768851 10.311379 6.779078 27 C 4.880528 7.249788 6.575019 10.562586 7.396990 28 C 6.130257 8.536177 7.923464 11.900640 8.774651 29 C 6.575740 8.987573 8.560701 12.938538 9.562232 30 C 5.867740 8.211908 7.964557 12.743809 9.100191 31 C 4.528021 6.853834 6.612099 11.496475 7.769607 32 H 6.742753 7.914495 7.011092 8.798099 7.081399 33 H 5.746392 7.658089 7.228183 11.255271 8.074450 34 H 2.474106 4.225374 3.211213 7.113462 3.810178 35 H 2.119766 4.262939 4.330782 9.802263 5.703119 36 H 3.490691 1.079139 2.203808 6.596903 2.931260 37 H 4.821510 2.743975 2.723855 4.582882 2.157279 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182212 5.870260 4.631731 2.672863 3.401049 40 H 3.778538 4.019623 2.684244 4.593211 2.146479 41 H 4.904320 7.156600 6.307582 9.811074 6.943510 42 H 7.639393 10.053119 9.636627 13.957827 10.632569 43 H 6.506232 8.763127 8.656878 13.628132 9.867357 44 H 3.400086 5.170469 5.022249 9.879298 6.135984 45 H 2.558892 3.943979 3.543072 8.124859 4.482536 46 H 2.770012 4.799537 4.202643 8.595157 5.103879 47 H 2.686100 4.466783 4.388917 9.434086 5.580477 48 H 3.436651 5.700043 5.408251 10.257258 6.537445 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042199 9.084502 9.045281 7.945169 6.735465 27 C 8.719935 9.630803 9.394172 8.181376 7.095185 28 C 10.100124 11.012925 10.754778 9.521503 8.457560 29 C 10.849758 11.861608 11.730238 10.552607 9.408159 30 C 10.321278 11.431541 11.461752 10.378826 9.147428 31 C 8.966271 10.098754 10.187345 9.154933 7.893498 32 H 7.840326 8.276789 8.007463 7.256904 6.763241 33 H 9.082932 10.036302 10.088876 9.190174 8.144424 34 H 5.130291 6.017338 5.859943 4.746431 3.564686 35 H 6.797623 8.066602 8.396719 7.543978 6.170921 36 H 2.929305 4.245969 5.259987 5.268299 4.272715 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285352 9.081954 8.713660 7.448280 6.462983 42 H 11.926875 12.928196 12.768836 11.570984 10.447666 43 H 11.040685 12.203101 12.317367 11.281479 10.017622 44 H 7.090743 8.244608 8.557837 7.787036 6.556648 45 H 5.413422 6.511707 6.812648 6.099643 4.913840 46 H 6.457838 7.445109 7.323666 6.167790 4.937658 47 H 6.776716 7.932022 8.084699 7.119833 5.808000 48 H 7.837831 8.941691 8.944266 7.835621 6.553107 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660981 5.655545 6.493294 7.263076 7.268243 33 H 3.139865 3.619050 4.026063 4.049336 3.616193 34 H 3.201536 3.615001 4.998082 5.879699 5.637723 35 H 2.758638 4.033984 4.985818 5.040570 4.088536 36 H 7.308527 8.324963 9.605878 10.026602 9.206682 37 H 8.337290 9.154998 10.520306 11.155511 10.503038 38 H 10.059582 10.651286 12.034961 12.853458 12.377006 39 H 8.172556 8.225642 9.514310 10.638478 10.605590 40 H 5.921342 6.165168 7.505925 8.506528 8.338110 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899076 4.952537 4.021219 45 H 3.460110 4.490120 5.708639 6.124917 5.416835 46 H 3.319201 3.651101 4.734077 5.440772 5.224092 47 H 4.011040 4.727885 5.640799 5.965559 5.414586 48 H 2.674018 3.196308 3.933212 4.245558 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516397 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934855 4.911503 0.000000 35 H 2.822061 7.124884 4.814849 3.506072 0.000000 36 H 7.851674 8.718832 8.589402 5.264569 5.207349 37 H 9.126919 8.298045 9.263254 5.657336 6.806062 38 H 11.029193 9.025787 10.875303 7.038957 8.934049 39 H 9.456495 7.310743 9.459462 5.028734 8.083663 40 H 7.142037 6.411427 7.557708 2.781571 5.630643 41 H 3.363022 5.300999 4.159834 3.175946 4.518453 42 H 3.383933 8.049201 4.813680 6.931871 6.047472 43 H 2.131760 8.058601 4.140115 6.556103 4.556137 44 H 2.785539 5.155753 2.705626 3.635898 2.578559 45 H 4.092608 4.583713 3.796957 2.550772 3.021594 46 H 4.245164 7.382242 6.227243 2.679910 3.059485 47 H 4.435595 8.574527 6.848998 3.916086 2.519365 48 H 3.077753 7.890653 5.746820 3.777897 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318212 0.000000 38 H 4.710397 2.458443 0.000000 39 H 6.280026 4.949500 4.293819 0.000000 40 H 4.740671 4.289742 4.949693 2.472887 0.000000 41 H 8.232530 8.831830 10.124646 7.389853 5.487369 42 H 11.088048 12.237930 13.925120 11.616269 9.525945 43 H 9.708400 11.138169 13.116482 11.561507 9.251086 44 H 6.066324 7.098740 9.049577 8.302147 6.116789 45 H 4.852512 5.510566 7.327826 6.672172 4.604531 46 H 5.807945 6.890393 8.470662 6.393382 4.055662 47 H 5.354489 6.961449 8.862512 7.537758 5.147870 48 H 6.693425 8.112301 9.930209 8.103176 5.716252 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951107 4.496248 0.000000 45 H 4.572982 7.182441 6.060080 1.771719 0.000000 46 H 3.492029 6.395896 6.057934 4.764045 4.401443 47 H 4.896173 6.880266 5.993624 4.925799 4.822362 48 H 3.557672 5.141865 4.557521 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209142005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000025 -0.000001 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1112 589. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000050 -0.000000626 -0.000000598 2 9 0.000000093 -0.000000087 -0.000000106 3 9 0.000000639 0.000000865 0.000000447 4 8 0.000000050 0.000000254 0.000000057 5 7 -0.000000122 -0.000000178 0.000000443 6 7 -0.000000630 0.000000365 0.000000359 7 7 -0.000000461 0.000000496 0.000000837 8 7 0.000000090 -0.000000274 -0.000000039 9 7 -0.000000343 -0.000000170 0.000000131 10 6 -0.000000455 0.000000266 0.000000718 11 6 -0.000000268 0.000000470 0.000000564 12 6 -0.000000306 0.000000084 0.000000253 13 6 0.000000273 0.000000010 -0.000000088 14 6 0.000000114 -0.000000195 -0.000000308 15 6 0.000000617 -0.000000064 -0.000000426 16 6 -0.000000003 -0.000000194 -0.000000380 17 6 -0.000000164 -0.000000655 -0.000000448 18 6 -0.000000097 -0.000000375 -0.000000449 19 6 -0.000000345 -0.000000200 0.000000027 20 6 -0.000000172 -0.000000373 -0.000000233 21 6 -0.000000390 -0.000000489 -0.000000378 22 6 -0.000000429 -0.000000470 -0.000000152 23 6 -0.000000301 -0.000000229 -0.000000141 24 6 -0.000000031 -0.000000103 0.000000003 25 6 -0.000000196 -0.000000079 -0.000000053 26 6 0.000000207 0.000000258 0.000000054 27 6 0.000000334 0.000000515 0.000000230 28 6 0.000000718 0.000000541 0.000000157 29 6 0.000000481 0.000000551 0.000000262 30 6 0.000000335 0.000000309 0.000000046 31 6 0.000000246 0.000000113 0.000000054 32 1 -0.000000588 0.000000456 0.000000871 33 1 -0.000000339 0.000000223 0.000000435 34 1 0.000000058 0.000000094 0.000000120 35 1 0.000000169 -0.000000225 -0.000000361 36 1 -0.000000317 -0.000000795 -0.000000620 37 1 -0.000000513 -0.000000696 -0.000000394 38 1 -0.000000574 -0.000000616 -0.000000232 39 1 0.000000004 0.000000103 0.000000106 40 1 0.000000099 0.000000004 -0.000000077 41 1 0.000000448 0.000000516 0.000000248 42 1 0.000000648 0.000000652 0.000000213 43 1 0.000000364 0.000000223 -0.000000018 44 1 -0.000000263 -0.000000103 0.000000040 45 1 -0.000000307 -0.000000152 0.000000066 46 1 0.000000531 0.000000068 -0.000000328 47 1 0.000000533 -0.000000186 -0.000000580 48 1 0.000000614 0.000000098 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000871 RMS 0.000000372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000038 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 31 DE= 8.19D-12 DEPred=-3.57D-11 R=-2.29D-01 Trust test=-2.29D-01 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00274 0.00305 0.00374 0.00780 Eigenvalues --- 0.01001 0.01116 0.01305 0.01471 0.01648 Eigenvalues --- 0.01822 0.01934 0.02004 0.02120 0.02130 Eigenvalues --- 0.02176 0.02187 0.02217 0.02222 0.02230 Eigenvalues --- 0.02238 0.02240 0.02247 0.02251 0.02264 Eigenvalues --- 0.02278 0.02285 0.02297 0.02304 0.02325 Eigenvalues --- 0.02506 0.02518 0.02567 0.03215 0.03431 Eigenvalues --- 0.04265 0.04752 0.04988 0.05099 0.05421 Eigenvalues --- 0.05574 0.05634 0.05961 0.06552 0.06779 Eigenvalues --- 0.07284 0.08242 0.08980 0.09444 0.12641 Eigenvalues --- 0.15413 0.15749 0.15887 0.15921 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16007 Eigenvalues --- 0.16015 0.16055 0.16459 0.17143 0.17496 Eigenvalues --- 0.19062 0.19566 0.20930 0.21958 0.22042 Eigenvalues --- 0.22490 0.22961 0.23227 0.23560 0.23733 Eigenvalues --- 0.24018 0.24583 0.24850 0.24978 0.24996 Eigenvalues --- 0.25052 0.25339 0.25418 0.25862 0.26478 Eigenvalues --- 0.27848 0.28871 0.29517 0.30264 0.30890 Eigenvalues --- 0.32504 0.33448 0.34239 0.34540 0.34621 Eigenvalues --- 0.34724 0.34896 0.34964 0.35059 0.35467 Eigenvalues --- 0.35532 0.35562 0.35579 0.35591 0.35666 Eigenvalues --- 0.35834 0.35917 0.36076 0.36203 0.37274 Eigenvalues --- 0.39198 0.39216 0.40309 0.42392 0.42809 Eigenvalues --- 0.43380 0.43939 0.45522 0.46096 0.46868 Eigenvalues --- 0.47095 0.47240 0.47263 0.47687 0.48089 Eigenvalues --- 0.48435 0.48841 0.49902 0.51671 0.52250 Eigenvalues --- 0.53090 0.53940 0.55545 0.59175 0.61300 Eigenvalues --- 0.65659 0.69944 1.30038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.18405174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19887992D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.842772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972948 7.928199 6.664832 2 9 0 -2.016160 10.804515 2.820273 3 9 0 2.344731 9.414236 -0.075980 4 8 0 1.087823 8.427466 4.442849 5 7 0 1.127866 11.183915 5.098875 6 7 0 2.113233 10.903743 5.981234 7 7 0 2.743709 12.571472 4.596203 8 7 0 -0.486054 7.382799 6.488523 9 7 0 3.760041 4.253328 12.002154 10 6 0 3.054930 11.759015 5.639461 11 6 0 1.526710 12.177237 4.283543 12 6 0 -0.105712 10.428688 5.104398 13 6 0 -0.056826 9.192873 4.166628 14 6 0 -1.345887 8.330521 4.365780 15 6 0 -1.351018 7.105470 3.440791 16 6 0 -1.469452 7.876117 5.796967 17 6 0 -2.189798 7.236958 8.030570 18 6 0 -0.870083 7.019974 7.764922 19 6 0 2.981402 4.724914 11.288180 20 6 0 0.124259 6.439271 8.684711 21 6 0 -0.111579 6.383548 10.062086 22 6 0 0.818885 5.820945 10.917632 23 6 0 2.013442 5.307995 10.404199 24 6 0 2.263995 5.367322 9.031244 25 6 0 1.324886 5.929108 8.183002 26 6 0 0.055932 9.654896 2.717218 27 6 0 1.166443 9.314379 1.949499 28 6 0 1.262913 9.758384 0.642232 29 6 0 0.289382 10.541640 0.048764 30 6 0 -0.823597 10.889378 0.803622 31 6 0 -0.916903 10.443662 2.108420 32 1 0 3.998571 11.804280 6.164318 33 1 0 0.904306 12.576074 3.495512 34 1 0 0.953505 8.014716 5.316065 35 1 0 -2.208348 8.957929 4.130498 36 1 0 -2.739661 7.013057 8.931713 37 1 0 -1.023496 6.799314 10.475486 38 1 0 0.630549 5.783552 11.984231 39 1 0 3.191720 4.971160 8.635007 40 1 0 1.514455 5.971042 7.117711 41 1 0 1.950166 8.707153 2.381131 42 1 0 0.405460 10.868386 -0.977348 43 1 0 -1.620076 11.499991 0.395494 44 1 0 -0.926497 11.086838 4.818671 45 1 0 -0.258429 10.105041 6.133489 46 1 0 -0.459438 6.501162 3.614689 47 1 0 -2.233426 6.489520 3.626984 48 1 0 -1.363289 7.411823 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895843 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655786 4.232946 4.793051 0.000000 5 N 5.465215 3.901394 5.602825 2.833723 0.000000 6 N 5.932150 5.201290 6.241959 3.090315 1.352036 7 N 7.649796 5.378887 5.653018 4.465228 2.188366 8 N 2.552095 5.244562 7.431876 2.784457 4.357102 9 N 9.344775 12.672392 13.210579 9.039208 10.129987 10 C 7.215389 5.880038 6.218411 4.049766 2.082438 11 C 6.631123 4.071543 5.225779 3.778728 1.345561 12 C 4.111988 3.001381 5.819802 2.422203 1.446413 13 C 4.042795 2.872117 4.880184 1.404410 2.497364 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701619 3.809252 5.599700 2.949532 5.052507 16 C 1.736779 4.211309 7.169750 2.945723 4.263206 17 C 1.719412 6.317025 9.540369 5.003184 5.931289 18 C 2.541085 6.331335 8.806093 4.104949 5.332730 19 C 8.190889 11.560391 12.310127 8.009563 9.135742 20 C 3.986164 7.617636 9.514757 4.782757 6.031342 21 C 4.702628 8.695760 10.862731 6.098525 7.015213 22 C 6.074934 9.921728 11.666167 6.984919 7.919270 23 C 6.761096 10.196341 11.260778 6.791581 7.965999 24 C 6.291547 9.298331 9.966221 5.639258 7.112458 25 C 4.977206 7.980668 9.022028 4.504080 6.096200 26 C 5.266806 2.371879 3.619182 2.355671 3.026422 27 C 6.425762 3.620458 2.345400 2.647563 3.662680 28 C 7.587082 4.073153 1.343353 4.030718 4.681031 29 C 7.825933 3.614677 2.347564 4.941176 5.159380 30 C 6.909564 2.344417 3.603893 4.791504 4.726961 31 C 5.596049 1.358424 4.058273 3.678795 3.697549 32 H 7.992283 6.954075 6.883953 4.778994 3.124255 33 H 6.832308 3.481881 4.982729 4.259352 2.135149 34 H 4.152552 4.778167 5.741804 0.975147 3.181414 35 H 2.840389 2.272335 6.215561 3.353163 4.125905 36 H 2.455739 7.228299 10.618626 6.066308 6.858896 37 H 4.426718 8.696512 11.380519 6.595549 7.263679 38 H 6.773529 10.779298 12.710979 8.004488 8.764666 39 H 7.115392 9.744803 9.815274 5.826373 7.440568 40 H 4.916538 7.368561 8.018362 3.656627 5.603498 41 H 6.572208 4.508162 2.587091 2.252230 3.767845 42 H 8.857836 4.504470 2.586076 5.983498 6.127146 43 H 7.341155 2.553453 4.504704 5.757969 5.456453 44 H 4.192048 2.293614 6.120141 3.357229 2.075655 45 H 3.519883 3.815270 6.768394 2.735858 2.038678 46 H 4.202088 4.644710 5.474523 2.605861 5.162414 47 H 3.441688 4.395130 6.574605 3.930899 5.958363 48 H 4.593703 3.481200 4.884393 3.352520 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405756 6.398014 0.000000 9 N 9.120937 11.183585 7.630402 0.000000 10 C 1.317228 1.358431 5.693043 9.864907 0.000000 11 C 2.201806 1.316914 5.647991 11.285082 2.085397 12 C 2.432742 3.601248 3.367181 10.032854 3.470694 13 C 3.305908 4.409361 2.975198 10.018136 4.293873 14 C 4.603985 5.896063 2.478615 10.050285 5.722239 15 C 5.734263 6.926684 3.180211 10.370852 6.775102 16 C 4.694264 6.421755 1.299494 8.886875 5.964205 17 C 6.013415 8.036878 2.302590 7.750879 7.326224 18 C 5.212042 7.342984 1.381418 6.859046 6.510132 19 C 8.191174 10.315403 6.490324 1.156906 9.021752 20 C 5.585366 7.821848 2.466975 5.385415 6.794266 21 C 6.483465 8.736073 3.729489 4.826090 7.647355 22 C 7.202653 9.446430 4.874347 3.504855 8.253463 23 C 7.133371 9.328677 5.087712 2.591600 8.087217 24 C 6.322757 8.473458 4.253275 3.507912 7.278977 25 C 5.496933 7.681093 2.874714 4.829508 6.591697 26 C 4.055355 4.388752 4.436092 11.362544 4.686236 27 C 4.435919 4.483466 5.202354 11.549756 4.812322 28 C 5.526286 5.073471 6.548390 12.868144 5.673284 29 C 6.217054 5.551859 7.214574 13.945318 6.355010 30 C 5.952550 5.471634 6.687910 13.800508 6.259759 31 C 4.938834 4.910877 5.360953 12.572988 5.474838 32 H 2.097375 2.149941 6.306066 9.547466 1.080732 33 H 3.230636 2.143582 6.153156 12.238721 3.144724 34 H 3.183379 4.948440 1.961200 8.168750 4.305850 35 H 5.087974 6.147963 3.317773 10.941569 6.150215 36 H 6.884283 8.930844 3.344343 7.699990 8.181706 37 H 6.847169 9.059560 4.065117 5.629830 8.038615 38 H 8.028119 10.253013 5.831569 3.483623 9.046540 39 H 6.587958 8.618434 4.893814 3.489406 7.420713 40 H 5.097221 7.171802 2.528037 5.643668 6.169191 41 H 4.220466 4.524291 4.955779 10.755291 4.599029 42 H 7.165166 6.279521 8.287542 14.949237 7.182971 43 H 6.744894 6.151150 7.440583 14.702869 7.030075 44 H 3.259607 3.965356 4.086845 10.966446 4.120349 45 H 2.507168 4.178441 2.754717 9.210422 3.736046 46 H 5.621557 6.933411 3.006146 9.654343 6.640444 47 H 6.627315 7.918422 3.469822 10.538771 7.732034 48 H 6.095219 6.952798 4.188050 11.338044 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975746 2.527324 1.506669 2.481832 17 C 7.229039 4.805521 4.827548 3.916472 4.667645 18 C 6.667982 4.391126 4.281425 3.673975 4.351634 19 C 10.330450 8.961165 8.939239 8.924431 9.274612 20 C 7.366234 5.365349 5.294165 4.938757 5.488074 21 C 8.345202 6.398583 6.530830 6.145090 6.774875 22 C 9.214912 7.475284 7.596896 7.342410 7.890604 23 C 9.213351 7.668129 7.634499 7.542100 7.939745 24 C 8.334219 6.830304 6.609504 6.601391 6.880599 25 C 7.367879 5.636545 5.356543 5.241279 5.570714 26 C 3.313422 2.514659 1.525440 2.537088 3.000440 27 C 3.711268 3.579588 2.535115 3.621904 3.666175 28 C 4.379451 4.715227 3.805638 4.765442 4.658597 29 C 4.705265 5.072307 4.346934 5.118572 5.099415 30 C 4.392309 4.384549 3.843940 4.416956 4.642284 31 C 3.702389 3.103891 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220771 6.623063 7.623288 33 H 1.080487 2.867040 3.580533 4.883181 5.917516 34 H 4.326806 2.644619 1.931329 2.507983 3.107122 35 H 4.933359 2.744575 2.164614 1.092171 2.154604 36 H 8.153292 5.766503 5.886869 4.952380 5.664547 37 H 8.588701 6.547005 6.816544 6.306905 7.048967 38 H 10.049026 8.333755 8.556335 8.272494 8.869298 39 H 8.581087 7.288544 6.952865 7.078241 7.222993 40 H 6.822721 5.152570 4.643060 4.617556 4.797666 41 H 3.979946 3.821845 2.729824 3.865831 3.819174 42 H 5.535997 6.119009 5.429691 6.169034 6.063391 43 H 5.047559 5.061103 4.689136 5.087621 5.353321 44 H 2.737437 1.090178 2.183709 2.824584 4.234390 45 H 3.301972 1.089541 2.177438 2.730619 4.176338 46 H 6.050618 4.215426 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173208 1.092111 48 H 5.885032 4.246417 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198292 4.267478 1.434696 2.793822 24 C 5.540147 4.932865 3.762616 2.453798 2.418187 25 C 4.158405 3.753227 2.486497 3.719712 1.397670 26 C 3.869846 6.254712 5.768850 10.311377 6.779076 27 C 4.880528 7.249789 6.575019 10.562586 7.396990 28 C 6.130257 8.536178 7.923464 11.900641 8.774652 29 C 6.575740 8.987574 8.560701 12.938538 9.562232 30 C 5.867740 8.211909 7.964556 12.743806 9.100189 31 C 4.528022 6.853836 6.612098 11.496471 7.769605 32 H 6.742751 7.914495 7.011085 8.798069 7.081383 33 H 5.746393 7.658093 7.228179 11.255253 8.074442 34 H 2.474106 4.225375 3.211213 7.113460 3.810177 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821506 2.743977 2.723854 4.582882 2.157278 38 H 6.860836 5.069338 4.645772 2.670527 3.401931 39 H 6.182214 5.870257 4.631731 2.672863 3.401049 40 H 3.778542 4.019620 2.684244 4.593211 2.146479 41 H 4.904320 7.156600 6.307582 9.811075 6.943510 42 H 7.639393 10.053119 9.636627 13.957826 10.632568 43 H 6.506233 8.763128 8.656877 13.628128 9.867355 44 H 3.400087 5.170473 5.022247 9.879286 6.135978 45 H 2.558892 3.943983 3.543068 8.124845 4.482527 46 H 2.770012 4.799536 4.202646 8.595168 5.103886 47 H 2.686100 4.466781 4.388920 9.434098 5.580484 48 H 3.436651 5.700042 5.408253 10.257267 6.537449 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042193 9.084496 9.045279 7.945172 6.735468 27 C 8.719930 9.630799 9.394172 8.181381 7.095190 28 C 10.100119 11.012922 10.754779 9.521508 8.457566 29 C 10.849753 11.861603 11.730237 10.552612 9.408164 30 C 10.321271 11.431534 11.461750 10.378829 9.147432 31 C 8.966263 10.098747 10.187342 9.154935 7.893501 32 H 7.840298 8.276756 8.007437 7.256889 6.763233 33 H 9.082913 10.036281 10.088861 9.190168 8.144422 34 H 5.130286 6.017334 5.859941 4.746433 3.564689 35 H 6.797619 8.066598 8.396718 7.543980 6.170923 36 H 2.929307 4.245970 5.259985 5.268295 4.272711 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285349 9.081951 8.713662 7.448286 6.462988 42 H 11.926870 12.928191 12.768836 11.570989 10.447671 43 H 11.040678 12.203093 12.317364 11.281481 10.017626 44 H 7.090729 8.244593 8.557826 7.787032 6.556647 45 H 5.413405 6.511690 6.812636 6.099638 4.913838 46 H 6.457846 7.445118 7.323677 6.167800 4.937666 47 H 6.776726 7.932033 8.084711 7.119843 5.808007 48 H 7.837835 8.941697 8.944274 7.835629 6.553114 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660985 5.655551 6.493301 7.263081 7.268247 33 H 3.139866 3.619050 4.026063 4.049337 3.616195 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985818 5.040570 4.088537 36 H 7.308529 8.324964 9.605879 10.026604 9.206684 37 H 8.337280 9.154990 10.520297 11.155501 10.503026 38 H 10.059573 10.651280 12.034954 12.853450 12.376996 39 H 8.172562 8.225650 9.514319 10.638486 10.605596 40 H 5.921352 6.165179 7.505935 8.506537 8.338119 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899076 4.952536 4.021218 45 H 3.460110 4.490120 5.708639 6.124916 5.416834 46 H 3.319201 3.651100 4.734077 5.440773 5.224093 47 H 4.011040 4.727884 5.640798 5.965559 5.414586 48 H 2.674018 3.196307 3.933211 4.245558 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516400 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934851 4.911499 0.000000 35 H 2.822061 7.124885 4.814851 3.506072 0.000000 36 H 7.851676 8.718833 8.589408 5.264570 5.207349 37 H 9.126907 8.298012 9.263230 5.657328 6.806055 38 H 11.029183 9.025748 10.875277 7.038951 8.934044 39 H 9.456500 7.310735 9.459461 5.028739 8.083667 40 H 7.142046 6.411432 7.557715 2.781581 5.630648 41 H 3.363022 5.301005 4.159833 3.175947 4.518453 42 H 3.383933 8.049208 4.813680 6.931871 6.047472 43 H 2.131760 8.058605 4.140117 6.556103 4.556138 44 H 2.785538 5.155752 2.705627 3.635896 2.578560 45 H 4.092607 4.583711 3.796957 2.550770 3.021593 46 H 4.245165 7.382243 6.227243 2.679913 3.059485 47 H 4.435595 8.574528 6.848999 3.916089 2.519365 48 H 3.077753 7.890655 5.746821 3.777899 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318221 0.000000 38 H 4.710400 2.458444 0.000000 39 H 6.280021 4.949500 4.293819 0.000000 40 H 4.740665 4.289742 4.949694 2.472887 0.000000 41 H 8.232530 8.831823 10.124641 7.389862 5.487380 42 H 11.088049 12.237920 13.925112 11.616277 9.525956 43 H 9.708402 11.138156 13.116471 11.561514 9.251095 44 H 6.066330 7.098721 9.049557 8.302147 6.116796 45 H 4.852518 5.510544 7.327805 6.672170 4.604537 46 H 5.807942 6.890399 8.470672 6.393392 4.055668 47 H 5.354485 6.961458 8.862524 7.537767 5.147874 48 H 6.693423 8.112303 9.930215 8.103185 5.716259 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951106 4.496247 0.000000 45 H 4.572983 7.182440 6.060079 1.771719 0.000000 46 H 3.492028 6.395897 6.057936 4.764046 4.401444 47 H 4.896171 6.880266 5.993625 4.925800 4.822362 48 H 3.557670 5.141865 4.557522 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210275695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000021 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2272 2141. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000038 -0.000000589 -0.000000517 2 9 0.000000066 -0.000000087 -0.000000108 3 9 0.000000713 0.000000844 0.000000390 4 8 0.000000136 0.000000185 0.000000065 5 7 -0.000000348 0.000000191 0.000000298 6 7 -0.000000373 0.000000104 0.000000496 7 7 -0.000000517 0.000000331 0.000000689 8 7 -0.000000026 -0.000000229 -0.000000389 9 7 -0.000000443 -0.000000149 0.000000034 10 6 -0.000000526 0.000000476 0.000000802 11 6 -0.000000267 0.000000374 0.000000599 12 6 -0.000000281 -0.000000090 0.000000153 13 6 0.000000160 0.000000133 -0.000000026 14 6 0.000000201 -0.000000208 -0.000000235 15 6 0.000000554 -0.000000003 -0.000000377 16 6 0.000000030 -0.000000301 -0.000000356 17 6 -0.000000360 -0.000000539 -0.000000478 18 6 -0.000000162 -0.000000407 -0.000000336 19 6 -0.000000292 -0.000000192 0.000000065 20 6 -0.000000154 -0.000000359 -0.000000178 21 6 -0.000000367 -0.000000573 -0.000000202 22 6 -0.000000368 -0.000000530 -0.000000268 23 6 -0.000000351 -0.000000235 -0.000000051 24 6 -0.000000057 -0.000000078 0.000000119 25 6 0.000000005 -0.000000096 -0.000000133 26 6 0.000000219 0.000000245 0.000000097 27 6 0.000000444 0.000000489 0.000000155 28 6 0.000000502 0.000000616 0.000000305 29 6 0.000000546 0.000000525 0.000000199 30 6 0.000000394 0.000000277 0.000000024 31 6 0.000000258 0.000000131 0.000000032 32 1 -0.000000579 0.000000458 0.000000878 33 1 -0.000000284 0.000000239 0.000000491 34 1 0.000000096 0.000000113 0.000000085 35 1 0.000000138 -0.000000215 -0.000000362 36 1 -0.000000305 -0.000000781 -0.000000612 37 1 -0.000000540 -0.000000720 -0.000000388 38 1 -0.000000604 -0.000000641 -0.000000268 39 1 0.000000029 0.000000125 0.000000080 40 1 0.000000122 0.000000042 -0.000000118 41 1 0.000000440 0.000000551 0.000000260 42 1 0.000000630 0.000000641 0.000000254 43 1 0.000000336 0.000000213 -0.000000009 44 1 -0.000000262 -0.000000093 0.000000029 45 1 -0.000000317 -0.000000125 0.000000095 46 1 0.000000551 0.000000072 -0.000000331 47 1 0.000000547 -0.000000200 -0.000000588 48 1 0.000000627 0.000000065 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000878 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000049 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 32 DE= 1.36D-11 DEPred=-2.84D-12 R=-4.80D+00 Trust test=-4.80D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00145 0.00254 0.00303 0.00353 0.00786 Eigenvalues --- 0.01005 0.01133 0.01395 0.01558 0.01655 Eigenvalues --- 0.01822 0.01933 0.01997 0.02122 0.02130 Eigenvalues --- 0.02177 0.02187 0.02218 0.02223 0.02230 Eigenvalues --- 0.02238 0.02239 0.02248 0.02264 0.02272 Eigenvalues --- 0.02279 0.02288 0.02297 0.02306 0.02325 Eigenvalues --- 0.02510 0.02531 0.02565 0.03214 0.03405 Eigenvalues --- 0.04341 0.04764 0.05019 0.05126 0.05448 Eigenvalues --- 0.05577 0.05642 0.05964 0.06574 0.06852 Eigenvalues --- 0.07296 0.08239 0.09008 0.09536 0.12723 Eigenvalues --- 0.15571 0.15751 0.15890 0.15981 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16008 Eigenvalues --- 0.16016 0.16065 0.16483 0.17124 0.17514 Eigenvalues --- 0.19214 0.19557 0.20930 0.22031 0.22263 Eigenvalues --- 0.22529 0.22966 0.23334 0.23561 0.23717 Eigenvalues --- 0.24088 0.24589 0.24918 0.24983 0.25002 Eigenvalues --- 0.25065 0.25399 0.25497 0.25869 0.26705 Eigenvalues --- 0.28034 0.28932 0.29515 0.30363 0.30905 Eigenvalues --- 0.32663 0.33772 0.34278 0.34578 0.34713 Eigenvalues --- 0.34741 0.34945 0.35053 0.35071 0.35471 Eigenvalues --- 0.35533 0.35565 0.35591 0.35601 0.35666 Eigenvalues --- 0.35845 0.35947 0.36080 0.36250 0.37498 Eigenvalues --- 0.39235 0.39412 0.40489 0.42470 0.42811 Eigenvalues --- 0.43423 0.44060 0.46022 0.46100 0.46894 Eigenvalues --- 0.47093 0.47229 0.47273 0.47846 0.48145 Eigenvalues --- 0.48452 0.48891 0.50019 0.51695 0.52256 Eigenvalues --- 0.53093 0.53942 0.55584 0.59335 0.61540 Eigenvalues --- 0.66210 0.70444 1.30206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.09712123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.18159 0.81841 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 0.00000 -0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 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D97 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D98 -3.13546 0.00000 0.00000 -0.00000 0.00000 -3.13546 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 -0.00000 0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 -0.00000 0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 -0.00000 0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 0.00000 -0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 -0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D109 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 -0.00000 0.00000 -0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 -0.00000 0.00000 -3.13655 D113 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D116 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D117 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 -0.00000 0.00000 0.00144 D121 3.13850 0.00000 -0.00000 0.00000 0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 -0.00000 0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 0.00000 -0.00000 3.14105 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 0.000008 0.000004 NO Predicted change in Energy=-1.193490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972947 7.928206 6.664836 2 9 0 -2.016160 10.804515 2.820272 3 9 0 2.344731 9.414232 -0.075979 4 8 0 1.087823 8.427467 4.442850 5 7 0 1.127866 11.183917 5.098874 6 7 0 2.113235 10.903746 5.981232 7 7 0 2.743712 12.571471 4.596196 8 7 0 -0.486054 7.382800 6.488525 9 7 0 3.760041 4.253322 12.002152 10 6 0 3.054932 11.759015 5.639456 11 6 0 1.526712 12.177237 4.283539 12 6 0 -0.105711 10.428691 5.104397 13 6 0 -0.056826 9.192875 4.166629 14 6 0 -1.345887 8.330523 4.365782 15 6 0 -1.351019 7.105471 3.440794 16 6 0 -1.469453 7.876120 5.796970 17 6 0 -2.189798 7.236963 8.030572 18 6 0 -0.870083 7.019976 7.764925 19 6 0 2.981402 4.724910 11.288179 20 6 0 0.124259 6.439272 8.684712 21 6 0 -0.111586 6.383533 10.062086 22 6 0 0.818879 5.820928 10.917631 23 6 0 2.013442 5.307993 10.404199 24 6 0 2.264001 5.367335 9.031245 25 6 0 1.324892 5.929122 8.183004 26 6 0 0.055932 9.654896 2.717219 27 6 0 1.166442 9.314377 1.949500 28 6 0 1.262912 9.758381 0.642232 29 6 0 0.289382 10.541636 0.048763 30 6 0 -0.823597 10.889375 0.803620 31 6 0 -0.916903 10.443661 2.108420 32 1 0 3.998573 11.804281 6.164313 33 1 0 0.904307 12.576073 3.495507 34 1 0 0.953505 8.014718 5.316067 35 1 0 -2.208348 8.957932 4.130499 36 1 0 -2.739661 7.013064 8.931716 37 1 0 -1.023507 6.799287 10.475486 38 1 0 0.630537 5.783524 11.984229 39 1 0 3.191730 4.971183 8.635009 40 1 0 1.514465 5.971067 7.117714 41 1 0 1.950166 8.707152 2.381133 42 1 0 0.405459 10.868381 -0.977349 43 1 0 -1.620076 11.499988 0.395492 44 1 0 -0.926496 11.086840 4.818669 45 1 0 -0.258429 10.105045 6.133489 46 1 0 -0.459439 6.501163 3.614692 47 1 0 -2.233427 6.489522 3.626988 48 1 0 -1.363290 7.411823 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895842 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655786 4.232946 4.793051 0.000000 5 N 5.465214 3.901394 5.602825 2.833723 0.000000 6 N 5.932150 5.201290 6.241959 3.090314 1.352036 7 N 7.649795 5.378886 5.653014 4.465226 2.188366 8 N 2.552095 5.244563 7.431875 2.784458 4.357104 9 N 9.344776 12.672393 13.210577 9.039208 10.129992 10 C 7.215388 5.880038 6.218408 4.049765 2.082438 11 C 6.631122 4.071542 5.225777 3.778727 1.345561 12 C 4.111987 3.001381 5.819802 2.422203 1.446413 13 C 4.042795 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701619 3.809251 5.599700 2.949532 5.052506 16 C 1.736779 4.211309 7.169750 2.945723 4.263206 17 C 1.719412 6.317026 9.540368 5.003184 5.931290 18 C 2.541085 6.331337 8.806092 4.104949 5.332732 19 C 8.190890 11.560393 12.310125 8.009563 9.135746 20 C 3.986165 7.617638 9.514757 4.782758 6.031345 21 C 4.702628 8.695767 10.862734 6.098530 7.015227 22 C 6.074934 9.921734 11.666170 6.984924 7.919284 23 C 6.761097 10.196343 11.260776 6.791581 7.966003 24 C 6.291548 9.298328 9.966214 5.639253 7.112452 25 C 4.977207 7.980664 9.022022 4.504074 6.096192 26 C 5.266806 2.371879 3.619182 2.355671 3.026422 27 C 6.425762 3.620458 2.345400 2.647562 3.662680 28 C 7.587082 4.073153 1.343353 4.030718 4.681031 29 C 7.825933 3.614677 2.347564 4.941176 5.159380 30 C 6.909564 2.344417 3.603893 4.791504 4.726961 31 C 5.596049 1.358424 4.058273 3.678794 3.697549 32 H 7.992282 6.954075 6.883950 4.778992 3.124255 33 H 6.832307 3.481881 4.982728 4.259351 2.135149 34 H 4.152552 4.778167 5.741804 0.975147 3.181415 35 H 2.840389 2.272335 6.215561 3.353163 4.125904 36 H 2.455739 7.228299 10.618626 6.066308 6.858897 37 H 4.426718 8.696524 11.380527 6.595558 7.263701 38 H 6.773529 10.779307 12.710984 8.004495 8.764685 39 H 7.115393 9.744797 9.815264 5.826364 7.440554 40 H 4.916540 7.368552 8.018351 3.656614 5.603479 41 H 6.572208 4.508162 2.587091 2.252230 3.767845 42 H 8.857836 4.504470 2.586076 5.983498 6.127146 43 H 7.341155 2.553453 4.504704 5.757969 5.456453 44 H 4.192048 2.293614 6.120141 3.357229 2.075655 45 H 3.519882 3.815271 6.768394 2.735859 2.038678 46 H 4.202089 4.644709 5.474522 2.605862 5.162414 47 H 3.441689 4.395130 6.574605 3.930899 5.958363 48 H 4.593703 3.481199 4.884393 3.352521 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405758 6.398015 0.000000 9 N 9.120942 11.183591 7.630402 0.000000 10 C 1.317228 1.358431 5.693044 9.864912 0.000000 11 C 2.201806 1.316914 5.647992 11.285086 2.085397 12 C 2.432743 3.601248 3.367182 10.032858 3.470694 13 C 3.305908 4.409359 2.975199 10.018137 4.293872 14 C 4.603985 5.896062 2.478615 10.050285 5.722238 15 C 5.734262 6.926682 3.180210 10.370850 6.775101 16 C 4.694264 6.421754 1.299494 8.886875 5.964205 17 C 6.013417 8.036879 2.302590 7.750880 7.326225 18 C 5.212045 7.342986 1.381418 6.859047 6.510134 19 C 8.191179 10.315408 6.490324 1.156906 9.021757 20 C 5.585370 7.821852 2.466975 5.385415 6.794269 21 C 6.483481 8.736089 3.729491 4.826090 7.647372 22 C 7.202668 9.446446 4.874348 3.504855 8.253480 23 C 7.133376 9.328682 5.087712 2.591600 8.087222 24 C 6.322749 8.473450 4.253273 3.507912 7.278968 25 C 5.496924 7.681083 2.874712 4.829508 6.591686 26 C 4.055355 4.388750 4.436092 11.362544 4.686234 27 C 4.435918 4.483463 5.202354 11.549755 4.812320 28 C 5.526285 5.073468 6.548390 12.868143 5.673282 29 C 6.217053 5.551857 7.214574 13.945317 6.355009 30 C 5.952549 5.471633 6.687910 13.800509 6.259758 31 C 4.938834 4.910876 5.360953 12.572988 5.474837 32 H 2.097375 2.149941 6.306067 9.547473 1.080732 33 H 3.230636 2.143582 6.153157 12.238726 3.144724 34 H 3.183379 4.948439 1.961201 8.168750 4.305849 35 H 5.087974 6.147962 3.317773 10.941569 6.150214 36 H 6.884284 8.930845 3.344343 7.699992 8.181707 37 H 6.847193 9.059586 4.065120 5.629829 8.038641 38 H 8.028140 10.253036 5.831571 3.483623 9.046564 39 H 6.587942 8.618416 4.893812 3.489406 7.420695 40 H 5.097199 7.171780 2.528033 5.643668 6.169167 41 H 4.220465 4.524288 4.955779 10.755290 4.599027 42 H 7.165166 6.279518 8.287542 14.949237 7.182970 43 H 6.744894 6.151149 7.440584 14.702869 7.030075 44 H 3.259607 3.965356 4.086847 10.966450 4.120350 45 H 2.507168 4.178441 2.754720 9.210427 3.736046 46 H 5.621556 6.933409 3.006145 9.654340 6.640443 47 H 6.627315 7.918420 3.469820 10.538768 7.732033 48 H 6.095219 6.952796 4.188049 11.338041 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380485 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891890 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975746 2.527324 1.506669 2.481832 17 C 7.229040 4.805522 4.827548 3.916472 4.667644 18 C 6.667984 4.391128 4.281426 3.673976 4.351633 19 C 10.330454 8.961168 8.939240 8.924431 9.274609 20 C 7.366237 5.365352 5.294166 4.938757 5.488072 21 C 8.345217 6.398595 6.530836 6.145092 6.774872 22 C 9.214926 7.475294 7.596901 7.342411 7.890601 23 C 9.213355 7.668132 7.634500 7.542100 7.939743 24 C 8.334212 6.830300 6.609500 6.601389 6.880598 25 C 7.367870 5.636538 5.356538 5.241276 5.570713 26 C 3.313421 2.514659 1.525440 2.537088 3.000440 27 C 3.711266 3.579588 2.535115 3.621904 3.666175 28 C 4.379449 4.715227 3.805638 4.765442 4.658596 29 C 4.705264 5.072307 4.346934 5.118572 5.099414 30 C 4.392308 4.384549 3.843940 4.416956 4.642283 31 C 3.702388 3.103891 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220770 6.623063 7.623287 33 H 1.080487 2.867040 3.580533 4.883180 5.917515 34 H 4.326806 2.644619 1.931329 2.507983 3.107122 35 H 4.933358 2.744575 2.164614 1.092171 2.154604 36 H 8.153292 5.766504 5.886870 4.952379 5.664546 37 H 8.588724 6.547023 6.816554 6.306909 7.048964 38 H 10.049046 8.333769 8.556343 8.272496 8.869294 39 H 8.581072 7.288534 6.952857 7.078237 7.222992 40 H 6.822701 5.152555 4.643049 4.617552 4.797667 41 H 3.979944 3.821845 2.729824 3.865831 3.819174 42 H 5.535996 6.119009 5.429691 6.169034 6.063390 43 H 5.047558 5.061103 4.689136 5.087621 5.353320 44 H 2.737437 1.090178 2.183709 2.824584 4.234390 45 H 3.301973 1.089541 2.177438 2.730619 4.176339 46 H 6.050617 4.215426 2.777057 2.167137 1.091028 47 H 6.849804 4.714548 3.512396 2.173208 1.092111 48 H 5.885031 4.246417 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718351 3.028920 2.501465 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753229 2.486497 3.719713 1.397670 26 C 3.869846 6.254712 5.768851 10.311377 6.779077 27 C 4.880528 7.249789 6.575019 10.562586 7.396990 28 C 6.130257 8.536178 7.923464 11.900640 8.774651 29 C 6.575740 8.987574 8.560701 12.938537 9.562232 30 C 5.867740 8.211909 7.964557 12.743807 9.100190 31 C 4.528022 6.853836 6.612099 11.496472 7.769606 32 H 6.742751 7.914496 7.011087 8.798075 7.081387 33 H 5.746393 7.658094 7.228181 11.255257 8.074445 34 H 2.474106 4.225375 3.211213 7.113460 3.810177 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821509 2.743975 2.723855 4.582882 2.157279 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182212 5.870259 4.631731 2.672863 3.401049 40 H 3.778539 4.019623 2.684244 4.593211 2.146479 41 H 4.904320 7.156600 6.307582 9.811074 6.943510 42 H 7.639393 10.053119 9.636627 13.957826 10.632568 43 H 6.506233 8.763128 8.656878 13.628129 9.867356 44 H 3.400088 5.170474 5.022249 9.879290 6.135981 45 H 2.558893 3.943984 3.543071 8.124850 4.482531 46 H 2.770012 4.799535 4.202645 8.595165 5.103884 47 H 2.686100 4.466780 4.388919 9.434095 5.580482 48 H 3.436651 5.700042 5.408252 10.257264 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042198 9.084500 9.045279 7.945167 6.735463 27 C 8.719935 9.630802 9.394172 8.181375 7.095184 28 C 10.100124 11.012925 10.754778 9.521503 8.457560 29 C 10.849758 11.861608 11.730237 10.552606 9.408159 30 C 10.321277 11.431539 11.461750 10.378825 9.147427 31 C 8.966269 10.098752 10.187343 9.154930 7.893496 32 H 7.840316 8.276774 8.007442 7.256880 6.763223 33 H 9.082927 10.036294 10.088865 9.190162 8.144414 34 H 5.130291 6.017338 5.859941 4.746429 3.564683 35 H 6.797622 8.066600 8.396718 7.543978 6.170921 36 H 2.929305 4.245969 5.259987 5.268298 4.272714 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285353 9.081954 8.713660 7.448280 6.462982 42 H 11.926875 12.928196 12.768836 11.570983 10.447666 43 H 11.040684 12.203099 12.317364 11.281477 10.017621 44 H 7.090740 8.244604 8.557830 7.787028 6.556642 45 H 5.413418 6.511702 6.812640 6.099634 4.913833 46 H 6.457842 7.445114 7.323674 6.167799 4.937666 47 H 6.776720 7.932027 8.084708 7.119843 5.808009 48 H 7.837833 8.941695 8.944272 7.835628 6.553113 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660983 5.655548 6.493298 7.263080 7.268246 33 H 3.139865 3.619049 4.026061 4.049336 3.616194 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033984 4.985818 5.040570 4.088537 36 H 7.308529 8.324964 9.605879 10.026603 9.206684 37 H 8.337290 9.154999 10.520306 11.155511 10.503036 38 H 10.059581 10.651286 12.034961 12.853457 12.377004 39 H 8.172554 8.225640 9.514310 10.638477 10.605588 40 H 5.921341 6.165167 7.505924 8.506527 8.338109 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899076 4.952536 4.021218 45 H 3.460110 4.490120 5.708639 6.124917 5.416834 46 H 3.319201 3.651100 4.734077 5.440772 5.224092 47 H 4.011040 4.727884 5.640798 5.965559 5.414586 48 H 2.674018 3.196307 3.933211 4.245558 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516399 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437025 4.934850 4.911499 0.000000 35 H 2.822061 7.124884 4.814851 3.506072 0.000000 36 H 7.851676 8.718835 8.589409 5.264571 5.207349 37 H 9.126918 8.298040 9.263252 5.657337 6.806060 38 H 11.029191 9.025774 10.875296 7.038957 8.934047 39 H 9.456492 7.310715 9.459447 5.028731 8.083664 40 H 7.142036 6.411407 7.557697 2.781567 5.630644 41 H 3.363022 5.301002 4.159832 3.175947 4.518453 42 H 3.383933 8.049206 4.813679 6.931871 6.047473 43 H 2.131760 8.058604 4.140116 6.556103 4.556138 44 H 2.785538 5.155753 2.705627 3.635897 2.578560 45 H 4.092607 4.583712 3.796957 2.550771 3.021593 46 H 4.245164 7.382242 6.227242 2.679913 3.059485 47 H 4.435595 8.574527 6.848998 3.916088 2.519365 48 H 3.077753 7.890654 5.746820 3.777899 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318213 0.000000 38 H 4.710397 2.458443 0.000000 39 H 6.280025 4.949500 4.293819 0.000000 40 H 4.740670 4.289742 4.949693 2.472887 0.000000 41 H 8.232530 8.831831 10.124647 7.389852 5.487367 42 H 11.088049 12.237929 13.925119 11.616268 9.525945 43 H 9.708402 11.138167 13.116479 11.561506 9.251086 44 H 6.066331 7.098739 9.049572 8.302138 6.116783 45 H 4.852519 5.510565 7.327821 6.672161 4.604522 46 H 5.807942 6.890395 8.470667 6.393392 4.055671 47 H 5.354485 6.961450 8.862516 7.537769 5.147880 48 H 6.693422 8.112302 9.930212 8.103184 5.716259 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951106 4.496247 0.000000 45 H 4.572983 7.182441 6.060079 1.771719 0.000000 46 H 3.492027 6.395896 6.057935 4.764046 4.401444 47 H 4.896172 6.880265 5.993625 4.925800 4.822362 48 H 3.557671 5.141865 4.557521 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210469032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1652 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2791 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000069 -0.000000624 -0.000000574 2 9 0.000000071 -0.000000083 -0.000000098 3 9 0.000000674 0.000000852 0.000000418 4 8 0.000000086 0.000000205 0.000000091 5 7 -0.000000181 0.000000012 0.000000405 6 7 -0.000000497 0.000000201 0.000000351 7 7 -0.000000461 0.000000434 0.000000726 8 7 0.000000015 -0.000000230 -0.000000143 9 7 -0.000000391 -0.000000143 0.000000087 10 6 -0.000000519 0.000000368 0.000000846 11 6 -0.000000361 0.000000403 0.000000572 12 6 -0.000000288 0.000000026 0.000000204 13 6 0.000000216 0.000000060 -0.000000042 14 6 0.000000177 -0.000000167 -0.000000290 15 6 0.000000582 -0.000000041 -0.000000402 16 6 0.000000067 -0.000000280 -0.000000338 17 6 -0.000000223 -0.000000628 -0.000000446 18 6 -0.000000099 -0.000000376 -0.000000460 19 6 -0.000000268 -0.000000245 0.000000092 20 6 -0.000000167 -0.000000374 -0.000000194 21 6 -0.000000387 -0.000000481 -0.000000336 22 6 -0.000000441 -0.000000435 -0.000000170 23 6 -0.000000316 -0.000000230 -0.000000089 24 6 -0.000000060 -0.000000117 -0.000000032 25 6 -0.000000159 -0.000000102 -0.000000112 26 6 0.000000220 0.000000242 0.000000081 27 6 0.000000387 0.000000493 0.000000194 28 6 0.000000603 0.000000589 0.000000217 29 6 0.000000524 0.000000535 0.000000233 30 6 0.000000367 0.000000300 0.000000032 31 6 0.000000258 0.000000119 0.000000025 32 1 -0.000000570 0.000000460 0.000000878 33 1 -0.000000299 0.000000238 0.000000472 34 1 0.000000069 0.000000117 0.000000066 35 1 0.000000147 -0.000000214 -0.000000364 36 1 -0.000000314 -0.000000791 -0.000000618 37 1 -0.000000496 -0.000000675 -0.000000387 38 1 -0.000000566 -0.000000589 -0.000000226 39 1 0.000000017 0.000000068 0.000000087 40 1 0.000000094 -0.000000021 -0.000000079 41 1 0.000000438 0.000000531 0.000000253 42 1 0.000000640 0.000000650 0.000000238 43 1 0.000000351 0.000000224 -0.000000011 44 1 -0.000000257 -0.000000106 0.000000042 45 1 -0.000000316 -0.000000139 0.000000062 46 1 0.000000543 0.000000073 -0.000000326 47 1 0.000000539 -0.000000194 -0.000000583 48 1 0.000000620 0.000000084 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000878 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000041 Search for a local minimum. Step number 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 33 DE= -1.91D-11 DEPred=-1.19D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00226 0.00293 0.00308 0.00430 0.00783 Eigenvalues --- 0.01003 0.01127 0.01353 0.01483 0.01649 Eigenvalues --- 0.01822 0.01930 0.01996 0.02121 0.02130 Eigenvalues --- 0.02176 0.02187 0.02218 0.02222 0.02230 Eigenvalues --- 0.02237 0.02239 0.02248 0.02252 0.02264 Eigenvalues --- 0.02277 0.02287 0.02297 0.02304 0.02326 Eigenvalues --- 0.02509 0.02521 0.02563 0.03218 0.03407 Eigenvalues --- 0.04304 0.04757 0.04970 0.05114 0.05443 Eigenvalues --- 0.05563 0.05633 0.05964 0.06548 0.06794 Eigenvalues --- 0.07285 0.08241 0.09019 0.09480 0.12672 Eigenvalues --- 0.15466 0.15691 0.15892 0.15927 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16015 0.16056 0.16410 0.17130 0.17498 Eigenvalues --- 0.19142 0.19539 0.20929 0.22004 0.22050 Eigenvalues --- 0.22475 0.22970 0.23278 0.23553 0.23703 Eigenvalues --- 0.24045 0.24580 0.24876 0.24980 0.25001 Eigenvalues --- 0.25038 0.25328 0.25427 0.25861 0.26538 Eigenvalues --- 0.27891 0.28889 0.29512 0.30307 0.30910 Eigenvalues --- 0.32567 0.33562 0.34236 0.34574 0.34636 Eigenvalues --- 0.34727 0.34946 0.34980 0.35055 0.35471 Eigenvalues --- 0.35532 0.35564 0.35574 0.35592 0.35665 Eigenvalues --- 0.35830 0.35925 0.36079 0.36213 0.37360 Eigenvalues --- 0.39268 0.39301 0.40290 0.42377 0.42812 Eigenvalues --- 0.43407 0.43947 0.45699 0.46096 0.46880 Eigenvalues --- 0.47101 0.47242 0.47261 0.47707 0.48092 Eigenvalues --- 0.48443 0.48861 0.49994 0.51681 0.52263 Eigenvalues --- 0.53085 0.53930 0.55558 0.59334 0.61507 Eigenvalues --- 0.65715 0.69847 1.30022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.49078378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26098016D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 -0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 0.00000 0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A58 2.09652 0.00000 0.00000 -0.00000 -0.00000 2.09651 A59 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A60 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A61 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08219 -0.00000 0.00000 -0.00000 -0.00000 2.08219 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.10458 0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A69 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A70 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A71 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A72 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A73 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A74 2.13868 -0.00000 0.00000 -0.00000 -0.00000 2.13868 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A77 2.12373 -0.00000 0.00000 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-0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.957923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972943 7.928202 6.664831 2 9 0 -2.016162 10.804508 2.820273 3 9 0 2.344737 9.414251 -0.075978 4 8 0 1.087827 8.427466 4.442848 5 7 0 1.127859 11.183916 5.098876 6 7 0 2.113229 10.903748 5.981233 7 7 0 2.743691 12.571490 4.596211 8 7 0 -0.486051 7.382791 6.488519 9 7 0 3.760035 4.253318 12.002156 10 6 0 3.054918 11.759030 5.639465 11 6 0 1.526696 12.177247 4.283549 12 6 0 -0.105715 10.428684 5.104398 13 6 0 -0.056824 9.192870 4.166627 14 6 0 -1.345883 8.330514 4.365776 15 6 0 -1.351008 7.105463 3.440787 16 6 0 -1.469449 7.876111 5.796964 17 6 0 -2.189793 7.236963 8.030570 18 6 0 -0.870080 7.019973 7.764920 19 6 0 2.981398 4.724906 11.288181 20 6 0 0.124261 6.439269 8.684709 21 6 0 -0.111560 6.383585 10.062090 22 6 0 0.818902 5.820980 10.917636 23 6 0 2.013440 5.307989 10.404199 24 6 0 2.263975 5.367276 9.031239 25 6 0 1.324868 5.929064 8.182996 26 6 0 0.055934 9.654896 2.717218 27 6 0 1.166447 9.314384 1.949499 28 6 0 1.262917 9.758393 0.642233 29 6 0 0.289385 10.541647 0.048766 30 6 0 -0.823596 10.889380 0.803623 31 6 0 -0.916902 10.443660 2.108421 32 1 0 3.998558 11.804300 6.164323 33 1 0 0.904288 12.576082 3.495519 34 1 0 0.953508 8.014713 5.316064 35 1 0 -2.208345 8.957920 4.130491 36 1 0 -2.739655 7.013066 8.931714 37 1 0 -1.023461 6.799385 10.475491 38 1 0 0.630580 5.783620 11.984239 39 1 0 3.191685 4.971081 8.634999 40 1 0 1.514423 5.970968 7.117701 41 1 0 1.950172 8.707160 2.381131 42 1 0 0.405462 10.868396 -0.977345 43 1 0 -1.620077 11.499992 0.395496 44 1 0 -0.926503 11.086830 4.818672 45 1 0 -0.258430 10.105035 6.133489 46 1 0 -0.459428 6.501156 3.614688 47 1 0 -2.233416 6.489512 3.626976 48 1 0 -1.363275 7.411817 2.393476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895834 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655784 4.232945 4.793053 0.000000 5 N 5.465205 3.901390 5.602822 2.833725 0.000000 6 N 5.932143 5.201286 6.241955 3.090316 1.352036 7 N 7.649785 5.378882 5.653023 4.465237 2.188366 8 N 2.552095 5.244561 7.431878 2.784458 4.357106 9 N 9.344774 12.672392 13.210587 9.039211 10.129996 10 C 7.215380 5.880034 6.218411 4.049773 2.082438 11 C 6.631111 4.071538 5.225784 3.778736 1.345561 12 C 4.111977 3.001379 5.819801 2.422203 1.446413 13 C 4.042791 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875741 2.436859 3.846913 15 C 3.701625 3.809253 5.599703 2.949531 5.052507 16 C 1.736779 4.211305 7.169751 2.945723 4.263205 17 C 1.719412 6.317018 9.540370 5.003183 5.931280 18 C 2.541084 6.331331 8.806095 4.104948 5.332727 19 C 8.190888 11.560391 12.310134 8.009566 9.135750 20 C 3.986164 7.617633 9.514761 4.782758 6.031343 21 C 4.702629 8.695744 10.862723 6.098512 7.015186 22 C 6.074934 9.921715 11.666161 6.984910 7.919249 23 C 6.761095 10.196340 11.260784 6.791583 7.966005 24 C 6.291545 9.298342 9.966239 5.639275 7.112492 25 C 4.977204 7.980679 9.022046 4.504099 6.096235 26 C 5.266803 2.371879 3.619181 2.355671 3.026420 27 C 6.425760 3.620458 2.345400 2.647564 3.662678 28 C 7.587081 4.073153 1.343352 4.030719 4.681028 29 C 7.825931 3.614678 2.347564 4.941177 5.159376 30 C 6.909560 2.344417 3.603893 4.791505 4.726957 31 C 5.596043 1.358424 4.058273 3.678795 3.697546 32 H 7.992276 6.954071 6.883953 4.779001 3.124255 33 H 6.832294 3.481875 4.982737 4.259359 2.135149 34 H 4.152550 4.778166 5.741806 0.975147 3.181417 35 H 2.840388 2.272332 6.215559 3.353162 4.125904 36 H 2.455740 7.228291 10.618628 6.066306 6.858886 37 H 4.426719 8.696483 11.380500 6.595526 7.263627 38 H 6.773530 10.779278 12.710966 8.004472 8.764629 39 H 7.115389 9.744823 9.815305 5.826401 7.440623 40 H 4.916534 7.368584 8.018393 3.656666 5.603563 41 H 6.572208 4.508162 2.587091 2.252231 3.767845 42 H 8.857833 4.504470 2.586076 5.983499 6.127142 43 H 7.341150 2.553453 4.504704 5.757970 5.456449 44 H 4.192034 2.293612 6.120141 3.357229 2.075655 45 H 3.519873 3.815270 6.768393 2.735857 2.038678 46 H 4.202093 4.644712 5.474530 2.605862 5.162416 47 H 3.441699 4.395129 6.574607 3.930899 5.958363 48 H 4.593709 3.481202 4.884393 3.352517 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405762 6.398021 0.000000 9 N 9.120949 11.183602 7.630402 0.000000 10 C 1.317228 1.358431 5.693050 9.864924 0.000000 11 C 2.201806 1.316914 5.647996 11.285094 2.085397 12 C 2.432742 3.601248 3.367182 10.032857 3.470694 13 C 3.305908 4.409365 2.975199 10.018139 4.293875 14 C 4.603986 5.896065 2.478615 10.050285 5.722242 15 C 5.734263 6.926689 3.180209 10.370850 6.775105 16 C 4.694265 6.421756 1.299494 8.886875 5.964207 17 C 6.013410 8.036869 2.302590 7.750877 7.326217 18 C 5.212042 7.342984 1.381418 6.859046 6.510133 19 C 8.191185 10.315418 6.490324 1.156906 9.021768 20 C 5.585370 7.821852 2.466975 5.385414 6.794271 21 C 6.483437 8.736044 3.729485 4.826090 7.647326 22 C 7.202631 9.446407 4.874344 3.504855 8.253441 23 C 7.133380 9.328689 5.087711 2.591600 8.087230 24 C 6.322799 8.473506 4.253278 3.507912 7.279027 25 C 5.496977 7.681140 2.874718 4.829508 6.591746 26 C 4.055352 4.388755 4.436093 11.362547 4.686236 27 C 4.435916 4.483472 5.202356 11.549762 4.812324 28 C 5.526282 5.073475 6.548392 12.868151 5.673284 29 C 6.217048 5.551859 7.214575 13.945323 6.355007 30 C 5.952545 5.471632 6.687910 13.800512 6.259755 31 C 4.938830 4.910876 5.360953 12.572990 5.474836 32 H 2.097375 2.149941 6.306074 9.547488 1.080732 33 H 3.230636 2.143583 6.153159 12.238732 3.144724 34 H 3.183382 4.948450 1.961201 8.168753 4.305858 35 H 5.087975 6.147963 3.317774 10.941570 6.150216 36 H 6.884275 8.930832 3.344343 7.699987 8.181697 37 H 6.847114 9.059501 4.065110 5.629831 8.038557 38 H 8.028079 10.252970 5.831565 3.483623 9.046496 39 H 6.588026 8.618511 4.893819 3.489406 7.420794 40 H 5.097298 7.171883 2.528045 5.643669 6.169276 41 H 4.220465 4.524301 4.955782 10.755298 4.599034 42 H 7.165160 6.279519 8.287543 14.949243 7.182967 43 H 6.744889 6.151145 7.440584 14.702872 7.030070 44 H 3.259607 3.965353 4.086844 10.966447 4.120348 45 H 2.507168 4.178439 2.754718 9.210424 3.736045 46 H 5.621558 6.933420 3.006143 9.654340 6.640451 47 H 6.627317 7.918426 3.469821 10.538770 7.732038 48 H 6.095216 6.952801 4.188048 11.338041 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380489 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891895 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975743 2.527324 1.506669 2.481833 17 C 7.229029 4.805512 4.827545 3.916472 4.667650 18 C 6.667980 4.391121 4.281423 3.673975 4.351635 19 C 10.330461 8.961167 8.939241 8.924431 9.274610 20 C 7.366236 5.365347 5.294165 4.938757 5.488073 21 C 8.345174 6.398559 6.530816 6.145086 6.774879 22 C 9.214891 7.475265 7.596885 7.342406 7.890607 23 C 9.213359 7.668130 7.634501 7.542100 7.939744 24 C 8.334258 6.830327 6.609518 6.601394 6.880592 25 C 7.367918 5.636569 5.356559 5.241283 5.570707 26 C 3.313425 2.514658 1.525440 2.537089 3.000441 27 C 3.711273 3.579587 2.535115 3.621904 3.666177 28 C 4.379454 4.715227 3.805638 4.765442 4.658599 29 C 4.705265 5.072306 4.346934 5.118572 5.099417 30 C 4.392307 4.384548 3.843940 4.416956 4.642286 31 C 3.702388 3.103889 2.557425 3.121708 3.620388 32 H 3.128339 4.456548 5.220774 6.623066 7.623292 33 H 1.080487 2.867039 3.580536 4.883181 5.917519 34 H 4.326814 2.644619 1.931329 2.507983 3.107120 35 H 4.933358 2.744576 2.164613 1.092171 2.154604 36 H 8.153279 5.766493 5.886866 4.952380 5.664553 37 H 8.588646 6.546961 6.816519 6.306896 7.048973 38 H 10.048986 8.333724 8.556318 8.272488 8.869303 39 H 8.581151 7.288582 6.952889 7.078247 7.222983 40 H 6.822791 5.152617 4.643093 4.617564 4.797652 41 H 3.979954 3.821845 2.729825 3.865832 3.819175 42 H 5.535997 6.119007 5.429691 6.169035 6.063394 43 H 5.047554 5.061102 4.689136 5.087621 5.353324 44 H 2.737434 1.090178 2.183709 2.824583 4.234390 45 H 3.301971 1.089541 2.177438 2.730621 4.176339 46 H 6.050626 4.215427 2.777058 2.167138 1.091028 47 H 6.849807 4.714548 3.512396 2.173207 1.092111 48 H 5.885034 4.246415 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718346 3.028924 2.501465 3.717648 1.398531 22 C 5.973391 4.403681 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540149 4.932862 3.762615 2.453798 2.418187 25 C 4.158407 3.753222 2.486497 3.719713 1.397670 26 C 3.869845 6.254710 5.768849 10.311380 6.779077 27 C 4.880529 7.249789 6.575020 10.562592 7.396992 28 C 6.130258 8.536178 7.923465 11.900646 8.774654 29 C 6.575740 8.987572 8.560700 12.938542 9.562233 30 C 5.867739 8.211905 7.964554 12.743809 9.100189 31 C 4.528020 6.853831 6.612096 11.496473 7.769604 32 H 6.742754 7.914489 7.011087 8.798089 7.081391 33 H 5.746390 7.658081 7.228175 11.255262 8.074442 34 H 2.474106 4.225374 3.211212 7.113463 3.810177 35 H 2.119766 4.262939 4.330781 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596898 2.931257 37 H 4.821500 2.743984 2.723853 4.582883 2.157278 38 H 6.860832 5.069341 4.645772 2.670527 3.401931 39 H 6.182218 5.870252 4.631730 2.672863 3.401049 40 H 3.778546 4.019613 2.684242 4.593212 2.146479 41 H 4.904321 7.156602 6.307584 9.811082 6.943514 42 H 7.639393 10.053118 9.636627 13.957831 10.632570 43 H 6.506232 8.763123 8.656874 13.628130 9.867354 44 H 3.400083 5.170461 5.022240 9.879287 6.135974 45 H 2.558891 3.943972 3.543063 8.124846 4.482524 46 H 2.770013 4.799540 4.202646 8.595165 5.103885 47 H 2.686102 4.466791 4.388924 9.434097 5.580487 48 H 3.436651 5.700047 5.408253 10.257264 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042180 9.084486 9.045281 7.945187 6.735484 27 C 8.719920 9.630791 9.394177 8.181398 7.095208 28 C 10.100110 11.012914 10.754783 9.521526 8.457583 29 C 10.849741 11.861594 11.730240 10.552628 9.408180 30 C 10.321258 11.431523 11.461752 10.378843 9.147446 31 C 8.966249 10.098735 10.187343 9.154948 7.893515 32 H 7.840269 8.276733 8.007453 7.256946 6.763288 33 H 9.082885 10.036259 10.088868 9.190203 8.144457 34 H 5.130274 6.017325 5.859943 4.746449 3.564708 35 H 6.797614 8.066595 8.396718 7.543984 6.170929 36 H 2.929313 4.245973 5.259982 5.268287 4.272703 37 H 1.084137 2.132386 3.384096 3.865752 3.395237 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285341 9.081945 8.713667 7.448304 6.463007 42 H 11.926859 12.928183 12.768840 11.571005 10.447687 43 H 11.040664 12.203082 12.317365 11.281494 10.017639 44 H 7.090704 8.244573 8.557826 7.787052 6.556668 45 H 5.413378 6.511669 6.812636 6.099659 4.913863 46 H 6.457850 7.445121 7.323673 6.167791 4.937656 47 H 6.776738 7.932043 8.084710 7.119832 5.807996 48 H 7.837837 8.941698 8.944271 7.835624 6.553108 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660985 5.655553 6.493300 7.263078 7.268243 33 H 3.139870 3.619057 4.026069 4.049338 3.616193 34 H 3.201537 3.615003 4.998084 5.879701 5.637723 35 H 2.758637 4.033982 4.985816 5.040568 4.088535 36 H 7.308526 8.324964 9.605879 10.026602 9.206680 37 H 8.337256 9.154969 10.520276 11.155478 10.503001 38 H 10.059556 10.651265 12.034940 12.853434 12.376978 39 H 8.172588 8.225679 9.514348 10.638513 10.605621 40 H 5.921382 6.165211 7.505966 8.506566 8.338146 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726119 3.969150 4.899076 4.952535 4.021217 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319205 3.651106 4.734084 5.440780 5.224098 47 H 4.011040 4.727885 5.640800 5.965560 5.414586 48 H 2.674017 3.196306 3.933212 4.245560 3.861648 31 32 33 34 35 31 C 0.000000 32 H 6.516397 0.000000 33 H 3.128577 4.158446 0.000000 34 H 4.437025 4.934860 4.911506 0.000000 35 H 2.822059 7.124886 4.814849 3.506072 0.000000 36 H 7.851671 8.718825 8.589394 5.264569 5.207350 37 H 9.126881 8.297953 9.263177 5.657307 6.806045 38 H 11.029164 9.025702 10.875239 7.038936 8.934038 39 H 9.456524 7.310826 9.459518 5.028764 8.083675 40 H 7.142073 6.411523 7.557777 2.781621 5.630658 41 H 3.363022 5.301010 4.159843 3.175949 4.518452 42 H 3.383933 8.049203 4.813682 6.931872 6.047470 43 H 2.131760 8.058599 4.140112 6.556103 4.556136 44 H 2.785537 5.155751 2.705623 3.635896 2.578560 45 H 4.092606 4.583710 3.796955 2.550769 3.021596 46 H 4.245169 7.382250 6.227250 2.679912 3.059485 47 H 4.435595 8.574533 6.849000 3.916088 2.519364 48 H 3.077755 7.890656 5.746823 3.777895 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318238 0.000000 38 H 4.710407 2.458445 0.000000 39 H 6.280011 4.949500 4.293819 0.000000 40 H 4.740653 4.289741 4.949694 2.472888 0.000000 41 H 8.232532 8.831804 10.124628 7.389893 5.487415 42 H 11.088047 12.237897 13.925096 11.616305 9.525984 43 H 9.708397 11.138130 13.116452 11.561537 9.251120 44 H 6.066317 7.098675 9.049525 8.302181 6.116837 45 H 4.852507 5.510497 7.327772 6.672206 4.604584 46 H 5.807948 6.890406 8.470677 6.393378 4.055649 47 H 5.354496 6.961477 8.862540 7.537749 5.147849 48 H 6.693429 8.112306 9.930218 8.103176 5.716248 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458665 5.951105 4.496246 0.000000 45 H 4.572983 7.182439 6.060078 1.771719 0.000000 46 H 3.492032 6.395904 6.057941 4.764046 4.401444 47 H 4.896173 6.880267 5.993626 4.925799 4.822363 48 H 3.557667 5.141868 4.557525 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208826721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000033 0.000007 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2640. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1285 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 117. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1159. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000153 -0.000000573 -0.000000512 2 9 0.000000043 -0.000000056 -0.000000179 3 9 0.000000765 0.000000809 0.000000343 4 8 0.000000278 0.000000174 0.000000112 5 7 -0.000000454 0.000000289 0.000000344 6 7 -0.000000346 0.000000241 0.000000635 7 7 -0.000000419 0.000000463 0.000000796 8 7 -0.000000063 -0.000000179 -0.000000427 9 7 -0.000000430 -0.000000142 0.000000047 10 6 -0.000000427 0.000000327 0.000000650 11 6 -0.000000431 0.000000114 0.000000548 12 6 -0.000000130 -0.000000051 0.000000035 13 6 -0.000000071 0.000000108 0.000000111 14 6 0.000000210 -0.000000128 -0.000000265 15 6 0.000000405 -0.000000014 -0.000000368 16 6 0.000000109 -0.000000318 -0.000000278 17 6 -0.000000277 -0.000000563 -0.000000556 18 6 -0.000000120 -0.000000418 -0.000000255 19 6 -0.000000293 -0.000000194 0.000000053 20 6 -0.000000214 -0.000000333 -0.000000249 21 6 -0.000000392 -0.000000544 -0.000000188 22 6 -0.000000516 -0.000000470 -0.000000225 23 6 -0.000000251 -0.000000284 -0.000000026 24 6 -0.000000106 -0.000000034 -0.000000040 25 6 0.000000093 -0.000000156 -0.000000164 26 6 0.000000295 0.000000213 0.000000079 27 6 0.000000472 0.000000423 0.000000200 28 6 0.000000449 0.000000652 0.000000363 29 6 0.000000539 0.000000517 0.000000134 30 6 0.000000382 0.000000291 0.000000085 31 6 0.000000231 0.000000186 -0.000000049 32 1 -0.000000569 0.000000459 0.000000876 33 1 -0.000000247 0.000000322 0.000000499 34 1 0.000000146 0.000000112 -0.000000005 35 1 0.000000113 -0.000000257 -0.000000306 36 1 -0.000000316 -0.000000784 -0.000000626 37 1 -0.000000519 -0.000000739 -0.000000353 38 1 -0.000000627 -0.000000626 -0.000000215 39 1 0.000000071 0.000000116 0.000000060 40 1 0.000000152 0.000000028 -0.000000067 41 1 0.000000438 0.000000546 0.000000282 42 1 0.000000634 0.000000646 0.000000262 43 1 0.000000321 0.000000226 0.000000014 44 1 -0.000000267 -0.000000148 0.000000085 45 1 -0.000000359 -0.000000153 0.000000060 46 1 0.000000606 0.000000061 -0.000000316 47 1 0.000000609 -0.000000180 -0.000000602 48 1 0.000000633 0.000000023 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000876 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000055 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 34 DE= 0.00D+00 DEPred=-1.96D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00254 0.00258 0.00303 0.00352 0.00792 Eigenvalues --- 0.01002 0.01132 0.01408 0.01561 0.01655 Eigenvalues --- 0.01822 0.01928 0.01990 0.02122 0.02130 Eigenvalues --- 0.02177 0.02187 0.02218 0.02222 0.02230 Eigenvalues --- 0.02238 0.02239 0.02248 0.02264 0.02270 Eigenvalues --- 0.02279 0.02283 0.02297 0.02305 0.02327 Eigenvalues --- 0.02511 0.02530 0.02561 0.03213 0.03413 Eigenvalues --- 0.04358 0.04759 0.04957 0.05124 0.05461 Eigenvalues --- 0.05566 0.05633 0.05964 0.06538 0.06846 Eigenvalues --- 0.07295 0.08241 0.09047 0.09538 0.12719 Eigenvalues --- 0.15533 0.15761 0.15893 0.15982 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16008 Eigenvalues --- 0.16018 0.16063 0.16444 0.17178 0.17503 Eigenvalues --- 0.19213 0.19575 0.20952 0.22030 0.22291 Eigenvalues --- 0.22594 0.22969 0.23364 0.23570 0.23738 Eigenvalues --- 0.24105 0.24578 0.24941 0.24979 0.25009 Eigenvalues --- 0.25070 0.25389 0.25408 0.25868 0.26761 Eigenvalues --- 0.28042 0.28896 0.29514 0.30364 0.30910 Eigenvalues --- 0.32653 0.33768 0.34275 0.34583 0.34708 Eigenvalues --- 0.34748 0.34955 0.35057 0.35097 0.35474 Eigenvalues --- 0.35533 0.35567 0.35587 0.35593 0.35666 Eigenvalues --- 0.35841 0.35952 0.36082 0.36242 0.37497 Eigenvalues --- 0.39314 0.39376 0.40454 0.42421 0.42809 Eigenvalues --- 0.43424 0.44092 0.46089 0.46136 0.46896 Eigenvalues --- 0.47113 0.47235 0.47276 0.47866 0.48111 Eigenvalues --- 0.48480 0.48931 0.50141 0.51684 0.52275 Eigenvalues --- 0.53090 0.53925 0.55582 0.59399 0.61486 Eigenvalues --- 0.66098 0.69529 1.30228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.05217769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45445 0.54555 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 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2.61156 -0.00000 -0.00000 0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.86977 0.00000 -0.00000 0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 0.00000 -0.00000 1.90964 A4 2.10699 0.00000 -0.00000 0.00000 -0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 0.00000 -0.00000 0.00000 -0.00000 1.78969 A7 1.78750 0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96172 0.00000 0.00000 -0.00000 0.00000 1.96173 A9 2.00845 -0.00000 0.00000 -0.00000 0.00000 2.00845 A10 2.12399 0.00000 -0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 0.00000 1.96770 A16 1.90274 0.00000 0.00000 -0.00000 0.00000 1.90274 A17 1.85277 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 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.180590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972945 7.928204 6.664834 2 9 0 -2.016161 10.804513 2.820272 3 9 0 2.344734 9.414240 -0.075978 4 8 0 1.087825 8.427466 4.442849 5 7 0 1.127863 11.183916 5.098875 6 7 0 2.113233 10.903746 5.981232 7 7 0 2.743702 12.571479 4.596203 8 7 0 -0.486053 7.382796 6.488522 9 7 0 3.760039 4.253322 12.002154 10 6 0 3.054926 11.759021 5.639460 11 6 0 1.526704 12.177242 4.283544 12 6 0 -0.105713 10.428687 5.104398 13 6 0 -0.056825 9.192873 4.166628 14 6 0 -1.345885 8.330519 4.365779 15 6 0 -1.351014 7.105467 3.440791 16 6 0 -1.469451 7.876116 5.796967 17 6 0 -2.189796 7.236963 8.030571 18 6 0 -0.870082 7.019974 7.764923 19 6 0 2.981401 4.724909 11.288180 20 6 0 0.124260 6.439270 8.684711 21 6 0 -0.111575 6.383556 10.062088 22 6 0 0.818889 5.820952 10.917633 23 6 0 2.013441 5.307992 10.404199 24 6 0 2.263990 5.367309 9.031242 25 6 0 1.324881 5.929096 8.183001 26 6 0 0.055933 9.654896 2.717219 27 6 0 1.166444 9.314380 1.949500 28 6 0 1.262915 9.758386 0.642232 29 6 0 0.289383 10.541641 0.048764 30 6 0 -0.823596 10.889378 0.803622 31 6 0 -0.916902 10.443661 2.108421 32 1 0 3.998567 11.804289 6.164316 33 1 0 0.904298 12.576078 3.495513 34 1 0 0.953507 8.014715 5.316065 35 1 0 -2.208347 8.957926 4.130496 36 1 0 -2.739659 7.013064 8.931715 37 1 0 -1.023487 6.799331 10.475488 38 1 0 0.630557 5.783568 11.984233 39 1 0 3.191710 4.971138 8.635005 40 1 0 1.514446 5.971022 7.117708 41 1 0 1.950169 8.707155 2.381132 42 1 0 0.405461 10.868388 -0.977347 43 1 0 -1.620076 11.499990 0.395494 44 1 0 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6.317023 9.540369 5.003183 5.931286 18 C 2.541085 6.331334 8.806093 4.104949 5.332730 19 C 8.190889 11.560392 12.310129 8.009564 9.135747 20 C 3.986164 7.617636 9.514758 4.782758 6.031344 21 C 4.702628 8.695757 10.862729 6.098522 7.015208 22 C 6.074934 9.921725 11.666165 6.984917 7.919268 23 C 6.761096 10.196341 11.260779 6.791582 7.966003 24 C 6.291547 9.298334 9.966225 5.639262 7.112470 25 C 4.977206 7.980671 9.022032 4.504085 6.096211 26 C 5.266805 2.371879 3.619181 2.355671 3.026421 27 C 6.425761 3.620458 2.345400 2.647563 3.662679 28 C 7.587081 4.073153 1.343353 4.030718 4.681029 29 C 7.825932 3.614677 2.347564 4.941176 5.159378 30 C 6.909563 2.344417 3.603893 4.791504 4.726959 31 C 5.596047 1.358424 4.058273 3.678795 3.697548 32 H 7.992280 6.954073 6.883951 4.778996 3.124255 33 H 6.832301 3.481878 4.982733 4.259355 2.135149 34 H 4.152552 4.778166 5.741805 0.975147 3.181416 35 H 2.840389 2.272334 6.215560 3.353163 4.125904 36 H 2.455739 7.228296 10.618627 6.066307 6.858892 37 H 4.426718 8.696506 11.380514 6.595544 7.263668 38 H 6.773530 10.779294 12.710975 8.004484 8.764659 39 H 7.115391 9.744809 9.815282 5.826380 7.440585 40 H 4.916537 7.368566 8.018370 3.656637 5.603517 41 H 6.572208 4.508162 2.587091 2.252230 3.767845 42 H 8.857835 4.504470 2.586076 5.983498 6.127144 43 H 7.341153 2.553453 4.504704 5.757969 5.456451 44 H 4.192042 2.293614 6.120141 3.357229 2.075655 45 H 3.519879 3.815271 6.768394 2.735858 2.038678 46 H 4.202090 4.644711 5.474526 2.605862 5.162415 47 H 3.441693 4.395130 6.574606 3.930899 5.958363 48 H 4.593705 3.481201 4.884393 3.352519 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405760 6.398018 0.000000 9 N 9.120944 11.183595 7.630402 0.000000 10 C 1.317228 1.358431 5.693047 9.864917 0.000000 11 C 2.201806 1.316914 5.647994 11.285089 2.085397 12 C 2.432742 3.601248 3.367182 10.032857 3.470694 13 C 3.305907 4.409362 2.975199 10.018138 4.293873 14 C 4.603985 5.896063 2.478615 10.050285 5.722240 15 C 5.734263 6.926685 3.180210 10.370850 6.775103 16 C 4.694265 6.421755 1.299494 8.886875 5.964206 17 C 6.013414 8.036875 2.302590 7.750878 7.326222 18 C 5.212044 7.342985 1.381418 6.859046 6.510134 19 C 8.191181 10.315412 6.490325 1.156906 9.021761 20 C 5.585370 7.821852 2.466975 5.385415 6.794270 21 C 6.483461 8.736069 3.729488 4.826090 7.647351 22 C 7.202651 9.446428 4.874346 3.504855 8.253462 23 C 7.133377 9.328685 5.087712 2.591600 8.087225 24 C 6.322771 8.473475 4.253275 3.507912 7.278994 25 C 5.496947 7.681109 2.874714 4.829508 6.591713 26 C 4.055353 4.388752 4.436093 11.362545 4.686235 27 C 4.435916 4.483467 5.202354 11.549758 4.812321 28 C 5.526283 5.073471 6.548391 12.868146 5.673282 29 C 6.217050 5.551858 7.214574 13.945320 6.355007 30 C 5.952547 5.471632 6.687910 13.800510 6.259756 31 C 4.938832 4.910876 5.360953 12.572989 5.474836 32 H 2.097375 2.149941 6.306071 9.547479 1.080732 33 H 3.230636 2.143583 6.153158 12.238728 3.144724 34 H 3.183380 4.948444 1.961201 8.168751 4.305853 35 H 5.087975 6.147962 3.317773 10.941569 6.150215 36 H 6.884280 8.930840 3.344343 7.699990 8.181703 37 H 6.847158 9.059548 4.065116 5.629830 8.038603 38 H 8.028112 10.253006 5.831568 3.483623 9.046533 39 H 6.587979 8.618459 4.893815 3.489406 7.420739 40 H 5.097243 7.171826 2.528038 5.643668 6.169216 41 H 4.220464 4.524294 4.955780 10.755293 4.599030 42 H 7.165162 6.279518 8.287542 14.949239 7.182968 43 H 6.744891 6.151146 7.440584 14.702870 7.030072 44 H 3.259607 3.965355 4.086845 10.966448 4.120349 45 H 2.507168 4.178440 2.754719 9.210424 3.736046 46 H 5.621557 6.933414 3.006144 9.654341 6.640446 47 H 6.627316 7.918423 3.469821 10.538769 7.732035 48 H 6.095217 6.952798 4.188049 11.338041 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380487 1.552108 0.000000 14 C 4.801646 2.546742 1.563647 0.000000 15 C 5.891892 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975745 2.527324 1.506669 2.481832 17 C 7.229035 4.805518 4.827546 3.916472 4.667647 18 C 6.667982 4.391125 4.281425 3.673975 4.351634 19 C 10.330457 8.961167 8.939240 8.924431 9.274610 20 C 7.366237 5.365350 5.294166 4.938757 5.488073 21 C 8.345197 6.398578 6.530827 6.145089 6.774875 22 C 9.214910 7.475280 7.596894 7.342409 7.890604 23 C 9.213356 7.668131 7.634500 7.542100 7.939744 24 C 8.334232 6.830311 6.609508 6.601391 6.880596 25 C 7.367891 5.636552 5.356547 5.241279 5.570711 26 C 3.313423 2.514659 1.525440 2.537089 3.000441 27 C 3.711270 3.579587 2.535115 3.621904 3.666176 28 C 4.379451 4.715227 3.805638 4.765442 4.658598 29 C 4.705264 5.072306 4.346934 5.118572 5.099416 30 C 4.392307 4.384549 3.843940 4.416956 4.642285 31 C 3.702388 3.103890 2.557425 3.121708 3.620387 32 H 3.128339 4.456548 5.220772 6.623064 7.623289 33 H 1.080487 2.867040 3.580535 4.883181 5.917517 34 H 4.326810 2.644619 1.931329 2.507983 3.107121 35 H 4.933358 2.744575 2.164613 1.092171 2.154604 36 H 8.153287 5.766499 5.886868 4.952380 5.664549 37 H 8.588689 6.546995 6.816538 6.306903 7.048969 38 H 10.049019 8.333749 8.556331 8.272493 8.869298 39 H 8.581107 7.288555 6.952871 7.078242 7.222989 40 H 6.822741 5.152583 4.643069 4.617558 4.797661 41 H 3.979949 3.821845 2.729825 3.865831 3.819174 42 H 5.535996 6.119008 5.429691 6.169035 6.063392 43 H 5.047556 5.061103 4.689136 5.087621 5.353322 44 H 2.737435 1.090178 2.183709 2.824584 4.234390 45 H 3.301972 1.089541 2.177438 2.730620 4.176339 46 H 6.050621 4.215426 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173207 1.092111 48 H 5.885033 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028922 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198292 4.267478 1.434696 2.793822 24 C 5.540147 4.932865 3.762616 2.453798 2.418187 25 C 4.158405 3.753226 2.486497 3.719713 1.397670 26 C 3.869846 6.254711 5.768850 10.311378 6.779077 27 C 4.880528 7.249789 6.575020 10.562588 7.396991 28 C 6.130257 8.536178 7.923464 11.900642 8.774652 29 C 6.575740 8.987573 8.560701 12.938539 9.562232 30 C 5.867740 8.211908 7.964556 12.743808 9.100189 31 C 4.528021 6.853834 6.612098 11.496472 7.769605 32 H 6.742753 7.914494 7.011088 8.798081 7.081389 33 H 5.746392 7.658088 7.228178 11.255259 8.074443 34 H 2.474106 4.225375 3.211213 7.113461 3.810177 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821505 2.743979 2.723854 4.582883 2.157278 38 H 6.860835 5.069338 4.645773 2.670527 3.401931 39 H 6.182215 5.870256 4.631731 2.672863 3.401049 40 H 3.778542 4.019619 2.684243 4.593211 2.146479 41 H 4.904320 7.156601 6.307582 9.811077 6.943512 42 H 7.639393 10.053119 9.636627 13.957828 10.632569 43 H 6.506233 8.763126 8.656876 13.628129 9.867355 44 H 3.400086 5.170468 5.022245 9.879288 6.135978 45 H 2.558892 3.943979 3.543067 8.124847 4.482527 46 H 2.770012 4.799537 4.202646 8.595165 5.103885 47 H 2.686101 4.466785 4.388921 9.434097 5.580484 48 H 3.436651 5.700044 5.408252 10.257265 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042190 9.084494 9.045280 7.945176 6.735472 27 C 8.719928 9.630797 9.394174 8.181385 7.095195 28 C 10.100117 11.012920 10.754780 9.521513 8.457570 29 C 10.849750 11.861601 11.730238 10.552616 9.408168 30 C 10.321269 11.431532 11.461751 10.378833 9.147436 31 C 8.966260 10.098744 10.187343 9.154938 7.893505 32 H 7.840295 8.276756 8.007447 7.256909 6.763252 33 H 9.082908 10.036278 10.088866 9.190180 8.144433 34 H 5.130283 6.017332 5.859942 4.746438 3.564694 35 H 6.797618 8.066598 8.396718 7.543981 6.170925 36 H 2.929309 4.245971 5.259985 5.268293 4.272709 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285347 9.081950 8.713663 7.448290 6.462993 42 H 11.926867 12.928190 12.768837 11.570993 10.447675 43 H 11.040675 12.203091 12.317364 11.281485 10.017629 44 H 7.090723 8.244589 8.557827 7.787038 6.556653 45 H 5.413400 6.511686 6.812638 6.099645 4.913846 46 H 6.457846 7.445117 7.323674 6.167796 4.937662 47 H 6.776728 7.932035 8.084709 7.119838 5.808003 48 H 7.837835 8.941697 8.944272 7.835626 6.553111 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660984 5.655550 6.493298 7.263078 7.268244 33 H 3.139868 3.619053 4.026066 4.049337 3.616193 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985817 5.040570 4.088536 36 H 7.308527 8.324964 9.605879 10.026603 9.206682 37 H 8.337274 9.154985 10.520293 11.155496 10.503020 38 H 10.059570 10.651277 12.034951 12.853446 12.376992 39 H 8.172569 8.225657 9.514327 10.638493 10.605603 40 H 5.921359 6.165187 7.505943 8.506545 8.338126 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899076 4.952536 4.021218 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319203 3.651103 4.734080 5.440776 5.224095 47 H 4.011040 4.727885 5.640799 5.965560 5.414586 48 H 2.674017 3.196306 3.933211 4.245559 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516398 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437025 4.934854 4.911502 0.000000 35 H 2.822060 7.124885 4.814850 3.506072 0.000000 36 H 7.851674 8.718831 8.589402 5.264570 5.207349 37 H 9.126901 8.298002 9.263218 5.657323 6.806053 38 H 11.029179 9.025742 10.875270 7.038948 8.934043 39 H 9.456506 7.310764 9.459479 5.028745 8.083669 40 H 7.142053 6.411459 7.557733 2.781592 5.630650 41 H 3.363022 5.301005 4.159838 3.175948 4.518452 42 H 3.383933 8.049203 4.813681 6.931872 6.047472 43 H 2.131760 8.058601 4.140114 6.556103 4.556137 44 H 2.785538 5.155752 2.705625 3.635896 2.578560 45 H 4.092607 4.583711 3.796956 2.550770 3.021595 46 H 4.245166 7.382246 6.227246 2.679913 3.059485 47 H 4.435595 8.574529 6.848999 3.916088 2.519364 48 H 3.077754 7.890655 5.746821 3.777897 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318225 0.000000 38 H 4.710402 2.458444 0.000000 39 H 6.280019 4.949500 4.293819 0.000000 40 H 4.740662 4.289742 4.949694 2.472887 0.000000 41 H 8.232531 8.831819 10.124638 7.389870 5.487389 42 H 11.088048 12.237915 13.925108 11.616284 9.525963 43 H 9.708400 11.138150 13.116467 11.561520 9.251101 44 H 6.066325 7.098710 9.049550 8.302157 6.116807 45 H 4.852514 5.510534 7.327798 6.672181 4.604550 46 H 5.807945 6.890400 8.470672 6.393386 4.055661 47 H 5.354490 6.961463 8.862527 7.537760 5.147866 48 H 6.693425 8.112304 9.930215 8.103181 5.716255 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951105 4.496247 0.000000 45 H 4.572983 7.182440 6.060079 1.771719 0.000000 46 H 3.492029 6.395900 6.057938 4.764046 4.401444 47 H 4.896172 6.880267 5.993626 4.925799 4.822363 48 H 3.557669 5.141866 4.557523 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209756204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000018 -0.000004 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 860 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2414 594. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000081 -0.000000576 -0.000000583 2 9 0.000000110 -0.000000094 -0.000000153 3 9 0.000000709 0.000000839 0.000000392 4 8 0.000000184 0.000000204 0.000000084 5 7 -0.000000325 0.000000157 0.000000365 6 7 -0.000000327 0.000000160 0.000000535 7 7 -0.000000518 0.000000419 0.000000759 8 7 0.000000042 -0.000000284 -0.000000126 9 7 -0.000000268 -0.000000229 0.000000199 10 6 -0.000000529 0.000000373 0.000000748 11 6 -0.000000291 0.000000365 0.000000508 12 6 -0.000000263 -0.000000064 0.000000109 13 6 0.000000096 0.000000084 0.000000017 14 6 0.000000200 -0.000000142 -0.000000273 15 6 0.000000497 -0.000000046 -0.000000402 16 6 -0.000000086 -0.000000240 -0.000000419 17 6 -0.000000084 -0.000000620 -0.000000549 18 6 -0.000000149 -0.000000434 -0.000000214 19 6 -0.000000645 -0.000000007 -0.000000250 20 6 -0.000000178 -0.000000332 -0.000000328 21 6 -0.000000365 -0.000000506 -0.000000314 22 6 -0.000000269 -0.000000523 -0.000000214 23 6 -0.000000202 -0.000000297 -0.000000043 24 6 -0.000000160 -0.000000092 0.000000102 25 6 -0.000000027 -0.000000167 -0.000000013 26 6 0.000000253 0.000000239 0.000000059 27 6 0.000000430 0.000000460 0.000000209 28 6 0.000000586 0.000000592 0.000000267 29 6 0.000000516 0.000000543 0.000000175 30 6 0.000000358 0.000000296 0.000000067 31 6 0.000000167 0.000000177 0.000000040 32 1 -0.000000580 0.000000457 0.000000880 33 1 -0.000000278 0.000000267 0.000000502 34 1 0.000000094 0.000000104 0.000000057 35 1 0.000000140 -0.000000229 -0.000000340 36 1 -0.000000312 -0.000000779 -0.000000617 37 1 -0.000000513 -0.000000652 -0.000000359 38 1 -0.000000592 -0.000000561 -0.000000248 39 1 -0.000000033 0.000000082 0.000000080 40 1 0.000000100 -0.000000029 -0.000000072 41 1 0.000000442 0.000000539 0.000000264 42 1 0.000000642 0.000000651 0.000000238 43 1 0.000000340 0.000000219 0.000000000 44 1 -0.000000270 -0.000000118 0.000000052 45 1 -0.000000333 -0.000000150 0.000000082 46 1 0.000000576 0.000000066 -0.000000319 47 1 0.000000573 -0.000000183 -0.000000590 48 1 0.000000625 0.000000059 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000880 RMS 0.000000368 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 0.000000056 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 35 DE= -8.64D-12 DEPred=-2.18D-11 R= 3.96D-01 Trust test= 3.96D-01 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00294 0.00312 0.00509 0.00787 Eigenvalues --- 0.01006 0.01133 0.01401 0.01524 0.01650 Eigenvalues --- 0.01822 0.01929 0.02000 0.02121 0.02130 Eigenvalues --- 0.02177 0.02188 0.02218 0.02222 0.02231 Eigenvalues --- 0.02238 0.02239 0.02248 0.02264 0.02264 Eigenvalues --- 0.02278 0.02289 0.02297 0.02304 0.02328 Eigenvalues --- 0.02510 0.02532 0.02559 0.03214 0.03419 Eigenvalues --- 0.04340 0.04762 0.04976 0.05124 0.05459 Eigenvalues --- 0.05557 0.05632 0.05969 0.06551 0.06810 Eigenvalues --- 0.07287 0.08243 0.09046 0.09518 0.12702 Eigenvalues --- 0.15506 0.15749 0.15890 0.15956 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16015 0.16057 0.16408 0.17175 0.17493 Eigenvalues --- 0.19219 0.19515 0.20949 0.22029 0.22238 Eigenvalues --- 0.22558 0.22970 0.23352 0.23558 0.23709 Eigenvalues --- 0.24066 0.24576 0.24887 0.24980 0.25004 Eigenvalues --- 0.25038 0.25348 0.25412 0.25865 0.26687 Eigenvalues --- 0.27926 0.28898 0.29511 0.30349 0.30904 Eigenvalues --- 0.32622 0.33681 0.34224 0.34583 0.34675 Eigenvalues --- 0.34732 0.34954 0.35032 0.35062 0.35472 Eigenvalues --- 0.35533 0.35566 0.35578 0.35593 0.35666 Eigenvalues --- 0.35833 0.35943 0.36081 0.36223 0.37480 Eigenvalues --- 0.39253 0.39371 0.40478 0.42432 0.42809 Eigenvalues --- 0.43411 0.43992 0.45879 0.46098 0.46892 Eigenvalues --- 0.47099 0.47248 0.47269 0.47782 0.48085 Eigenvalues --- 0.48466 0.48896 0.50077 0.51676 0.52290 Eigenvalues --- 0.53088 0.53932 0.55588 0.59400 0.61257 Eigenvalues --- 0.65794 0.69203 1.30192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-6.76705454D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15490868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 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0.01280 D103 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00031 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 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 0.000031 0.000004 NO Predicted change in Energy=-2.168247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972936 7.928219 6.664836 2 9 0 -2.016163 10.804501 2.820270 3 9 0 2.344745 9.414258 -0.075974 4 8 0 1.087831 8.427469 4.442850 5 7 0 1.127852 11.183923 5.098874 6 7 0 2.113225 10.903760 5.981228 7 7 0 2.743673 12.571510 4.596210 8 7 0 -0.486049 7.382785 6.488518 9 7 0 3.760027 4.253295 12.002152 10 6 0 3.054907 11.759049 5.639462 11 6 0 1.526680 12.177259 4.283549 12 6 0 -0.105718 10.428684 5.104398 13 6 0 -0.056822 9.192870 4.166627 14 6 0 -1.345878 8.330510 4.365775 15 6 0 -1.350998 7.105457 3.440790 16 6 0 -1.469446 7.876111 5.796964 17 6 0 -2.189787 7.236979 8.030575 18 6 0 -0.870077 7.019976 7.764922 19 6 0 2.981391 4.724887 11.288178 20 6 0 0.124262 6.439267 8.684710 21 6 0 -0.111550 6.383602 10.062092 22 6 0 0.818911 5.820992 10.917638 23 6 0 2.013436 5.307976 10.404197 24 6 0 2.263962 5.367244 9.031235 25 6 0 1.324857 5.929038 8.182993 26 6 0 0.055937 9.654896 2.717218 27 6 0 1.166452 9.314388 1.949501 28 6 0 1.262923 9.758396 0.642235 29 6 0 0.289388 10.541646 0.048766 30 6 0 -0.823595 10.889375 0.803622 31 6 0 -0.916902 10.443656 2.108420 32 1 0 3.998548 11.804324 6.164318 33 1 0 0.904268 12.576091 3.495521 34 1 0 0.953512 8.014714 5.316065 35 1 0 -2.208342 8.957913 4.130487 36 1 0 -2.739648 7.013090 8.931723 37 1 0 -1.023440 6.799421 10.475496 38 1 0 0.630597 5.783646 11.984243 39 1 0 3.191662 4.971030 8.634992 40 1 0 1.514404 5.970928 7.117696 41 1 0 1.950179 8.707166 2.381134 42 1 0 0.405466 10.868396 -0.977344 43 1 0 -1.620077 11.499984 0.395493 44 1 0 -0.926509 11.086826 4.818671 45 1 0 -0.258431 10.105036 6.133489 46 1 0 -0.459417 6.501153 3.614694 47 1 0 -2.233405 6.489504 3.626977 48 1 0 -1.363262 7.411809 2.393477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895825 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655781 4.232945 4.793053 0.000000 5 N 5.465190 3.901388 5.602820 2.833727 0.000000 6 N 5.932132 5.201284 6.241948 3.090317 1.352036 7 N 7.649770 5.378878 5.653024 4.465244 2.188366 8 N 2.552095 5.244562 7.431880 2.784460 4.357113 9 N 9.344773 12.672396 13.210590 9.039214 10.130015 10 C 7.215368 5.880031 6.218406 4.049777 2.082438 11 C 6.631094 4.071534 5.225787 3.778742 1.345561 12 C 4.111962 3.001380 5.819801 2.422203 1.446413 13 C 4.042785 2.872116 4.880184 1.404410 2.497364 14 C 2.845143 2.993074 5.875742 2.436859 3.846913 15 C 3.701634 3.809254 5.599706 2.949530 5.052507 16 C 1.736778 4.211303 7.169752 2.945723 4.263204 17 C 1.719412 6.317012 9.540370 5.003181 5.931271 18 C 2.541084 6.331329 8.806095 4.104948 5.332728 19 C 8.190887 11.560394 12.310136 8.009569 9.135767 20 C 3.986163 7.617633 9.514762 4.782759 6.031349 21 C 4.702629 8.695740 10.862718 6.098507 7.015179 22 C 6.074934 9.921712 11.666157 6.984906 7.919248 23 C 6.761094 10.196343 11.260786 6.791586 7.966020 24 C 6.291544 9.298350 9.966247 5.639284 7.112521 25 C 4.977203 7.980686 9.022054 4.504110 6.096262 26 C 5.266799 2.371879 3.619181 2.355671 3.026418 27 C 6.425759 3.620458 2.345400 2.647564 3.662676 28 C 7.587079 4.073153 1.343352 4.030720 4.681025 29 C 7.825928 3.614678 2.347564 4.941177 5.159373 30 C 6.909555 2.344417 3.603893 4.791505 4.726954 31 C 5.596037 1.358424 4.058273 3.678795 3.697543 32 H 7.992265 6.954068 6.883947 4.779004 3.124255 33 H 6.832275 3.481870 4.982745 4.259366 2.135149 34 H 4.152548 4.778166 5.741806 0.975147 3.181423 35 H 2.840387 2.272331 6.215559 3.353162 4.125904 36 H 2.455740 7.228284 10.618628 6.066304 6.858873 37 H 4.426719 8.696473 11.380490 6.595515 7.263607 38 H 6.773531 10.779273 12.710959 8.004465 8.764620 39 H 7.115388 9.744835 9.815318 5.826416 7.440664 40 H 4.916532 7.368596 8.018408 3.656687 5.603605 41 H 6.572208 4.508162 2.587091 2.252232 3.767844 42 H 8.857831 4.504470 2.586076 5.983499 6.127138 43 H 7.341144 2.553453 4.504704 5.757970 5.456445 44 H 4.192015 2.293613 6.120142 3.357229 2.075654 45 H 3.519858 3.815271 6.768392 2.735856 2.038678 46 H 4.202102 4.644714 5.474536 2.605861 5.162417 47 H 3.441714 4.395129 6.574610 3.930899 5.958363 48 H 4.593717 3.481205 4.884395 3.352514 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405772 6.398031 0.000000 9 N 9.120973 11.183633 7.630402 0.000000 10 C 1.317228 1.358431 5.693062 9.864956 0.000000 11 C 2.201806 1.316914 5.648004 11.285117 2.085396 12 C 2.432743 3.601248 3.367186 10.032867 3.470694 13 C 3.305907 4.409367 2.975201 10.018143 4.293876 14 C 4.603987 5.896067 2.478614 10.050284 5.722243 15 C 5.734263 6.926692 3.180204 10.370840 6.775107 16 C 4.694267 6.421756 1.299494 8.886874 5.964209 17 C 6.013403 8.036860 2.302590 7.750876 7.326210 18 C 5.212046 7.342987 1.381418 6.859045 6.510138 19 C 8.191208 10.315446 6.490324 1.156906 9.021797 20 C 5.585381 7.821864 2.466975 5.385414 6.794284 21 C 6.483433 8.736039 3.729484 4.826090 7.647322 22 C 7.202632 9.446409 4.874343 3.504855 8.253444 23 C 7.133401 9.328713 5.087711 2.591600 8.087256 24 C 6.322837 8.473548 4.253278 3.507911 7.279072 25 C 5.497012 7.681177 2.874719 4.829507 6.591786 26 C 4.055349 4.388755 4.436095 11.362551 4.686234 27 C 4.435911 4.483474 5.202357 11.549765 4.812322 28 C 5.526275 5.073475 6.548393 12.868154 5.673279 29 C 6.217042 5.551856 7.214576 13.945326 6.355001 30 C 5.952540 5.471627 6.687911 13.800515 6.259749 31 C 4.938827 4.910873 5.360954 12.572994 5.474832 32 H 2.097375 2.149941 6.306087 9.547526 1.080732 33 H 3.230636 2.143583 6.153165 12.238752 3.144724 34 H 3.183388 4.948460 1.961203 8.168755 4.305867 35 H 5.087976 6.147962 3.317775 10.941570 6.150216 36 H 6.884265 8.930818 3.344343 7.699985 8.181686 37 H 6.847095 9.059479 4.065107 5.629831 8.038536 38 H 8.028071 10.252961 5.831564 3.483623 9.046489 39 H 6.588078 8.618570 4.893820 3.489405 7.420856 40 H 5.097350 7.171937 2.528047 5.643669 6.169333 41 H 4.220460 4.524306 4.955784 10.755301 4.599033 42 H 7.165154 6.279516 8.287544 14.949246 7.182961 43 H 6.744885 6.151139 7.440584 14.702875 7.030064 44 H 3.259607 3.965352 4.086846 10.966456 4.120347 45 H 2.507169 4.178439 2.754724 9.210433 3.736045 46 H 5.621559 6.933426 3.006135 9.654327 6.640454 47 H 6.627318 7.918429 3.469816 10.538758 7.732040 48 H 6.095215 6.952803 4.188043 11.338030 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380492 1.552108 0.000000 14 C 4.801648 2.546742 1.563647 0.000000 15 C 5.891897 3.919458 2.561060 1.535051 0.000000 16 C 5.455921 2.975741 2.527323 1.506669 2.481833 17 C 7.229018 4.805501 4.827541 3.916472 4.667655 18 C 6.667981 4.391119 4.281423 3.673975 4.351634 19 C 10.330482 8.961176 8.939245 8.924430 9.274600 20 C 7.366244 5.365349 5.294166 4.938756 5.488069 21 C 8.345168 6.398551 6.530811 6.145084 6.774877 22 C 9.214890 7.475261 7.596882 7.342404 7.890603 23 C 9.213377 7.668138 7.634504 7.542099 7.939735 24 C 8.334291 6.830344 6.609528 6.601394 6.880581 25 C 7.367948 5.636586 5.356569 5.241283 5.570696 26 C 3.313427 2.514658 1.525440 2.537089 3.000443 27 C 3.711277 3.579587 2.535115 3.621905 3.666179 28 C 4.379456 4.715226 3.805638 4.765443 4.658602 29 C 4.705264 5.072305 4.346934 5.118572 5.099420 30 C 4.392304 4.384548 3.843940 4.416956 4.642289 31 C 3.702386 3.103889 2.557425 3.121708 3.620390 32 H 3.128339 4.456548 5.220775 6.623069 7.623294 33 H 1.080487 2.867039 3.580539 4.883181 5.917522 34 H 4.326822 2.644621 1.931329 2.507982 3.107116 35 H 4.933357 2.744576 2.164613 1.092171 2.154603 36 H 8.153264 5.766480 5.886862 4.952380 5.664559 37 H 8.588624 6.546943 6.816508 6.306893 7.048975 38 H 10.048977 8.333715 8.556312 8.272486 8.869300 39 H 8.581198 7.288607 6.952903 7.078248 7.222968 40 H 6.822836 5.152645 4.643110 4.617566 4.797637 41 H 3.979959 3.821845 2.729825 3.865832 3.819177 42 H 5.535995 6.119007 5.429691 6.169035 6.063397 43 H 5.047550 5.061102 4.689136 5.087621 5.353326 44 H 2.737432 1.090178 2.183709 2.824581 4.234389 45 H 3.301970 1.089541 2.177438 2.730622 4.176339 46 H 6.050631 4.215427 2.777059 2.167138 1.091028 47 H 6.849809 4.714548 3.512396 2.173207 1.092111 48 H 5.885037 4.246415 2.832495 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739095 6.607849 5.702155 0.000000 20 C 3.597708 2.533586 1.473751 4.228514 0.000000 21 C 4.718345 3.028925 2.501465 3.717648 1.398531 22 C 5.973390 4.403682 3.772248 2.452563 2.418836 23 C 6.320789 5.198290 4.267477 1.434696 2.793821 24 C 5.540149 4.932860 3.762615 2.453797 2.418187 25 C 4.158408 3.753221 2.486496 3.719712 1.397670 26 C 3.869845 6.254707 5.768849 10.311383 6.779077 27 C 4.880529 7.249788 6.575020 10.562594 7.396993 28 C 6.130258 8.536177 7.923465 11.900649 8.774655 29 C 6.575740 8.987570 8.560700 12.938545 9.562233 30 C 5.867738 8.211902 7.964553 12.743812 9.100189 31 C 4.528019 6.853827 6.612095 11.496476 7.769604 32 H 6.742757 7.914484 7.011094 8.798124 7.081406 33 H 5.746388 7.658068 7.228174 11.255281 8.074447 34 H 2.474106 4.225372 3.211212 7.113466 3.810178 35 H 2.119766 4.262938 4.330782 9.802264 5.703119 36 H 3.490692 1.079139 2.203807 6.596897 2.931257 37 H 4.821498 2.743986 2.723853 4.582883 2.157278 38 H 6.860831 5.069342 4.645772 2.670526 3.401930 39 H 6.182218 5.870250 4.631730 2.672863 3.401049 40 H 3.778547 4.019611 2.684242 4.593211 2.146478 41 H 4.904322 7.156602 6.307585 9.811084 6.943515 42 H 7.639393 10.053116 9.636627 13.957834 10.632570 43 H 6.506230 8.763119 8.656873 13.628134 9.867355 44 H 3.400078 5.170447 5.022236 9.879295 6.135975 45 H 2.558889 3.943960 3.543060 8.124854 4.482526 46 H 2.770012 4.799545 4.202644 8.595152 5.103878 47 H 2.686104 4.466800 4.388924 9.434086 5.580482 48 H 3.436651 5.700051 5.408252 10.257254 6.537444 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042175 9.084482 9.045284 7.945195 6.735493 27 C 8.719915 9.630787 9.394179 8.181407 7.095217 28 C 10.100105 11.012910 10.754786 9.521534 8.457591 29 C 10.849737 11.861591 11.730243 10.552635 9.408188 30 C 10.321254 11.431520 11.461754 10.378851 9.147454 31 C 8.966245 10.098732 10.187346 9.154956 7.893523 32 H 7.840267 8.276739 8.007483 7.256997 6.763332 33 H 9.082878 10.036257 10.088883 9.190232 8.144483 34 H 5.130269 6.017321 5.859946 4.746458 3.564719 35 H 6.797614 8.066594 8.396719 7.543986 6.170930 36 H 2.929316 4.245974 5.259981 5.268285 4.272700 37 H 1.084137 2.132386 3.384096 3.865752 3.395237 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285336 9.081941 8.713669 7.448313 6.463017 42 H 11.926854 12.928179 12.768842 11.571012 10.447694 43 H 11.040659 12.203079 12.317367 11.281502 10.017646 44 H 7.090694 8.244568 8.557832 7.787067 6.556683 45 H 5.413369 6.511664 6.812643 6.099677 4.913880 46 H 6.457846 7.445114 7.323662 6.167775 4.937642 47 H 6.776739 7.932041 8.084701 7.119816 5.807980 48 H 7.837834 8.941694 8.944263 7.835612 6.553098 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660983 5.655549 6.493294 7.263071 7.268237 33 H 3.139874 3.619065 4.026075 4.049341 3.616192 34 H 3.201537 3.615003 4.998084 5.879701 5.637724 35 H 2.758636 4.033982 4.985815 5.040567 4.088533 36 H 7.308522 8.324963 9.605878 10.026599 9.206675 37 H 8.337245 9.154959 10.520267 11.155468 10.502991 38 H 10.059550 10.651259 12.034933 12.853427 12.376972 39 H 8.172601 8.225693 9.514361 10.638526 10.605633 40 H 5.921397 6.165227 7.505981 8.506580 8.338159 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726119 3.969150 4.899077 4.952536 4.021218 45 H 3.460110 4.490119 5.708638 6.124915 5.416833 46 H 3.319209 3.651111 4.734089 5.440785 5.224103 47 H 4.011041 4.727887 5.640802 5.965562 5.414588 48 H 2.674018 3.196307 3.933214 4.245563 3.861651 31 32 33 34 35 31 C 0.000000 32 H 6.516393 0.000000 33 H 3.128576 4.158446 0.000000 34 H 4.437025 4.934868 4.911513 0.000000 35 H 2.822057 7.124887 4.814846 3.506071 0.000000 36 H 7.851666 8.718816 8.589377 5.264567 5.207349 37 H 9.126871 8.297933 9.263154 5.657297 6.806043 38 H 11.029158 9.025696 10.875229 7.038930 8.934037 39 H 9.456536 7.310897 9.459561 5.028778 8.083677 40 H 7.142086 6.411585 7.557817 2.781643 5.630660 41 H 3.363022 5.301008 4.159852 3.175949 4.518452 42 H 3.383933 8.049195 4.813684 6.931872 6.047469 43 H 2.131760 8.058593 4.140109 6.556103 4.556134 44 H 2.785538 5.155751 2.705620 3.635897 2.578558 45 H 4.092607 4.583711 3.796954 2.550770 3.021599 46 H 4.245172 7.382254 6.227256 2.679907 3.059485 47 H 4.435596 8.574535 6.849001 3.916085 2.519363 48 H 3.077758 7.890656 5.746826 3.777890 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318245 0.000000 38 H 4.710410 2.458445 0.000000 39 H 6.280007 4.949500 4.293819 0.000000 40 H 4.740649 4.289741 4.949694 2.472888 0.000000 41 H 8.232532 8.831795 10.124621 7.389907 5.487433 42 H 11.088045 12.237887 13.925089 11.616317 9.525997 43 H 9.708392 11.138120 13.116446 11.561549 9.251132 44 H 6.066300 7.098656 9.049515 8.302205 6.116861 45 H 4.852492 5.510477 7.327762 6.672231 4.604612 46 H 5.807954 6.890406 8.470672 6.393359 4.055630 47 H 5.354507 6.961485 8.862541 7.537727 5.147826 48 H 6.693435 8.112307 9.930215 8.103162 5.716235 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458665 5.951106 4.496247 0.000000 45 H 4.572982 7.182439 6.060079 1.771719 0.000000 46 H 3.492037 6.395909 6.057945 4.764046 4.401443 47 H 4.896175 6.880270 5.993627 4.925797 4.822364 48 H 3.557667 5.141871 4.557529 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308884 0.0724175 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5207225971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000017 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3080 757. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000211 -0.000000577 -0.000000482 2 9 0.000000006 -0.000000031 -0.000000167 3 9 0.000000785 0.000000796 0.000000334 4 8 0.000000306 0.000000176 0.000000148 5 7 -0.000000474 0.000000326 0.000000424 6 7 -0.000000420 0.000000234 0.000000553 7 7 -0.000000269 0.000000474 0.000000799 8 7 -0.000000087 -0.000000086 -0.000000569 9 7 -0.000000479 -0.000000106 0.000000004 10 6 -0.000000416 0.000000389 0.000000661 11 6 -0.000000546 -0.000000039 0.000000566 12 6 -0.000000040 0.000000020 0.000000022 13 6 -0.000000128 0.000000069 0.000000133 14 6 0.000000191 -0.000000088 -0.000000284 15 6 0.000000383 -0.000000016 -0.000000369 16 6 0.000000270 -0.000000401 -0.000000148 17 6 -0.000000401 -0.000000589 -0.000000533 18 6 -0.000000126 -0.000000351 -0.000000390 19 6 -0.000000203 -0.000000254 0.000000122 20 6 -0.000000247 -0.000000345 -0.000000161 21 6 -0.000000410 -0.000000551 -0.000000065 22 6 -0.000000592 -0.000000453 -0.000000218 23 6 -0.000000259 -0.000000285 0.000000036 24 6 -0.000000044 -0.000000043 -0.000000076 25 6 0.000000157 -0.000000172 -0.000000284 26 6 0.000000318 0.000000197 0.000000076 27 6 0.000000457 0.000000424 0.000000206 28 6 0.000000387 0.000000691 0.000000367 29 6 0.000000552 0.000000493 0.000000152 30 6 0.000000394 0.000000289 0.000000086 31 6 0.000000292 0.000000164 -0.000000110 32 1 -0.000000565 0.000000452 0.000000877 33 1 -0.000000246 0.000000356 0.000000489 34 1 0.000000147 0.000000113 -0.000000044 35 1 0.000000113 -0.000000278 -0.000000294 36 1 -0.000000318 -0.000000790 -0.000000615 37 1 -0.000000509 -0.000000753 -0.000000374 38 1 -0.000000638 -0.000000634 -0.000000220 39 1 0.000000101 0.000000124 0.000000041 40 1 0.000000157 0.000000049 -0.000000071 41 1 0.000000433 0.000000542 0.000000282 42 1 0.000000631 0.000000645 0.000000269 43 1 0.000000320 0.000000230 0.000000018 44 1 -0.000000273 -0.000000159 0.000000115 45 1 -0.000000362 -0.000000164 0.000000021 46 1 0.000000612 0.000000063 -0.000000310 47 1 0.000000624 -0.000000171 -0.000000605 48 1 0.000000630 0.000000020 -0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000877 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000085 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 36 DE= 4.46D-11 DEPred=-2.17D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 8.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00259 0.00270 0.00305 0.00359 0.00794 Eigenvalues --- 0.01002 0.01132 0.01420 0.01581 0.01657 Eigenvalues --- 0.01822 0.01927 0.01995 0.02122 0.02130 Eigenvalues --- 0.02177 0.02188 0.02218 0.02223 0.02231 Eigenvalues --- 0.02238 0.02239 0.02248 0.02264 0.02273 Eigenvalues --- 0.02278 0.02289 0.02297 0.02305 0.02330 Eigenvalues --- 0.02511 0.02541 0.02561 0.03215 0.03416 Eigenvalues --- 0.04378 0.04757 0.04956 0.05122 0.05462 Eigenvalues --- 0.05567 0.05631 0.05968 0.06537 0.06865 Eigenvalues --- 0.07316 0.08242 0.09071 0.09552 0.12718 Eigenvalues --- 0.15525 0.15784 0.15890 0.15988 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16009 Eigenvalues --- 0.16023 0.16062 0.16444 0.17229 0.17502 Eigenvalues --- 0.19196 0.19557 0.20973 0.22031 0.22319 Eigenvalues --- 0.22764 0.22966 0.23393 0.23575 0.23746 Eigenvalues --- 0.24105 0.24574 0.24944 0.24978 0.25008 Eigenvalues --- 0.25085 0.25361 0.25447 0.25868 0.26874 Eigenvalues --- 0.28047 0.28894 0.29512 0.30359 0.30900 Eigenvalues --- 0.32665 0.33819 0.34256 0.34582 0.34714 Eigenvalues --- 0.34760 0.34954 0.35060 0.35109 0.35475 Eigenvalues --- 0.35533 0.35567 0.35592 0.35611 0.35669 Eigenvalues --- 0.35840 0.35960 0.36085 0.36257 0.37650 Eigenvalues --- 0.39274 0.39350 0.40496 0.42444 0.42809 Eigenvalues --- 0.43422 0.44102 0.46095 0.46299 0.46905 Eigenvalues --- 0.47117 0.47228 0.47297 0.47934 0.48119 Eigenvalues --- 0.48500 0.49006 0.50179 0.51663 0.52319 Eigenvalues --- 0.53095 0.53924 0.55610 0.59398 0.61181 Eigenvalues --- 0.66030 0.68953 1.30275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.60115189D-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: 0.39577 0.60423 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 -0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 0.00000 -0.00000 2.05893 R21 2.95486 0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04808 0.00000 0.00000 -0.00000 0.00000 2.04808 R42 2.04627 0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 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1.85277 A18 1.92414 0.00000 0.00000 -0.00000 0.00000 1.92414 A19 1.91619 0.00000 -0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 -0.00000 0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A26 1.92729 -0.00000 -0.00000 0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 -0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 0.00000 0.00000 -0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 0.00000 -0.00000 1.90861 A31 1.90286 0.00000 -0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 -0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 -0.00000 0.00000 -0.00000 1.88901 A39 1.98293 0.00000 -0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 -0.00000 0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 -0.00000 0.00000 2.16270 A42 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 0.00000 -0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 -0.00000 -0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 -0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 0.00000 -0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 -0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 -0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A55 2.10104 -0.00000 -0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A57 2.09373 0.00000 0.00000 -0.00000 0.00000 2.09373 A58 2.09651 -0.00000 0.00000 -0.00000 0.00000 2.09651 A59 2.09294 0.00000 -0.00000 0.00000 -0.00000 2.09294 A60 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A62 2.10009 -0.00000 -0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 -0.00000 0.00000 -0.00000 0.00000 2.10695 A64 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 0.00000 -0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 -0.00000 -0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 0.00000 0.00000 0.00000 0.00000 2.13567 A68 2.04279 -0.00000 -0.00000 -0.00000 -0.00000 2.04279 A69 2.09205 -0.00000 -0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 -0.00000 -0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 -0.00000 -0.00000 -0.00000 -0.00000 2.06294 A76 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A78 2.07881 0.00000 0.00000 0.00000 0.00000 2.07881 A79 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A80 2.08037 -0.00000 -0.00000 -0.00000 -0.00000 2.08037 A81 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05299 -0.00000 -0.00000 -0.00000 -0.00000 2.05299 A83 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A84 3.14007 0.00000 -0.00000 -0.00000 -0.00000 3.14007 A85 3.14369 0.00000 0.00000 0.00000 0.00000 3.14369 D1 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D2 3.11415 -0.00000 -0.00000 -0.00000 -0.00000 3.11415 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11222 0.00000 -0.00000 0.00000 -0.00000 -3.11222 D5 1.22002 0.00000 -0.00000 0.00000 -0.00000 1.22002 D6 -0.89177 -0.00000 -0.00000 0.00000 -0.00000 -0.89178 D7 -2.98790 0.00000 -0.00000 0.00000 -0.00000 -2.98790 D8 0.00234 -0.00000 0.00000 -0.00000 0.00000 0.00234 D9 3.11248 -0.00000 -0.00000 -0.00000 -0.00000 3.11247 D10 -0.00368 0.00000 -0.00000 -0.00000 -0.00000 -0.00368 D11 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D12 -3.11006 0.00000 0.00000 0.00000 0.00000 -3.11005 D13 0.03826 0.00000 0.00001 0.00000 0.00001 0.03827 D14 -1.58198 0.00000 -0.00000 0.00000 -0.00000 -1.58198 D15 2.55836 0.00000 -0.00000 0.00000 -0.00000 2.55836 D16 0.51660 -0.00000 -0.00000 0.00000 -0.00000 0.51660 D17 1.52098 -0.00000 -0.00001 0.00000 -0.00001 1.52097 D18 -0.62187 -0.00000 -0.00001 0.00000 -0.00001 -0.62188 D19 -2.66362 -0.00000 -0.00001 0.00000 -0.00001 -2.66363 D20 -0.00033 0.00000 -0.00000 0.00000 0.00000 -0.00033 D21 3.13415 0.00000 -0.00000 -0.00000 -0.00000 3.13415 D22 -0.00178 -0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13614 -0.00000 -0.00000 -0.00000 -0.00000 -3.13614 D24 0.00320 -0.00000 0.00000 0.00000 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D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D116 3.14044 0.00000 -0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 0.00000 3.14105 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 0.000018 0.000004 NO Predicted change in Energy=-3.415187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972941 7.928213 6.664836 2 9 0 -2.016162 10.804507 2.820270 3 9 0 2.344740 9.414247 -0.075975 4 8 0 1.087827 8.427468 4.442850 5 7 0 1.127858 11.183921 5.098874 6 7 0 2.113229 10.903754 5.981230 7 7 0 2.743689 12.571494 4.596205 8 7 0 -0.486052 7.382792 6.488521 9 7 0 3.760033 4.253306 12.002151 10 6 0 3.054917 11.759035 5.639460 11 6 0 1.526693 12.177250 4.283545 12 6 0 -0.105715 10.428687 5.104397 13 6 0 -0.056824 9.192872 4.166628 14 6 0 -1.345882 8.330516 4.365778 15 6 0 -1.351007 7.105463 3.440792 16 6 0 -1.469449 7.876115 5.796967 17 6 0 -2.189792 7.236972 8.030574 18 6 0 -0.870080 7.019976 7.764923 19 6 0 2.981396 4.724897 11.288178 20 6 0 0.124261 6.439269 8.684711 21 6 0 -0.111564 6.383574 10.062090 22 6 0 0.818898 5.820966 10.917635 23 6 0 2.013439 5.307983 10.404198 24 6 0 2.263978 5.367281 9.031239 25 6 0 1.324871 5.929072 8.182997 26 6 0 0.055935 9.654896 2.717219 27 6 0 1.166448 9.314383 1.949501 28 6 0 1.262919 9.758389 0.642234 29 6 0 0.289386 10.541641 0.048765 30 6 0 -0.823596 10.889375 0.803621 31 6 0 -0.916902 10.443658 2.108419 32 1 0 3.998559 11.804306 6.164316 33 1 0 0.904284 12.576085 3.495516 34 1 0 0.953509 8.014716 5.316066 35 1 0 -2.208345 8.957921 4.130492 36 1 0 -2.739654 7.013078 8.931720 37 1 0 -1.023467 6.799366 10.475492 38 1 0 0.630573 5.783596 11.984237 39 1 0 3.191690 4.971092 8.634998 40 1 0 1.514429 5.970985 7.117703 41 1 0 1.950174 8.707161 2.381134 42 1 0 0.405464 10.868389 -0.977347 43 1 0 -1.620076 11.499985 0.395492 44 1 0 -0.926504 11.086832 4.818670 45 1 0 -0.258431 10.105040 6.133489 46 1 0 -0.459427 6.501157 3.614693 47 1 0 -2.233414 6.489512 3.626982 48 1 0 -1.363274 7.411815 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895833 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655783 4.232946 4.793052 0.000000 5 N 5.465201 3.901391 5.602822 2.833725 0.000000 6 N 5.932140 5.201287 6.241952 3.090315 1.352036 7 N 7.649781 5.378882 5.653020 4.465237 2.188366 8 N 2.552095 5.244563 7.431877 2.784459 4.357109 9 N 9.344774 12.672395 13.210583 9.039211 10.130005 10 C 7.215377 5.880034 6.218407 4.049772 2.082438 11 C 6.631106 4.071538 5.225783 3.778736 1.345561 12 C 4.111973 3.001381 5.819801 2.422203 1.446413 13 C 4.042789 2.872116 4.880184 1.404410 2.497364 14 C 2.845143 2.993075 5.875741 2.436859 3.846913 15 C 3.701628 3.809253 5.599703 2.949531 5.052507 16 C 1.736779 4.211306 7.169751 2.945723 4.263205 17 C 1.719412 6.317018 9.540369 5.003182 5.931279 18 C 2.541084 6.331333 8.806094 4.104949 5.332730 19 C 8.190888 11.560394 12.310130 8.009566 9.135758 20 C 3.986164 7.617636 9.514759 4.782758 6.031348 21 C 4.702629 8.695752 10.862724 6.098516 7.015199 22 C 6.074934 9.921722 11.666161 6.984913 7.919262 23 C 6.761095 10.196343 11.260781 6.791583 7.966013 24 C 6.291546 9.298342 9.966233 5.639271 7.112493 25 C 4.977204 7.980677 9.022040 4.504095 6.096234 26 C 5.266802 2.371879 3.619182 2.355671 3.026420 27 C 6.425760 3.620458 2.345400 2.647563 3.662678 28 C 7.587080 4.073153 1.343353 4.030719 4.681028 29 C 7.825930 3.614677 2.347564 4.941177 5.159376 30 C 6.909559 2.344417 3.603893 4.791504 4.726957 31 C 5.596043 1.358424 4.058273 3.678795 3.697546 32 H 7.992272 6.954072 6.883948 4.778999 3.124255 33 H 6.832289 3.481875 4.982738 4.259360 2.135149 34 H 4.152550 4.778167 5.741805 0.975147 3.181419 35 H 2.840388 2.272333 6.215560 3.353163 4.125904 36 H 2.455739 7.228291 10.618627 6.066305 6.858883 37 H 4.426719 8.696495 11.380505 6.595533 7.263645 38 H 6.773530 10.779287 12.710968 8.004477 8.764646 39 H 7.115390 9.744820 9.815295 5.826395 7.440619 40 H 4.916535 7.368578 8.018384 3.656657 5.603554 41 H 6.572208 4.508162 2.587091 2.252230 3.767844 42 H 8.857833 4.504470 2.586076 5.983498 6.127142 43 H 7.341149 2.553453 4.504704 5.757969 5.456449 44 H 4.192029 2.293614 6.120141 3.357229 2.075655 45 H 3.519868 3.815271 6.768393 2.735857 2.038678 46 H 4.202096 4.644712 5.474530 2.605861 5.162416 47 H 3.441703 4.395130 6.574608 3.930899 5.958363 48 H 4.593711 3.481202 4.884394 3.352517 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405766 6.398024 0.000000 9 N 9.120960 11.183615 7.630402 0.000000 10 C 1.317228 1.358431 5.693054 9.864938 0.000000 11 C 2.201806 1.316914 5.647999 11.285104 2.085397 12 C 2.432743 3.601248 3.367184 10.032863 3.470694 13 C 3.305907 4.409364 2.975200 10.018140 4.293874 14 C 4.603986 5.896065 2.478614 10.050284 5.722241 15 C 5.734263 6.926688 3.180206 10.370844 6.775104 16 C 4.694266 6.421755 1.299494 8.886874 5.964207 17 C 6.013409 8.036868 2.302590 7.750877 7.326217 18 C 5.212046 7.342986 1.381418 6.859046 6.510136 19 C 8.191196 10.315430 6.490324 1.156906 9.021780 20 C 5.585376 7.821858 2.466975 5.385414 6.794278 21 C 6.483452 8.736059 3.729487 4.826090 7.647342 22 C 7.202646 9.446424 4.874345 3.504855 8.253458 23 C 7.133390 9.328699 5.087711 2.591600 8.087241 24 C 6.322801 8.473507 4.253276 3.507912 7.279029 25 C 5.496976 7.681138 2.874716 4.829507 6.591745 26 C 4.055351 4.388754 4.436094 11.362548 4.686234 27 C 4.435913 4.483469 5.202355 11.549760 4.812321 28 C 5.526279 5.073472 6.548392 12.868148 5.673280 29 C 6.217047 5.551857 7.214575 13.945322 6.355005 30 C 5.952544 5.471630 6.687911 13.800512 6.259753 31 C 4.938830 4.910875 5.360954 12.572991 5.474834 32 H 2.097375 2.149941 6.306078 9.547503 1.080732 33 H 3.230636 2.143583 6.153162 12.238741 3.144724 34 H 3.183384 4.948451 1.961202 8.168753 4.305859 35 H 5.087975 6.147962 3.317774 10.941570 6.150216 36 H 6.884273 8.930830 3.344343 7.699988 8.181695 37 H 6.847135 9.059522 4.065113 5.629830 8.038578 38 H 8.028099 10.252991 5.831567 3.483623 9.046519 39 H 6.588022 8.618507 4.893817 3.489405 7.420790 40 H 5.097288 7.171873 2.528041 5.643668 6.169265 41 H 4.220462 4.524298 4.955781 10.755295 4.599030 42 H 7.165158 6.279517 8.287543 14.949241 7.182964 43 H 6.744889 6.151143 7.440584 14.702873 7.030069 44 H 3.259607 3.965353 4.086847 10.966454 4.120348 45 H 2.507169 4.178440 2.754722 9.210431 3.736046 46 H 5.621557 6.933419 3.006139 9.654332 6.640449 47 H 6.627316 7.918425 3.469817 10.538761 7.732037 48 H 6.095216 6.952800 4.188046 11.338034 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380489 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891894 3.919459 2.561060 1.535051 0.000000 16 C 5.455921 2.975743 2.527324 1.506669 2.481833 17 C 7.229027 4.805510 4.827544 3.916472 4.667650 18 C 6.667982 4.391123 4.281424 3.673975 4.351633 19 C 10.330470 8.961173 8.939243 8.924430 9.274604 20 C 7.366241 5.365351 5.294166 4.938757 5.488070 21 C 8.345188 6.398569 6.530821 6.145087 6.774875 22 C 9.214905 7.475275 7.596890 7.342407 7.890602 23 C 9.213368 7.668136 7.634502 7.542099 7.939738 24 C 8.334258 6.830326 6.609516 6.601392 6.880588 25 C 7.367916 5.636567 5.356556 5.241281 5.570703 26 C 3.313425 2.514658 1.525440 2.537089 3.000442 27 C 3.711273 3.579587 2.535115 3.621904 3.666177 28 C 4.379453 4.715227 3.805638 4.765443 4.658600 29 C 4.705264 5.072306 4.346934 5.118572 5.099418 30 C 4.392306 4.384548 3.843940 4.416956 4.642287 31 C 3.702387 3.103890 2.557425 3.121708 3.620388 32 H 3.128339 4.456548 5.220773 6.623066 7.623291 33 H 1.080487 2.867039 3.580537 4.883181 5.917519 34 H 4.326815 2.644620 1.931329 2.507983 3.107119 35 H 4.933358 2.744576 2.164614 1.092171 2.154604 36 H 8.153277 5.766491 5.886865 4.952380 5.664553 37 H 8.588665 6.546976 6.816527 6.306899 7.048971 38 H 10.049005 8.333737 8.556324 8.272490 8.869298 39 H 8.581146 7.288578 6.952884 7.078244 7.222978 40 H 6.822781 5.152609 4.643085 4.617560 4.797649 41 H 3.979953 3.821845 2.729824 3.865832 3.819176 42 H 5.535996 6.119008 5.429691 6.169035 6.063394 43 H 5.047554 5.061103 4.689136 5.087621 5.353324 44 H 2.737434 1.090178 2.183709 2.824583 4.234389 45 H 3.301971 1.089541 2.177438 2.730621 4.176339 46 H 6.050625 4.215426 2.777058 2.167137 1.091028 47 H 6.849807 4.714548 3.512396 2.173207 1.092111 48 H 5.885035 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718348 3.028923 2.501465 3.717648 1.398531 22 C 5.973392 4.403681 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540148 4.932863 3.762615 2.453797 2.418187 25 C 4.158406 3.753224 2.486497 3.719712 1.397670 26 C 3.869845 6.254709 5.768850 10.311380 6.779077 27 C 4.880529 7.249788 6.575020 10.562590 7.396992 28 C 6.130258 8.536177 7.923465 11.900644 8.774653 29 C 6.575740 8.987572 8.560700 12.938541 9.562232 30 C 5.867739 8.211906 7.964555 12.743810 9.100190 31 C 4.528020 6.853831 6.612097 11.496474 7.769605 32 H 6.742754 7.914489 7.011091 8.798103 7.081398 33 H 5.746390 7.658079 7.228177 11.255271 8.074446 34 H 2.474106 4.225373 3.211212 7.113463 3.810178 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596899 2.931258 37 H 4.821503 2.743982 2.723854 4.582883 2.157278 38 H 6.860834 5.069340 4.645772 2.670527 3.401931 39 H 6.182216 5.870254 4.631730 2.672863 3.401049 40 H 3.778544 4.019616 2.684243 4.593211 2.146479 41 H 4.904321 7.156601 6.307583 9.811079 6.943512 42 H 7.639393 10.053118 9.636627 13.957830 10.632569 43 H 6.506232 8.763124 8.656875 13.628132 9.867356 44 H 3.400082 5.170459 5.022242 9.879293 6.135978 45 H 2.558890 3.943970 3.543065 8.124853 4.482529 46 H 2.770012 4.799541 4.202644 8.595157 5.103880 47 H 2.686102 4.466791 4.388922 9.434089 5.580482 48 H 3.436651 5.700047 5.408252 10.257258 6.537445 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042185 9.084490 9.045282 7.945184 6.735480 27 C 8.719923 9.630793 9.394175 8.181393 7.095203 28 C 10.100112 11.012916 10.754782 9.521520 8.457578 29 C 10.849745 11.861597 11.730240 10.552623 9.408175 30 C 10.321263 11.431528 11.461753 10.378840 9.147443 31 C 8.966255 10.098740 10.187345 9.154945 7.893512 32 H 7.840286 8.276753 8.007466 7.256949 6.763287 33 H 9.082898 10.036272 10.088875 9.190203 8.144455 34 H 5.130278 6.017328 5.859944 4.746446 3.564704 35 H 6.797617 8.066597 8.396718 7.543983 6.170927 36 H 2.929312 4.245972 5.259984 5.268290 4.272706 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285342 9.081946 8.713665 7.448299 6.463002 42 H 11.926862 12.928186 12.768839 11.571000 10.447682 43 H 11.040670 12.203087 12.317366 11.281492 10.017636 44 H 7.090714 8.244583 8.557832 7.787052 6.556667 45 H 5.413389 6.511680 6.812642 6.099660 4.913861 46 H 6.457844 7.445114 7.323667 6.167785 4.937651 47 H 6.776731 7.932035 8.084703 7.119827 5.807992 48 H 7.837834 8.941694 8.944266 7.835619 6.553104 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660983 5.655548 6.493296 7.263074 7.268241 33 H 3.139871 3.619059 4.026070 4.049340 3.616194 34 H 3.201537 3.615002 4.998083 5.879700 5.637723 35 H 2.758637 4.033983 4.985817 5.040569 4.088535 36 H 7.308525 8.324963 9.605878 10.026601 9.206680 37 H 8.337264 9.154975 10.520283 11.155485 10.503010 38 H 10.059562 10.651269 12.034944 12.853439 12.376985 39 H 8.172582 8.225670 9.514339 10.638505 10.605615 40 H 5.921374 6.165202 7.505957 8.506558 8.338139 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899076 4.952536 4.021218 45 H 3.460110 4.490119 5.708638 6.124916 5.416834 46 H 3.319205 3.651106 4.734084 5.440779 5.224098 47 H 4.011040 4.727886 5.640800 5.965561 5.414587 48 H 2.674018 3.196307 3.933213 4.245561 3.861648 31 32 33 34 35 31 C 0.000000 32 H 6.516396 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437025 4.934860 4.911508 0.000000 35 H 2.822060 7.124886 4.814848 3.506072 0.000000 36 H 7.851671 8.718824 8.589391 5.264569 5.207349 37 H 9.126890 8.297976 9.263194 5.657313 6.806050 38 H 11.029172 9.025727 10.875256 7.038941 8.934041 39 H 9.456518 7.310822 9.459514 5.028759 8.083672 40 H 7.142066 6.411512 7.557768 2.781612 5.630654 41 H 3.363022 5.301005 4.159844 3.175948 4.518452 42 H 3.383933 8.049199 4.813683 6.931872 6.047471 43 H 2.131760 8.058598 4.140113 6.556103 4.556136 44 H 2.785538 5.155752 2.705623 3.635897 2.578559 45 H 4.092607 4.583712 3.796955 2.550771 3.021596 46 H 4.245169 7.382248 6.227251 2.679910 3.059485 47 H 4.435596 8.574531 6.849000 3.916087 2.519364 48 H 3.077756 7.890655 5.746824 3.777894 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318233 0.000000 38 H 4.710405 2.458444 0.000000 39 H 6.280015 4.949500 4.293819 0.000000 40 H 4.740658 4.289742 4.949694 2.472888 0.000000 41 H 8.232531 8.831809 10.124631 7.389884 5.487405 42 H 11.088047 12.237905 13.925101 11.616296 9.525975 43 H 9.708397 11.138140 13.116460 11.561531 9.251113 44 H 6.066314 7.098690 9.049539 8.302178 6.116830 45 H 4.852504 5.510513 7.327786 6.672203 4.604576 46 H 5.807949 6.890401 8.470670 6.393372 4.055646 47 H 5.354497 6.961471 8.862531 7.537744 5.147848 48 H 6.693429 8.112305 9.930214 8.103171 5.716245 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951106 4.496247 0.000000 45 H 4.572982 7.182440 6.060079 1.771719 0.000000 46 H 3.492032 6.395903 6.057941 4.764046 4.401443 47 H 4.896173 6.880268 5.993626 4.925798 4.822363 48 H 3.557669 5.141868 4.557526 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724175 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208336697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000013 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2597 2525. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2354 1321. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000095 -0.000000563 -0.000000549 2 9 0.000000085 -0.000000084 -0.000000148 3 9 0.000000724 0.000000835 0.000000384 4 8 0.000000209 0.000000206 0.000000098 5 7 -0.000000409 0.000000217 0.000000337 6 7 -0.000000285 0.000000114 0.000000591 7 7 -0.000000508 0.000000398 0.000000784 8 7 0.000000030 -0.000000278 -0.000000211 9 7 -0.000000436 -0.000000131 0.000000043 10 6 -0.000000518 0.000000428 0.000000703 11 6 -0.000000280 0.000000332 0.000000501 12 6 -0.000000237 -0.000000092 0.000000072 13 6 0.000000060 0.000000080 0.000000036 14 6 0.000000211 -0.000000125 -0.000000272 15 6 0.000000478 -0.000000037 -0.000000392 16 6 -0.000000044 -0.000000274 -0.000000396 17 6 -0.000000128 -0.000000607 -0.000000543 18 6 -0.000000149 -0.000000436 -0.000000196 19 6 -0.000000034 -0.000000375 0.000000303 20 6 -0.000000193 -0.000000334 -0.000000272 21 6 -0.000000423 -0.000000454 -0.000000404 22 6 -0.000000633 -0.000000345 -0.000000108 23 6 -0.000000334 -0.000000226 -0.000000123 24 6 -0.000000109 -0.000000083 -0.000000295 25 6 -0.000000124 -0.000000118 -0.000000103 26 6 0.000000260 0.000000226 0.000000074 27 6 0.000000444 0.000000453 0.000000202 28 6 0.000000542 0.000000616 0.000000277 29 6 0.000000531 0.000000533 0.000000171 30 6 0.000000369 0.000000293 0.000000058 31 6 0.000000187 0.000000178 0.000000013 32 1 -0.000000585 0.000000451 0.000000882 33 1 -0.000000276 0.000000282 0.000000511 34 1 0.000000098 0.000000103 0.000000034 35 1 0.000000134 -0.000000235 -0.000000334 36 1 -0.000000298 -0.000000767 -0.000000626 37 1 -0.000000472 -0.000000661 -0.000000355 38 1 -0.000000568 -0.000000575 -0.000000153 39 1 0.000000066 0.000000025 0.000000077 40 1 0.000000113 -0.000000041 -0.000000058 41 1 0.000000444 0.000000539 0.000000270 42 1 0.000000639 0.000000649 0.000000247 43 1 0.000000333 0.000000219 0.000000003 44 1 -0.000000272 -0.000000116 0.000000065 45 1 -0.000000332 -0.000000153 0.000000087 46 1 0.000000583 0.000000065 -0.000000317 47 1 0.000000578 -0.000000184 -0.000000592 48 1 0.000000626 0.000000053 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000882 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000074 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 37 DE= -3.91D-11 DEPred=-3.42D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00196 0.00294 0.00314 0.00618 0.00787 Eigenvalues --- 0.01013 0.01138 0.01431 0.01539 0.01650 Eigenvalues --- 0.01822 0.01928 0.02003 0.02122 0.02129 Eigenvalues --- 0.02177 0.02188 0.02218 0.02222 0.02232 Eigenvalues --- 0.02238 0.02239 0.02248 0.02264 0.02269 Eigenvalues --- 0.02281 0.02293 0.02296 0.02305 0.02330 Eigenvalues --- 0.02511 0.02544 0.02560 0.03215 0.03420 Eigenvalues --- 0.04350 0.04765 0.04981 0.05128 0.05462 Eigenvalues --- 0.05556 0.05630 0.05975 0.06552 0.06810 Eigenvalues --- 0.07301 0.08245 0.09057 0.09523 0.12700 Eigenvalues --- 0.15482 0.15799 0.15887 0.15971 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16008 Eigenvalues --- 0.16015 0.16056 0.16457 0.17229 0.17495 Eigenvalues --- 0.19227 0.19474 0.20983 0.22029 0.22300 Eigenvalues --- 0.22704 0.22972 0.23399 0.23559 0.23720 Eigenvalues --- 0.24059 0.24573 0.24891 0.24981 0.25006 Eigenvalues --- 0.25049 0.25339 0.25436 0.25866 0.26772 Eigenvalues --- 0.27932 0.28896 0.29510 0.30345 0.30895 Eigenvalues --- 0.32627 0.33687 0.34208 0.34579 0.34694 Eigenvalues --- 0.34738 0.34950 0.35030 0.35065 0.35475 Eigenvalues --- 0.35533 0.35566 0.35588 0.35600 0.35666 Eigenvalues --- 0.35830 0.35949 0.36081 0.36225 0.37570 Eigenvalues --- 0.39205 0.39376 0.40356 0.42413 0.42813 Eigenvalues --- 0.43412 0.44080 0.46093 0.46115 0.46891 Eigenvalues --- 0.47101 0.47233 0.47292 0.47821 0.48077 Eigenvalues --- 0.48496 0.48966 0.50076 0.51669 0.52336 Eigenvalues --- 0.53091 0.53929 0.55596 0.59318 0.60909 Eigenvalues --- 0.65810 0.68645 1.30165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.15970611D-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= 1.95679675D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10700 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96172 0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 -0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 -0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.941065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972928 7.928238 6.664843 2 9 0 -2.016165 10.804492 2.820265 3 9 0 2.344754 9.414265 -0.075969 4 8 0 1.087835 8.427473 4.442853 5 7 0 1.127844 11.183930 5.098871 6 7 0 2.113220 10.903772 5.981224 7 7 0 2.743655 12.571530 4.596208 8 7 0 -0.486048 7.382780 6.488517 9 7 0 3.760019 4.253268 12.002147 10 6 0 3.054896 11.759069 5.639458 11 6 0 1.526664 12.177272 4.283548 12 6 0 -0.105722 10.428685 5.104397 13 6 0 -0.056820 9.192870 4.166627 14 6 0 -1.345874 8.330507 4.365774 15 6 0 -1.350987 7.105450 3.440793 16 6 0 -1.469443 7.876111 5.796965 17 6 0 -2.189781 7.236998 8.030582 18 6 0 -0.870074 7.019981 7.764925 19 6 0 2.981385 4.724866 11.288174 20 6 0 0.124263 6.439265 8.684711 21 6 0 -0.111540 6.383617 10.062095 22 6 0 0.818919 5.821001 10.917639 23 6 0 2.013432 5.307962 10.404195 24 6 0 2.263949 5.367213 9.031230 25 6 0 1.324847 5.929014 8.182990 26 6 0 0.055939 9.654895 2.717218 27 6 0 1.166457 9.314391 1.949504 28 6 0 1.262929 9.758399 0.642237 29 6 0 0.289392 10.541645 0.048766 30 6 0 -0.823594 10.889369 0.803619 31 6 0 -0.916901 10.443651 2.108417 32 1 0 3.998538 11.804350 6.164312 33 1 0 0.904248 12.576101 3.495522 34 1 0 0.953515 8.014716 5.316066 35 1 0 -2.208339 8.957906 4.130483 36 1 0 -2.739640 7.013118 8.931733 37 1 0 -1.023421 6.799455 10.475502 38 1 0 0.630612 5.783668 11.984246 39 1 0 3.191640 4.970980 8.634984 40 1 0 1.514386 5.970891 7.117691 41 1 0 1.950186 8.707173 2.381139 42 1 0 0.405471 10.868394 -0.977345 43 1 0 -1.620078 11.499975 0.395489 44 1 0 -0.926516 11.086822 4.818669 45 1 0 -0.258432 10.105037 6.133489 46 1 0 -0.459406 6.501149 3.614701 47 1 0 -2.233394 6.489496 3.626979 48 1 0 -1.363249 7.411799 2.393479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895815 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655778 4.232945 4.793053 0.000000 5 N 5.465174 3.901386 5.602817 2.833729 0.000000 6 N 5.932120 5.201283 6.241941 3.090317 1.352036 7 N 7.649753 5.378874 5.653024 4.465251 2.188366 8 N 2.552095 5.244563 7.431881 2.784462 4.357122 9 N 9.344773 12.672402 13.210592 9.039219 10.130036 10 C 7.215355 5.880028 6.218401 4.049781 2.082438 11 C 6.631076 4.071530 5.225789 3.778748 1.345561 12 C 4.111946 3.001380 5.819800 2.422203 1.446413 13 C 4.042779 2.872116 4.880184 1.404410 2.497364 14 C 2.845143 2.993074 5.875743 2.436859 3.846913 15 C 3.701645 3.809255 5.599709 2.949529 5.052507 16 C 1.736778 4.211301 7.169753 2.945723 4.263203 17 C 1.719412 6.317005 9.540371 5.003178 5.931259 18 C 2.541084 6.331327 8.806096 4.104948 5.332729 19 C 8.190887 11.560400 12.310139 8.009573 9.135787 20 C 3.986163 7.617634 9.514763 4.782760 6.031357 21 C 4.702629 8.695736 10.862714 6.098502 7.015175 22 C 6.074934 9.921711 11.666154 6.984903 7.919249 23 C 6.761094 10.196347 11.260788 6.791589 7.966036 24 C 6.291544 9.298358 9.966254 5.639294 7.112551 25 C 4.977202 7.980693 9.022061 4.504120 6.096290 26 C 5.266794 2.371879 3.619181 2.355671 3.026417 27 C 6.425757 3.620458 2.345400 2.647564 3.662674 28 C 7.587078 4.073153 1.343352 4.030720 4.681022 29 C 7.825925 3.614678 2.347564 4.941177 5.159369 30 C 6.909549 2.344417 3.603893 4.791505 4.726951 31 C 5.596031 1.358424 4.058273 3.678795 3.697541 32 H 7.992253 6.954065 6.883939 4.779008 3.124255 33 H 6.832255 3.481865 4.982752 4.259373 2.135149 34 H 4.152545 4.778166 5.741805 0.975147 3.181428 35 H 2.840386 2.272330 6.215558 3.353162 4.125904 36 H 2.455740 7.228276 10.618628 6.066301 6.858859 37 H 4.426720 8.696465 11.380482 6.595505 7.263589 38 H 6.773532 10.779269 12.710952 8.004459 8.764614 39 H 7.115387 9.744847 9.815330 5.826431 7.440706 40 H 4.916530 7.368606 8.018421 3.656706 5.603645 41 H 6.572207 4.508162 2.587091 2.252232 3.767843 42 H 8.857828 4.504470 2.586076 5.983499 6.127135 43 H 7.341138 2.553453 4.504704 5.757970 5.456442 44 H 4.191993 2.293613 6.120143 3.357229 2.075654 45 H 3.519840 3.815273 6.768391 2.735855 2.038678 46 H 4.202112 4.644716 5.474541 2.605861 5.162418 47 H 3.441730 4.395130 6.574613 3.930898 5.958364 48 H 4.593726 3.481208 4.884397 3.352512 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405784 6.398042 0.000000 9 N 9.121001 11.183667 7.630402 0.000000 10 C 1.317228 1.358431 5.693074 9.864991 0.000000 11 C 2.201806 1.316914 5.648013 11.285144 2.085396 12 C 2.432743 3.601248 3.367191 10.032880 3.470694 13 C 3.305907 4.409369 2.975204 10.018148 4.293877 14 C 4.603988 5.896068 2.478613 10.050283 5.722245 15 C 5.734263 6.926695 3.180197 10.370830 6.775109 16 C 4.694268 6.421757 1.299494 8.886875 5.964211 17 C 6.013395 8.036849 2.302591 7.750876 7.326202 18 C 5.212050 7.342989 1.381418 6.859046 6.510142 19 C 8.191234 10.315477 6.490324 1.156906 9.021830 20 C 5.585393 7.821875 2.466975 5.385414 6.794298 21 C 6.483431 8.736036 3.729483 4.826091 7.647321 22 C 7.202637 9.446414 4.874342 3.504855 8.253450 23 C 7.133423 9.328738 5.087711 2.591600 8.087283 24 C 6.322875 8.473589 4.253279 3.507912 7.279116 25 C 5.497047 7.681213 2.874719 4.829508 6.591826 26 C 4.055346 4.388756 4.436096 11.362555 4.686232 27 C 4.435905 4.483475 5.202359 11.549769 4.812318 28 C 5.526269 5.073474 6.548395 12.868157 5.673274 29 C 6.217036 5.551853 7.214577 13.945330 6.354995 30 C 5.952535 5.471623 6.687912 13.800520 6.259744 31 C 4.938823 4.910869 5.360955 12.572999 5.474828 32 H 2.097375 2.149941 6.306100 9.547567 1.080732 33 H 3.230636 2.143583 6.153172 12.238776 3.144724 34 H 3.183394 4.948469 1.961205 8.168759 4.305875 35 H 5.087978 6.147961 3.317775 10.941572 6.150217 36 H 6.884254 8.930803 3.344343 7.699985 8.181673 37 H 6.847078 9.059459 4.065106 5.629831 8.038517 38 H 8.028068 10.252957 5.831563 3.483623 9.046486 39 H 6.588130 8.618628 4.893821 3.489405 7.420918 40 H 5.097399 7.171988 2.528048 5.643669 6.169388 41 H 4.220455 4.524310 4.955786 10.755304 4.599032 42 H 7.165147 6.279511 8.287545 14.949250 7.182954 43 H 6.744880 6.151133 7.440585 14.702881 7.030058 44 H 3.259607 3.965350 4.086849 10.966468 4.120347 45 H 2.507170 4.178438 2.754730 9.210445 3.736045 46 H 5.621559 6.933431 3.006127 9.654313 6.640457 47 H 6.627319 7.918431 3.469809 10.538745 7.732042 48 H 6.095213 6.952805 4.188037 11.338019 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380494 1.552108 0.000000 14 C 4.801649 2.546742 1.563647 0.000000 15 C 5.891900 3.919458 2.561060 1.535051 0.000000 16 C 5.455920 2.975738 2.527322 1.506668 2.481833 17 C 7.229006 4.805489 4.827536 3.916472 4.667660 18 C 6.667982 4.391117 4.281422 3.673974 4.351632 19 C 10.330506 8.961188 8.939250 8.924429 9.274591 20 C 7.366252 5.365352 5.294167 4.938755 5.488063 21 C 8.345163 6.398545 6.530807 6.145082 6.774874 22 C 9.214892 7.475259 7.596880 7.342403 7.890598 23 C 9.213396 7.668147 7.634508 7.542098 7.939726 24 C 8.334324 6.830362 6.609537 6.601394 6.880568 25 C 7.367978 5.636603 5.356578 5.241283 5.570684 26 C 3.313428 2.514658 1.525440 2.537089 3.000445 27 C 3.711280 3.579586 2.535115 3.621906 3.666182 28 C 4.379457 4.715226 3.805638 4.765444 4.658605 29 C 4.705263 5.072305 4.346934 5.118573 5.099424 30 C 4.392301 4.384547 3.843940 4.416956 4.642292 31 C 3.702383 3.103889 2.557425 3.121708 3.620392 32 H 3.128339 4.456548 5.220775 6.623071 7.623295 33 H 1.080487 2.867039 3.580542 4.883181 5.917525 34 H 4.326831 2.644623 1.931330 2.507981 3.107112 35 H 4.933355 2.744576 2.164613 1.092171 2.154604 36 H 8.153248 5.766466 5.886856 4.952381 5.664566 37 H 8.588605 6.546927 6.816498 6.306890 7.048976 38 H 10.048971 8.333708 8.556307 8.272484 8.869298 39 H 8.581245 7.288633 6.952917 7.078248 7.222953 40 H 6.822879 5.152672 4.643126 4.617567 4.797621 41 H 3.979964 3.821844 2.729825 3.865833 3.819179 42 H 5.535994 6.119006 5.429690 6.169036 6.063401 43 H 5.047546 5.061102 4.689136 5.087621 5.353329 44 H 2.737431 1.090178 2.183709 2.824580 4.234388 45 H 3.301970 1.089541 2.177439 2.730623 4.176339 46 H 6.050636 4.215426 2.777060 2.167138 1.091028 47 H 6.849810 4.714547 3.512396 2.173207 1.092111 48 H 5.885039 4.246416 2.832495 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739095 6.607850 5.702156 0.000000 20 C 3.597707 2.533586 1.473751 4.228515 0.000000 21 C 4.718345 3.028926 2.501465 3.717649 1.398531 22 C 5.973390 4.403683 3.772248 2.452564 2.418836 23 C 6.320789 5.198290 4.267478 1.434696 2.793821 24 C 5.540149 4.932860 3.762615 2.453798 2.418187 25 C 4.158408 3.753220 2.486496 3.719713 1.397670 26 C 3.869844 6.254704 5.768848 10.311387 6.779078 27 C 4.880530 7.249787 6.575021 10.562598 7.396994 28 C 6.130259 8.536176 7.923466 11.900652 8.774656 29 C 6.575740 8.987568 8.560700 12.938548 9.562234 30 C 5.867737 8.211898 7.964553 12.743817 9.100190 31 C 4.528018 6.853822 6.612094 11.496481 7.769605 32 H 6.742760 7.914477 7.011100 8.798162 7.081423 33 H 5.746385 7.658054 7.228173 11.255302 8.074454 34 H 2.474105 4.225370 3.211212 7.113469 3.810179 35 H 2.119766 4.262938 4.330782 9.802266 5.703119 36 H 3.490692 1.079139 2.203807 6.596897 2.931257 37 H 4.821497 2.743988 2.723853 4.582884 2.157277 38 H 6.860831 5.069343 4.645772 2.670527 3.401931 39 H 6.182219 5.870249 4.631730 2.672863 3.401049 40 H 3.778547 4.019609 2.684241 4.593212 2.146478 41 H 4.904323 7.156602 6.307585 9.811087 6.943516 42 H 7.639393 10.053115 9.636626 13.957837 10.632571 43 H 6.506229 8.763115 8.656872 13.628138 9.867355 44 H 3.400073 5.170432 5.022231 9.879305 6.135976 45 H 2.558887 3.943947 3.543058 8.124866 4.482529 46 H 2.770012 4.799550 4.202640 8.595139 5.103870 47 H 2.686105 4.466809 4.388923 9.434074 5.580476 48 H 3.436652 5.700056 5.408250 10.257244 6.537439 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783153 2.406992 1.384574 0.000000 26 C 8.042171 9.084480 9.045287 7.945203 6.735501 27 C 8.719911 9.630784 9.394181 8.181414 7.095225 28 C 10.100101 11.012907 10.754788 9.521541 8.457598 29 C 10.849733 11.861588 11.730245 10.552643 9.408194 30 C 10.321250 11.431518 11.461757 10.378858 9.147460 31 C 8.966241 10.098730 10.187349 9.154964 7.893530 32 H 7.840267 8.276748 8.007516 7.257048 6.763376 33 H 9.082872 10.036258 10.088899 9.190262 8.144509 34 H 5.130265 6.017318 5.859948 4.746467 3.564729 35 H 6.797614 8.066595 8.396720 7.543988 6.170932 36 H 2.929318 4.245975 5.259981 5.268283 4.272698 37 H 1.084137 2.132386 3.384097 3.865752 3.395237 38 H 2.146018 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865974 3.389636 2.141939 1.082839 41 H 8.285331 9.081938 8.713671 7.448321 6.463025 42 H 11.926850 12.928177 12.768844 11.571019 10.447701 43 H 11.040656 12.203077 12.317371 11.281509 10.017652 44 H 7.090687 8.244565 8.557840 7.787083 6.556697 45 H 5.413362 6.511662 6.812652 6.099695 4.913898 46 H 6.457841 7.445107 7.323650 6.167759 4.937626 47 H 6.776739 7.932038 8.084690 7.119799 5.807964 48 H 7.837832 8.941689 8.944254 7.835600 6.553087 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660980 5.655545 6.493287 7.263063 7.268230 33 H 3.139877 3.619072 4.026082 4.049344 3.616192 34 H 3.201537 3.615002 4.998084 5.879701 5.637724 35 H 2.758635 4.033981 4.985815 5.040566 4.088532 36 H 7.308518 8.324961 9.605876 10.026597 9.206671 37 H 8.337237 9.154950 10.520258 11.155460 10.502982 38 H 10.059545 10.651253 12.034927 12.853422 12.376967 39 H 8.172614 8.225705 9.514373 10.638538 10.605645 40 H 5.921411 6.165242 7.505994 8.506591 8.338170 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726120 3.969151 4.899078 4.952538 4.021219 45 H 3.460110 4.490118 5.708637 6.124915 5.416834 46 H 3.319212 3.651115 4.734095 5.440790 5.224107 47 H 4.011042 4.727890 5.640805 5.965565 5.414590 48 H 2.674019 3.196308 3.933216 4.245567 3.861655 31 32 33 34 35 31 C 0.000000 32 H 6.516389 0.000000 33 H 3.128576 4.158446 0.000000 34 H 4.437025 4.934877 4.911521 0.000000 35 H 2.822056 7.124888 4.814843 3.506071 0.000000 36 H 7.851660 8.718805 8.589359 5.264564 5.207349 37 H 9.126862 8.297915 9.263134 5.657288 6.806042 38 H 11.029154 9.025694 10.875222 7.038925 8.934037 39 H 9.456548 7.310967 9.459603 5.028792 8.083680 40 H 7.142098 6.411645 7.557855 2.781663 5.630662 41 H 3.363022 5.301005 4.159861 3.175949 4.518451 42 H 3.383933 8.049186 4.813687 6.931872 6.047468 43 H 2.131760 8.058586 4.140106 6.556103 4.556133 44 H 2.785539 5.155750 2.705617 3.635899 2.578557 45 H 4.092608 4.583711 3.796953 2.550772 3.021602 46 H 4.245175 7.382256 6.227262 2.679901 3.059485 47 H 4.435597 8.574538 6.849002 3.916082 2.519363 48 H 3.077761 7.890655 5.746830 3.777885 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318250 0.000000 38 H 4.710412 2.458446 0.000000 39 H 6.280005 4.949501 4.293819 0.000000 40 H 4.740646 4.289741 4.949694 2.472889 0.000000 41 H 8.232532 8.831786 10.124615 7.389921 5.487448 42 H 11.088043 12.237879 13.925084 11.616328 9.526008 43 H 9.708386 11.138112 13.116442 11.561560 9.251142 44 H 6.066282 7.098638 9.049507 8.302228 6.116883 45 H 4.852476 5.510459 7.327755 6.672257 4.604639 46 H 5.807961 6.890405 8.470667 6.393339 4.055609 47 H 5.354519 6.961492 8.862541 7.537704 5.147803 48 H 6.693441 8.112307 9.930211 8.103147 5.716220 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458666 5.951107 4.496248 0.000000 45 H 4.572980 7.182439 6.060080 1.771719 0.000000 46 H 3.492041 6.395915 6.057949 4.764045 4.401441 47 H 4.896177 6.880273 5.993629 4.925795 4.822364 48 H 3.557668 5.141874 4.557533 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308885 0.0724173 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5205116690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000009 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3453 3378. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2964 2787. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000264 -0.000000560 -0.000000497 2 9 0.000000029 -0.000000029 -0.000000181 3 9 0.000000809 0.000000783 0.000000319 4 8 0.000000338 0.000000175 0.000000156 5 7 -0.000000410 0.000000385 0.000000471 6 7 -0.000000452 0.000000242 0.000000545 7 7 -0.000000206 0.000000512 0.000000787 8 7 -0.000000092 -0.000000066 -0.000000488 9 7 -0.000000421 -0.000000137 0.000000057 10 6 -0.000000438 0.000000358 0.000000666 11 6 -0.000000620 -0.000000120 0.000000542 12 6 -0.000000028 0.000000042 0.000000016 13 6 -0.000000172 0.000000072 0.000000125 14 6 0.000000180 -0.000000077 -0.000000304 15 6 0.000000374 -0.000000021 -0.000000380 16 6 0.000000310 -0.000000410 -0.000000136 17 6 -0.000000326 -0.000000651 -0.000000552 18 6 -0.000000117 -0.000000327 -0.000000395 19 6 -0.000000367 -0.000000156 -0.000000032 20 6 -0.000000251 -0.000000347 -0.000000201 21 6 -0.000000379 -0.000000559 -0.000000059 22 6 -0.000000494 -0.000000515 -0.000000220 23 6 -0.000000282 -0.000000265 -0.000000013 24 6 -0.000000056 -0.000000035 0.000000005 25 6 0.000000171 -0.000000201 -0.000000221 26 6 0.000000332 0.000000194 0.000000070 27 6 0.000000453 0.000000417 0.000000220 28 6 0.000000371 0.000000692 0.000000380 29 6 0.000000556 0.000000497 0.000000146 30 6 0.000000379 0.000000296 0.000000102 31 6 0.000000261 0.000000160 -0.000000109 32 1 -0.000000555 0.000000451 0.000000880 33 1 -0.000000238 0.000000371 0.000000494 34 1 0.000000133 0.000000105 -0.000000046 35 1 0.000000117 -0.000000285 -0.000000289 36 1 -0.000000329 -0.000000801 -0.000000603 37 1 -0.000000526 -0.000000748 -0.000000366 38 1 -0.000000644 -0.000000633 -0.000000241 39 1 0.000000073 0.000000143 0.000000052 40 1 0.000000164 0.000000052 -0.000000060 41 1 0.000000429 0.000000538 0.000000274 42 1 0.000000628 0.000000647 0.000000261 43 1 0.000000324 0.000000231 0.000000017 44 1 -0.000000277 -0.000000169 0.000000130 45 1 -0.000000358 -0.000000173 -0.000000001 46 1 0.000000615 0.000000062 -0.000000305 47 1 0.000000630 -0.000000162 -0.000000604 48 1 0.000000628 0.000000023 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000880 RMS 0.000000378 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 0.000000096 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 38 DE= 5.50D-11 DEPred=-2.94D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00261 0.00288 0.00308 0.00377 0.00795 Eigenvalues --- 0.01003 0.01133 0.01429 0.01602 0.01662 Eigenvalues --- 0.01822 0.01927 0.01996 0.02122 0.02130 Eigenvalues --- 0.02177 0.02188 0.02218 0.02223 0.02232 Eigenvalues --- 0.02238 0.02239 0.02247 0.02264 0.02274 Eigenvalues --- 0.02278 0.02293 0.02297 0.02306 0.02332 Eigenvalues --- 0.02512 0.02550 0.02566 0.03216 0.03417 Eigenvalues --- 0.04384 0.04756 0.04957 0.05120 0.05459 Eigenvalues --- 0.05566 0.05629 0.05973 0.06537 0.06861 Eigenvalues --- 0.07336 0.08242 0.09071 0.09560 0.12709 Eigenvalues --- 0.15498 0.15797 0.15888 0.15987 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16023 0.16060 0.16445 0.17263 0.17509 Eigenvalues --- 0.19181 0.19524 0.21003 0.22031 0.22327 Eigenvalues --- 0.22893 0.22966 0.23412 0.23584 0.23751 Eigenvalues --- 0.24110 0.24569 0.24937 0.24977 0.25007 Eigenvalues --- 0.25078 0.25325 0.25480 0.25870 0.26998 Eigenvalues --- 0.28023 0.28890 0.29511 0.30348 0.30895 Eigenvalues --- 0.32679 0.33828 0.34238 0.34579 0.34711 Eigenvalues --- 0.34757 0.34955 0.35063 0.35127 0.35474 Eigenvalues --- 0.35533 0.35567 0.35592 0.35616 0.35671 Eigenvalues --- 0.35836 0.35960 0.36085 0.36272 0.37735 Eigenvalues --- 0.39204 0.39337 0.40540 0.42494 0.42813 Eigenvalues --- 0.43420 0.44097 0.46095 0.46326 0.46895 Eigenvalues --- 0.47118 0.47233 0.47293 0.47921 0.48122 Eigenvalues --- 0.48501 0.49017 0.50170 0.51650 0.52362 Eigenvalues --- 0.53101 0.53919 0.55620 0.59220 0.60827 Eigenvalues --- 0.65985 0.68286 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.14442146D-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: 0.42676 0.57324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.811131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972935 7.928226 6.664840 2 9 0 -2.016164 10.804500 2.820266 3 9 0 2.344747 9.414254 -0.075972 4 8 0 1.087831 8.427472 4.442852 5 7 0 1.127851 11.183927 5.098873 6 7 0 2.113224 10.903764 5.981228 7 7 0 2.743674 12.571510 4.596206 8 7 0 -0.486050 7.382787 6.488520 9 7 0 3.760026 4.253286 12.002148 10 6 0 3.054907 11.759051 5.639459 11 6 0 1.526680 12.177260 4.283546 12 6 0 -0.105719 10.428688 5.104397 13 6 0 -0.056822 9.192872 4.166628 14 6 0 -1.345879 8.330513 4.365777 15 6 0 -1.350998 7.105458 3.440793 16 6 0 -1.469446 7.876114 5.796966 17 6 0 -2.189787 7.236985 8.030578 18 6 0 -0.870077 7.019979 7.764924 19 6 0 2.981391 4.724881 11.288175 20 6 0 0.124262 6.439267 8.684711 21 6 0 -0.111553 6.383592 10.062092 22 6 0 0.818907 5.820980 10.917636 23 6 0 2.013436 5.307972 10.404196 24 6 0 2.263965 5.367251 9.031234 25 6 0 1.324861 5.929047 8.182994 26 6 0 0.055937 9.654895 2.717219 27 6 0 1.166452 9.314387 1.949503 28 6 0 1.262924 9.758393 0.642236 29 6 0 0.289389 10.541641 0.048765 30 6 0 -0.823595 10.889371 0.803619 31 6 0 -0.916902 10.443654 2.108417 32 1 0 3.998549 11.804326 6.164314 33 1 0 0.904268 12.576092 3.495518 34 1 0 0.953512 8.014717 5.316067 35 1 0 -2.208343 8.957914 4.130489 36 1 0 -2.739647 7.013097 8.931726 37 1 0 -1.023447 6.799404 10.475497 38 1 0 0.630590 5.783626 11.984241 39 1 0 3.191668 4.971043 8.634991 40 1 0 1.514410 5.970944 7.117697 41 1 0 1.950179 8.707167 2.381138 42 1 0 0.405468 10.868389 -0.977346 43 1 0 -1.620077 11.499978 0.395489 44 1 0 -0.926510 11.086829 4.818669 45 1 0 -0.258433 10.105040 6.133488 46 1 0 -0.459416 6.501155 3.614698 47 1 0 -2.233404 6.489505 3.626982 48 1 0 -1.363263 7.411808 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895826 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655781 4.232946 4.793052 0.000000 5 N 5.465188 3.901390 5.602820 2.833727 0.000000 6 N 5.932130 5.201286 6.241947 3.090316 1.352036 7 N 7.649768 5.378880 5.653021 4.465242 2.188366 8 N 2.552095 5.244564 7.431878 2.784461 4.357115 9 N 9.344774 12.672400 13.210586 9.039215 10.130022 10 C 7.215366 5.880033 6.218404 4.049775 2.082438 11 C 6.631093 4.071536 5.225785 3.778741 1.345561 12 C 4.111960 3.001381 5.819801 2.422203 1.446413 13 C 4.042785 2.872117 4.880184 1.404410 2.497364 14 C 2.845143 2.993075 5.875742 2.436859 3.846913 15 C 3.701636 3.809254 5.599706 2.949530 5.052507 16 C 1.736779 4.211305 7.169752 2.945723 4.263204 17 C 1.719412 6.317014 9.540370 5.003180 5.931270 18 C 2.541084 6.331331 8.806094 4.104948 5.332730 19 C 8.190888 11.560399 12.310133 8.009569 9.135773 20 C 3.986164 7.617636 9.514760 4.782759 6.031353 21 C 4.702629 8.695747 10.862719 6.098510 7.015189 22 C 6.074934 9.921719 11.666157 6.984909 7.919258 23 C 6.761095 10.196346 11.260783 6.791586 7.966025 24 C 6.291545 9.298350 9.966241 5.639281 7.112520 25 C 4.977203 7.980685 9.022048 4.504106 6.096259 26 C 5.266798 2.371879 3.619182 2.355671 3.026419 27 C 6.425759 3.620458 2.345400 2.647563 3.662676 28 C 7.587079 4.073153 1.343353 4.030719 4.681026 29 C 7.825928 3.614677 2.347564 4.941177 5.159374 30 C 6.909555 2.344417 3.603893 4.791504 4.726955 31 C 5.596038 1.358424 4.058273 3.678795 3.697545 32 H 7.992263 6.954070 6.883943 4.779002 3.124255 33 H 6.832274 3.481872 4.982744 4.259365 2.135149 34 H 4.152548 4.778167 5.741804 0.975147 3.181423 35 H 2.840387 2.272332 6.215560 3.353163 4.125904 36 H 2.455740 7.228285 10.618627 6.066303 6.858872 37 H 4.426720 8.696484 11.380494 6.595521 7.263622 38 H 6.773531 10.779282 12.710960 8.004469 8.764634 39 H 7.115389 9.744833 9.815308 5.826411 7.440659 40 H 4.916533 7.368591 8.018398 3.656678 5.603594 41 H 6.572207 4.508162 2.587091 2.252230 3.767844 42 H 8.857832 4.504470 2.586076 5.983498 6.127140 43 H 7.341145 2.553453 4.504704 5.757969 5.456447 44 H 4.192013 2.293615 6.120142 3.357229 2.075654 45 H 3.519855 3.815273 6.768392 2.735857 2.038678 46 H 4.202104 4.644713 5.474534 2.605861 5.162416 47 H 3.441715 4.395130 6.574610 3.930899 5.958363 48 H 4.593718 3.481204 4.884396 3.352515 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405774 6.398032 0.000000 9 N 9.120981 11.183640 7.630402 0.000000 10 C 1.317228 1.358431 5.693063 9.864964 0.000000 11 C 2.201806 1.316914 5.648005 11.285124 2.085397 12 C 2.432743 3.601248 3.367188 10.032873 3.470694 13 C 3.305907 4.409366 2.975202 10.018145 4.293875 14 C 4.603987 5.896066 2.478614 10.050284 5.722242 15 C 5.734263 6.926691 3.180202 10.370836 6.775106 16 C 4.694266 6.421756 1.299494 8.886875 5.964208 17 C 6.013402 8.036859 2.302590 7.750877 7.326210 18 C 5.212048 7.342988 1.381418 6.859046 6.510139 19 C 8.191215 10.315452 6.490324 1.156906 9.021804 20 C 5.585384 7.821866 2.466975 5.385414 6.794287 21 C 6.483443 8.736050 3.729485 4.826090 7.647334 22 C 7.202644 9.446421 4.874344 3.504855 8.253456 23 C 7.133406 9.328718 5.087711 2.591600 8.087261 24 C 6.322835 8.473544 4.253277 3.507912 7.279068 25 C 5.497008 7.681172 2.874717 4.829508 6.591781 26 C 4.055349 4.388754 4.436095 11.362552 4.686233 27 C 4.435910 4.483471 5.202356 11.549764 4.812319 28 C 5.526275 5.073473 6.548392 12.868152 5.673277 29 C 6.217043 5.551856 7.214576 13.945326 6.355001 30 C 5.952541 5.471628 6.687912 13.800517 6.259750 31 C 4.938828 4.910873 5.360955 12.572996 5.474832 32 H 2.097375 2.149941 6.306087 9.547534 1.080732 33 H 3.230636 2.143583 6.153167 12.238759 3.144724 34 H 3.183388 4.948458 1.961203 8.168756 4.305865 35 H 5.087976 6.147962 3.317775 10.941571 6.150216 36 H 6.884264 8.930818 3.344343 7.699987 8.181685 37 H 6.847110 9.059496 4.065110 5.629831 8.038552 38 H 8.028087 10.252978 5.831565 3.483623 9.046506 39 H 6.588071 8.618561 4.893818 3.489406 7.420847 40 H 5.097337 7.171923 2.528044 5.643669 6.169319 41 H 4.220458 4.524302 4.955783 10.755298 4.599030 42 H 7.165154 6.279515 8.287544 14.949245 7.182960 43 H 6.744886 6.151140 7.440585 14.702877 7.030065 44 H 3.259607 3.965352 4.086849 10.966463 4.120348 45 H 2.507169 4.178439 2.754726 9.210440 3.736046 46 H 5.621557 6.933423 3.006133 9.654322 6.640451 47 H 6.627317 7.918427 3.469812 10.538752 7.732038 48 H 6.095215 6.952802 4.188042 11.338027 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380491 1.552108 0.000000 14 C 4.801648 2.546742 1.563647 0.000000 15 C 5.891896 3.919458 2.561060 1.535051 0.000000 16 C 5.455920 2.975741 2.527323 1.506669 2.481833 17 C 7.229018 4.805501 4.827540 3.916472 4.667654 18 C 6.667982 4.391121 4.281423 3.673975 4.351632 19 C 10.330488 8.961182 8.939247 8.924430 9.274597 20 C 7.366247 5.365353 5.294167 4.938756 5.488066 21 C 8.345178 6.398560 6.530815 6.145085 6.774874 22 C 9.214901 7.475270 7.596886 7.342405 7.890599 23 C 9.213382 7.668143 7.634505 7.542098 7.939732 24 C 8.334288 6.830344 6.609526 6.601393 6.880578 25 C 7.367944 5.636584 5.356566 5.241281 5.570693 26 C 3.313426 2.514658 1.525440 2.537089 3.000443 27 C 3.711275 3.579587 2.535115 3.621905 3.666179 28 C 4.379455 4.715226 3.805638 4.765443 4.658602 29 C 4.705264 5.072306 4.346934 5.118573 5.099420 30 C 4.392305 4.384548 3.843940 4.416957 4.642288 31 C 3.702386 3.103890 2.557425 3.121708 3.620390 32 H 3.128339 4.456548 5.220773 6.623067 7.623292 33 H 1.080487 2.867039 3.580539 4.883181 5.917522 34 H 4.326821 2.644622 1.931329 2.507982 3.107116 35 H 4.933357 2.744576 2.164614 1.092171 2.154604 36 H 8.153264 5.766480 5.886861 4.952380 5.664559 37 H 8.588640 6.546956 6.816515 6.306896 7.048973 38 H 10.048992 8.333727 8.556317 8.272488 8.869297 39 H 8.581191 7.288604 6.952899 7.078245 7.222965 40 H 6.822824 5.152638 4.643103 4.617563 4.797636 41 H 3.979957 3.821844 2.729824 3.865832 3.819177 42 H 5.535996 6.119007 5.429691 6.169035 6.063397 43 H 5.047552 5.061103 4.689136 5.087621 5.353326 44 H 2.737433 1.090178 2.183709 2.824581 4.234389 45 H 3.301971 1.089541 2.177438 2.730621 4.176338 46 H 6.050629 4.215426 2.777058 2.167137 1.091028 47 H 6.849808 4.714548 3.512396 2.173207 1.092111 48 H 5.885037 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739096 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718346 3.028924 2.501465 3.717648 1.398531 22 C 5.973391 4.403682 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540148 4.932862 3.762615 2.453798 2.418187 25 C 4.158407 3.753222 2.486497 3.719713 1.397670 26 C 3.869845 6.254707 5.768849 10.311384 6.779078 27 C 4.880529 7.249788 6.575020 10.562593 7.396992 28 C 6.130258 8.536177 7.923465 11.900647 8.774654 29 C 6.575740 8.987570 8.560700 12.938544 9.562233 30 C 5.867739 8.211903 7.964554 12.743813 9.100190 31 C 4.528019 6.853828 6.612096 11.496478 7.769605 32 H 6.742756 7.914483 7.011094 8.798131 7.081409 33 H 5.746388 7.658069 7.228176 11.255287 8.074451 34 H 2.474106 4.225372 3.211212 7.113466 3.810178 35 H 2.119766 4.262938 4.330782 9.802265 5.703119 36 H 3.490692 1.079139 2.203808 6.596898 2.931258 37 H 4.821500 2.743985 2.723854 4.582883 2.157278 38 H 6.860832 5.069341 4.645772 2.670527 3.401931 39 H 6.182217 5.870252 4.631730 2.672863 3.401049 40 H 3.778545 4.019613 2.684242 4.593212 2.146479 41 H 4.904322 7.156601 6.307583 9.811081 6.943513 42 H 7.639393 10.053117 9.636627 13.957833 10.632570 43 H 6.506231 8.763120 8.656874 13.628136 9.867356 44 H 3.400078 5.170448 5.022238 9.879301 6.135978 45 H 2.558889 3.943960 3.543063 8.124861 4.482531 46 H 2.770012 4.799544 4.202642 8.595148 5.103875 47 H 2.686103 4.466798 4.388921 9.434080 5.580478 48 H 3.436651 5.700051 5.408250 10.257251 6.537442 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783153 2.406992 1.384574 0.000000 26 C 8.042179 9.084486 9.045284 7.945192 6.735489 27 C 8.719917 9.630789 9.394177 8.181402 7.095211 28 C 10.100107 11.012912 10.754784 9.521528 8.457586 29 C 10.849740 11.861594 11.730242 10.552631 9.408183 30 C 10.321258 11.431524 11.461755 10.378848 9.147450 31 C 8.966250 10.098737 10.187347 9.154954 7.893520 32 H 7.840278 8.276752 8.007489 7.256993 6.763326 33 H 9.082888 10.036268 10.088888 9.190230 8.144479 34 H 5.130272 6.017324 5.859946 4.746455 3.564715 35 H 6.797616 8.066596 8.396719 7.543985 6.170929 36 H 2.929314 4.245974 5.259983 5.268287 4.272703 37 H 1.084137 2.132386 3.384096 3.865752 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865974 3.389636 2.141938 1.082839 41 H 8.285337 9.081942 8.713667 7.448307 6.463011 42 H 11.926857 12.928182 12.768841 11.571008 10.447689 43 H 11.040665 12.203084 12.317369 11.281499 10.017643 44 H 7.090704 8.244577 8.557837 7.787067 6.556681 45 H 5.413379 6.511675 6.812649 6.099678 4.913879 46 H 6.457842 7.445110 7.323658 6.167772 4.937639 47 H 6.776733 7.932034 8.084695 7.119812 5.807978 48 H 7.837832 8.941691 8.944260 7.835609 6.553095 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660982 5.655546 6.493292 7.263070 7.268237 33 H 3.139874 3.619064 4.026075 4.049343 3.616194 34 H 3.201537 3.615001 4.998083 5.879700 5.637723 35 H 2.758637 4.033982 4.985816 5.040568 4.088534 36 H 7.308522 8.324962 9.605877 10.026599 9.206676 37 H 8.337252 9.154964 10.520272 11.155475 10.502999 38 H 10.059555 10.651262 12.034936 12.853432 12.376978 39 H 8.172596 8.225685 9.514353 10.638518 10.605627 40 H 5.921390 6.165218 7.505972 8.506571 8.338152 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726120 3.969151 4.899077 4.952537 4.021219 45 H 3.460110 4.490119 5.708638 6.124916 5.416834 46 H 3.319207 3.651109 4.734088 5.440783 5.224101 47 H 4.011041 4.727888 5.640802 5.965563 5.414588 48 H 2.674019 3.196308 3.933215 4.245563 3.861651 31 32 33 34 35 31 C 0.000000 32 H 6.516393 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437025 4.934867 4.911513 0.000000 35 H 2.822059 7.124887 4.814847 3.506072 0.000000 36 H 7.851667 8.718815 8.589377 5.264567 5.207349 37 H 9.126879 8.297950 9.263170 5.657302 6.806047 38 H 11.029165 9.025714 10.875243 7.038934 8.934040 39 H 9.456531 7.310887 9.459554 5.028773 8.083675 40 H 7.142080 6.411570 7.557807 2.781634 5.630657 41 H 3.363022 5.301003 4.159851 3.175947 4.518452 42 H 3.383933 8.049194 4.813686 6.931871 6.047471 43 H 2.131760 8.058594 4.140111 6.556103 4.556136 44 H 2.785539 5.155751 2.705621 3.635898 2.578558 45 H 4.092608 4.583712 3.796954 2.550772 3.021598 46 H 4.245171 7.382251 6.227255 2.679905 3.059485 47 H 4.435597 8.574533 6.849002 3.916084 2.519364 48 H 3.077758 7.890655 5.746827 3.777891 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318240 0.000000 38 H 4.710408 2.458445 0.000000 39 H 6.280011 4.949501 4.293819 0.000000 40 H 4.740653 4.289741 4.949694 2.472888 0.000000 41 H 8.232531 8.831798 10.124623 7.389899 5.487423 42 H 11.088045 12.237894 13.925094 11.616309 9.525988 43 H 9.708393 11.138129 13.116454 11.561544 9.251125 44 H 6.066300 7.098670 9.049527 8.302202 6.116854 45 H 4.852492 5.510491 7.327775 6.672229 4.604605 46 H 5.807954 6.890402 8.470667 6.393356 4.055628 47 H 5.354507 6.961479 8.862533 7.537724 5.147826 48 H 6.693434 8.112306 9.930212 8.103159 5.716233 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951107 4.496248 0.000000 45 H 4.572981 7.182440 6.060080 1.771719 0.000000 46 H 3.492036 6.395907 6.057943 4.764045 4.401442 47 H 4.896175 6.880270 5.993627 4.925797 4.822363 48 H 3.557669 5.141871 4.557528 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724174 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5206280852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000007 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2811 2692. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000067 -0.000000555 -0.000000545 2 9 0.000000079 -0.000000082 -0.000000148 3 9 0.000000730 0.000000832 0.000000379 4 8 0.000000216 0.000000211 0.000000110 5 7 -0.000000428 0.000000260 0.000000336 6 7 -0.000000277 0.000000098 0.000000587 7 7 -0.000000498 0.000000391 0.000000781 8 7 0.000000021 -0.000000252 -0.000000311 9 7 -0.000000300 -0.000000218 0.000000170 10 6 -0.000000513 0.000000446 0.000000707 11 6 -0.000000293 0.000000293 0.000000500 12 6 -0.000000218 -0.000000093 0.000000063 13 6 0.000000046 0.000000081 0.000000041 14 6 0.000000204 -0.000000125 -0.000000257 15 6 0.000000471 -0.000000039 -0.000000392 16 6 -0.000000047 -0.000000283 -0.000000390 17 6 -0.000000196 -0.000000582 -0.000000543 18 6 -0.000000188 -0.000000430 -0.000000196 19 6 -0.000000649 0.000000001 -0.000000266 20 6 -0.000000179 -0.000000338 -0.000000254 21 6 -0.000000358 -0.000000519 -0.000000225 22 6 -0.000000257 -0.000000520 -0.000000244 23 6 -0.000000212 -0.000000301 0.000000010 24 6 -0.000000147 -0.000000116 0.000000142 25 6 0.000000046 -0.000000195 -0.000000076 26 6 0.000000267 0.000000224 0.000000070 27 6 0.000000445 0.000000452 0.000000204 28 6 0.000000525 0.000000622 0.000000286 29 6 0.000000534 0.000000529 0.000000168 30 6 0.000000368 0.000000291 0.000000064 31 6 0.000000201 0.000000177 0.000000000 32 1 -0.000000586 0.000000449 0.000000882 33 1 -0.000000268 0.000000288 0.000000519 34 1 0.000000103 0.000000103 0.000000021 35 1 0.000000138 -0.000000243 -0.000000329 36 1 -0.000000295 -0.000000767 -0.000000613 37 1 -0.000000502 -0.000000649 -0.000000367 38 1 -0.000000594 -0.000000559 -0.000000260 39 1 -0.000000024 0.000000077 0.000000070 40 1 0.000000102 -0.000000023 -0.000000089 41 1 0.000000441 0.000000542 0.000000270 42 1 0.000000637 0.000000647 0.000000249 43 1 0.000000332 0.000000217 0.000000004 44 1 -0.000000270 -0.000000122 0.000000073 45 1 -0.000000332 -0.000000155 0.000000082 46 1 0.000000581 0.000000067 -0.000000318 47 1 0.000000583 -0.000000182 -0.000000594 48 1 0.000000626 0.000000048 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000882 RMS 0.000000368 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 0.000000067 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 39 DE= 9.09D-12 DEPred=-3.81D-11 R=-2.39D-01 Trust test=-2.39D-01 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00221 0.00297 0.00319 0.00552 0.00790 Eigenvalues --- 0.01009 0.01140 0.01422 0.01562 0.01651 Eigenvalues --- 0.01822 0.01926 0.01994 0.02122 0.02129 Eigenvalues --- 0.02177 0.02188 0.02218 0.02223 0.02232 Eigenvalues --- 0.02238 0.02239 0.02248 0.02264 0.02273 Eigenvalues --- 0.02284 0.02291 0.02296 0.02305 0.02331 Eigenvalues --- 0.02511 0.02548 0.02564 0.03216 0.03421 Eigenvalues --- 0.04357 0.04766 0.04999 0.05130 0.05462 Eigenvalues --- 0.05560 0.05628 0.05970 0.06536 0.06789 Eigenvalues --- 0.07310 0.08247 0.09072 0.09527 0.12697 Eigenvalues --- 0.15478 0.15818 0.15892 0.15989 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16010 Eigenvalues --- 0.16019 0.16060 0.16476 0.17282 0.17536 Eigenvalues --- 0.19242 0.19503 0.20999 0.22031 0.22331 Eigenvalues --- 0.22814 0.22975 0.23430 0.23572 0.23738 Eigenvalues --- 0.24078 0.24571 0.24920 0.24981 0.25011 Eigenvalues --- 0.25060 0.25324 0.25471 0.25870 0.26956 Eigenvalues --- 0.27999 0.28884 0.29511 0.30345 0.30892 Eigenvalues --- 0.32636 0.33677 0.34249 0.34579 0.34706 Eigenvalues --- 0.34744 0.34952 0.35044 0.35065 0.35472 Eigenvalues --- 0.35533 0.35565 0.35591 0.35612 0.35670 Eigenvalues --- 0.35836 0.35955 0.36083 0.36231 0.37878 Eigenvalues --- 0.39140 0.39375 0.40574 0.42521 0.42816 Eigenvalues --- 0.43411 0.44061 0.46075 0.46134 0.46881 Eigenvalues --- 0.47106 0.47245 0.47288 0.47851 0.48092 Eigenvalues --- 0.48495 0.48991 0.50061 0.51662 0.52399 Eigenvalues --- 0.53107 0.53920 0.55650 0.59196 0.60806 Eigenvalues --- 0.65922 0.68190 1.30312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-9.16017066D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20970846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28203 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95487 R22 2.88266 0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90082 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10700 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96172 0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93362 A29 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90862 A31 1.90286 -0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 -0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 -0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 -0.00000 0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 -0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 0.00000 0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A55 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A58 2.09651 -0.00000 0.00000 -0.00000 -0.00000 2.09651 A59 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A60 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 0.00000 0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 -0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08219 0.00000 0.00000 -0.00000 -0.00000 2.08219 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.10458 -0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A70 2.08900 -0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 0.00000 0.00000 -0.00000 -0.00000 2.10213 A72 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A73 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07425 A74 2.13868 0.00000 0.00000 -0.00000 -0.00000 2.13868 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09652 0.00000 0.00000 -0.00000 -0.00000 2.09652 A77 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A78 2.07881 0.00000 0.00000 -0.00000 -0.00000 2.07881 A79 2.12401 0.00000 0.00000 -0.00000 -0.00000 2.12401 A80 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A81 2.07909 0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 -0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A84 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 A85 3.14369 0.00000 0.00000 0.00000 0.00000 3.14369 D1 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D2 3.11415 0.00000 0.00000 0.00001 0.00001 3.11416 D3 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11222 -0.00000 0.00000 0.00000 0.00000 -3.11222 D5 1.22002 -0.00000 0.00000 0.00001 0.00001 1.22003 D6 -0.89177 0.00000 0.00000 0.00001 0.00001 -0.89176 D7 -2.98790 -0.00000 0.00000 0.00001 0.00001 -2.98789 D8 0.00234 0.00000 0.00000 -0.00000 -0.00000 0.00233 D9 3.11247 0.00000 0.00000 0.00001 0.00001 3.11248 D10 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D11 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D12 -3.11005 -0.00000 0.00000 -0.00001 -0.00001 -3.11006 D13 0.03827 -0.00000 0.00000 -0.00001 -0.00001 0.03826 D14 -1.58198 0.00000 0.00000 0.00000 0.00000 -1.58198 D15 2.55836 -0.00000 0.00000 0.00001 0.00001 2.55836 D16 0.51660 0.00000 0.00000 0.00001 0.00001 0.51661 D17 1.52097 0.00000 0.00000 0.00001 0.00001 1.52099 D18 -0.62187 -0.00000 0.00000 0.00002 0.00002 -0.62186 D19 -2.66363 0.00000 0.00000 0.00002 0.00002 -2.66361 D20 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D21 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D24 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D25 3.13777 -0.00000 0.00000 0.00000 0.00000 3.13777 D26 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D27 -3.12043 -0.00000 0.00000 -0.00001 -0.00001 -3.12044 D28 0.01198 -0.00000 0.00000 -0.00000 -0.00000 0.01198 D29 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13967 D30 0.89624 -0.00000 0.00000 0.00001 0.00001 0.89625 D31 3.01448 0.00000 0.00000 0.00001 0.00001 3.01448 D32 -1.15065 0.00000 0.00000 0.00001 0.00001 -1.15065 D33 3.02707 0.00000 0.00000 0.00001 0.00001 3.02708 D34 -1.13788 0.00000 0.00000 0.00001 0.00001 -1.13787 D35 0.98018 0.00000 0.00000 0.00001 0.00001 0.98018 D36 -1.16550 -0.00000 0.00000 0.00001 0.00001 -1.16549 D37 0.95274 -0.00000 0.00000 0.00001 0.00001 0.95274 D38 3.07079 0.00000 0.00000 0.00001 0.00001 3.07080 D39 -1.04190 -0.00000 0.00000 0.00001 0.00001 -1.04189 D40 1.08789 0.00000 0.00000 0.00001 0.00001 1.08790 D41 -3.13038 -0.00000 0.00000 0.00001 0.00001 -3.13038 D42 3.12659 -0.00000 0.00000 0.00001 0.00001 3.12660 D43 -1.02680 0.00000 0.00000 0.00001 0.00001 -1.02680 D44 1.03810 -0.00000 0.00000 0.00001 0.00001 1.03811 D45 1.01736 0.00000 0.00000 0.00001 0.00001 1.01737 D46 -3.13603 0.00000 0.00000 0.00001 0.00001 -3.13602 D47 -1.07112 -0.00000 0.00000 0.00001 0.00001 -1.07112 D48 -0.01729 -0.00000 0.00000 -0.00000 -0.00000 -0.01729 D49 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D50 2.06179 0.00000 0.00000 -0.00000 -0.00000 2.06179 D51 -1.06103 0.00000 0.00000 -0.00000 -0.00000 -1.06103 D52 -2.11156 -0.00000 0.00000 -0.00000 -0.00000 -2.11157 D53 1.04880 -0.00000 0.00000 -0.00000 -0.00000 1.04879 D54 0.99815 -0.00000 0.00000 0.00000 0.00000 0.99816 D55 3.09382 -0.00000 0.00000 0.00000 0.00000 3.09383 D56 -1.09639 -0.00000 0.00000 0.00000 0.00000 -1.09639 D57 -1.14602 0.00000 0.00000 0.00001 0.00001 -1.14601 D58 0.94965 0.00000 0.00000 0.00001 0.00001 0.94966 D59 3.04262 0.00000 0.00000 0.00001 0.00001 3.04263 D60 3.07459 -0.00000 0.00000 0.00000 0.00000 3.07459 D61 -1.11293 -0.00000 0.00000 0.00000 0.00000 -1.11292 D62 0.98005 -0.00000 0.00000 0.00000 0.00000 0.98005 D63 2.37880 -0.00000 0.00000 -0.00004 -0.00004 2.37876 D64 -0.79243 -0.00000 0.00000 -0.00003 -0.00003 -0.79246 D65 -1.75308 -0.00000 0.00000 -0.00004 -0.00004 -1.75312 D66 1.35888 -0.00000 0.00000 -0.00003 -0.00003 1.35885 D67 0.31797 -0.00000 0.00000 -0.00004 -0.00004 0.31793 D68 -2.85326 -0.00000 0.00000 -0.00003 -0.00003 -2.85329 D69 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D70 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D71 3.10508 0.00000 0.00000 -0.00000 -0.00000 3.10507 D72 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02149 D73 2.84619 -0.00000 0.00000 -0.00002 -0.00002 2.84617 D74 -0.29872 -0.00000 0.00000 -0.00002 -0.00002 -0.29874 D75 -0.31117 -0.00000 0.00000 -0.00002 -0.00002 -0.31119 D76 2.82709 -0.00000 0.00000 -0.00002 -0.00002 2.82707 D77 3.12659 0.00000 0.00000 -0.00000 -0.00000 3.12659 D78 -0.03415 -0.00000 0.00000 -0.00000 -0.00000 -0.03415 D79 -0.01171 0.00000 0.00000 -0.00000 -0.00000 -0.01171 D80 3.11074 -0.00000 0.00000 -0.00000 -0.00000 3.11074 D81 -3.12969 0.00000 0.00000 0.00000 0.00000 -3.12969 D82 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D83 0.00864 0.00000 0.00000 0.00000 0.00000 0.00865 D84 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D85 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D86 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D87 -3.11616 -0.00000 0.00000 0.00000 0.00000 -3.11616 D88 0.01612 0.00000 0.00000 0.00000 0.00000 0.01612 D89 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D90 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D91 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D92 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D93 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D94 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D95 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D96 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D97 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00043 D98 -3.13546 0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D100 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D101 -3.12467 0.00000 0.00000 0.00000 0.00000 -3.12467 D102 0.01280 0.00000 0.00000 0.00000 0.00000 0.01280 D103 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.769551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972916 7.928272 6.664855 2 9 0 -2.016169 10.804479 2.820259 3 9 0 2.344766 9.414271 -0.075963 4 8 0 1.087841 8.427480 4.442858 5 7 0 1.127833 11.183943 5.098866 6 7 0 2.113214 10.903792 5.981215 7 7 0 2.743629 12.571560 4.596203 8 7 0 -0.486046 7.382773 6.488517 9 7 0 3.760005 4.253225 12.002137 10 6 0 3.054881 11.759098 5.639449 11 6 0 1.526641 12.177291 4.283545 12 6 0 -0.105727 10.428688 5.104394 13 6 0 -0.056817 9.192872 4.166628 14 6 0 -1.345868 8.330502 4.365775 15 6 0 -1.350971 7.105442 3.440799 16 6 0 -1.469437 7.876115 5.796967 17 6 0 -2.189772 7.237029 8.030594 18 6 0 -0.870070 7.019989 7.764929 19 6 0 2.981375 4.724833 11.288167 20 6 0 0.124264 6.439263 8.684713 21 6 0 -0.111529 6.383630 10.062100 22 6 0 0.818926 5.821004 10.917641 23 6 0 2.013426 5.307939 10.404191 24 6 0 2.263933 5.367175 9.031223 25 6 0 1.324835 5.928986 8.182986 26 6 0 0.055943 9.654894 2.717219 27 6 0 1.166465 9.314395 1.949507 28 6 0 1.262936 9.758400 0.642240 29 6 0 0.289397 10.541639 0.048765 30 6 0 -0.823593 10.889359 0.803615 31 6 0 -0.916901 10.443643 2.108414 32 1 0 3.998524 11.804387 6.164302 33 1 0 0.904220 12.576116 3.495522 34 1 0 0.953520 8.014720 5.316069 35 1 0 -2.208335 8.957895 4.130477 36 1 0 -2.739629 7.013163 8.931749 37 1 0 -1.023399 6.799488 10.475510 38 1 0 0.630627 5.783683 11.984249 39 1 0 3.191613 4.970922 8.634974 40 1 0 1.514366 5.970851 7.117685 41 1 0 1.950196 8.707182 2.381145 42 1 0 0.405476 10.868387 -0.977346 43 1 0 -1.620080 11.499959 0.395481 44 1 0 -0.926526 11.086819 4.818665 45 1 0 -0.258435 10.105042 6.133487 46 1 0 -0.459388 6.501145 3.614715 47 1 0 -2.233376 6.489485 3.626984 48 1 0 -1.363228 7.411786 2.393485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895800 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655773 4.232945 4.793053 0.000000 5 N 5.465150 3.901383 5.602814 2.833731 0.000000 6 N 5.932100 5.201280 6.241931 3.090316 1.352036 7 N 7.649728 5.378868 5.653026 4.465260 2.188366 8 N 2.552095 5.244566 7.431883 2.784466 4.357136 9 N 9.344773 12.672411 13.210594 9.039224 10.130071 10 C 7.215333 5.880024 6.218393 4.049785 2.082438 11 C 6.631049 4.071526 5.225793 3.778757 1.345561 12 C 4.111921 3.001380 5.819799 2.422203 1.446413 13 C 4.042769 2.872116 4.880184 1.404410 2.497364 14 C 2.845144 2.993073 5.875744 2.436859 3.846914 15 C 3.701661 3.809257 5.599712 2.949527 5.052507 16 C 1.736778 4.211298 7.169755 2.945723 4.263202 17 C 1.719412 6.316996 9.540371 5.003176 5.931245 18 C 2.541084 6.331325 8.806097 4.104949 5.332732 19 C 8.190887 11.560407 12.310141 8.009577 9.135818 20 C 3.986163 7.617636 9.514764 4.782763 6.031371 21 C 4.702630 8.695736 10.862711 6.098499 7.015177 22 C 6.074935 9.921713 11.666151 6.984901 7.919260 23 C 6.761094 10.196353 11.260790 6.791593 7.966064 24 C 6.291543 9.298367 9.966262 5.639305 7.112591 25 C 4.977201 7.980701 9.022068 4.504132 6.096325 26 C 5.266786 2.371879 3.619181 2.355671 3.026415 27 C 6.425754 3.620458 2.345400 2.647564 3.662672 28 C 7.587075 4.073153 1.343352 4.030720 4.681019 29 C 7.825920 3.614678 2.347564 4.941177 5.159365 30 C 6.909541 2.344417 3.603893 4.791505 4.726947 31 C 5.596021 1.358424 4.058273 3.678794 3.697538 32 H 7.992233 6.954061 6.883928 4.779010 3.124255 33 H 6.832226 3.481859 4.982765 4.259383 2.135149 34 H 4.152541 4.778167 5.741805 0.975147 3.181437 35 H 2.840383 2.272328 6.215557 3.353162 4.125904 36 H 2.455740 7.228264 10.618629 6.066297 6.858839 37 H 4.426721 8.696460 11.380475 6.595497 7.263577 38 H 6.773532 10.779269 12.710946 8.004454 8.764618 39 H 7.115386 9.744860 9.815342 5.826448 7.440758 40 H 4.916529 7.368617 8.018434 3.656727 5.603693 41 H 6.572207 4.508162 2.587091 2.252232 3.767841 42 H 8.857824 4.504470 2.586076 5.983499 6.127131 43 H 7.341128 2.553453 4.504704 5.757970 5.456438 44 H 4.191962 2.293614 6.120143 3.357229 2.075654 45 H 3.519814 3.815275 6.768389 2.735854 2.038678 46 H 4.202127 4.644719 5.474549 2.605860 5.162420 47 H 3.441756 4.395129 6.574616 3.930898 5.958364 48 H 4.593741 3.481212 4.884397 3.352507 5.268173 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405801 6.398059 0.000000 9 N 9.121044 11.183719 7.630401 0.000000 10 C 1.317228 1.358431 5.693093 9.865045 0.000000 11 C 2.201806 1.316914 5.648027 11.285184 2.085396 12 C 2.432743 3.601248 3.367200 10.032900 3.470694 13 C 3.305905 4.409372 2.975208 10.018155 4.293877 14 C 4.603989 5.896071 2.478612 10.050281 5.722247 15 C 5.734262 6.926698 3.180187 10.370811 6.775110 16 C 4.694270 6.421757 1.299494 8.886874 5.964212 17 C 6.013384 8.036834 2.302591 7.750876 7.326190 18 C 5.212058 7.342996 1.381418 6.859045 6.510151 19 C 8.191274 10.315524 6.490323 1.156906 9.021879 20 C 5.585413 7.821895 2.466975 5.385414 6.794320 21 C 6.483437 8.736041 3.729483 4.826090 7.647329 22 C 7.202653 9.446431 4.874342 3.504855 8.253469 23 C 7.133459 9.328778 5.087711 2.591600 8.087326 24 C 6.322926 8.473646 4.253278 3.507911 7.279177 25 C 5.497093 7.681261 2.874719 4.829507 6.591878 26 C 4.055341 4.388756 4.436099 11.362562 4.686229 27 C 4.435898 4.483477 5.202361 11.549773 4.812314 28 C 5.526260 5.073474 6.548396 12.868161 5.673267 29 C 6.217028 5.551849 7.214579 13.945335 6.354987 30 C 5.952528 5.471618 6.687914 13.800527 6.259737 31 C 4.938818 4.910866 5.360958 12.573006 5.474823 32 H 2.097375 2.149941 6.306120 9.547631 1.080732 33 H 3.230636 2.143583 6.153184 12.238812 3.144724 34 H 3.183402 4.948483 1.961209 8.168764 4.305887 35 H 5.087980 6.147961 3.317777 10.941574 6.150218 36 H 6.884238 8.930781 3.344343 7.699985 8.181656 37 H 6.847068 9.059446 4.065105 5.629831 8.038506 38 H 8.028075 10.252964 5.831562 3.483623 9.046495 39 H 6.588196 8.618704 4.893821 3.489405 7.420997 40 H 5.097459 7.172051 2.528048 5.643669 6.169455 41 H 4.220447 4.524315 4.955788 10.755307 4.599029 42 H 7.165138 6.279507 8.287546 14.949255 7.182945 43 H 6.744874 6.151126 7.440587 14.702888 7.030051 44 H 3.259608 3.965348 4.086855 10.966487 4.120346 45 H 2.507171 4.178437 2.754742 9.210465 3.736046 46 H 5.621557 6.933439 3.006113 9.654287 6.640460 47 H 6.627319 7.918434 3.469798 10.538722 7.732044 48 H 6.095209 6.952806 4.188028 11.337999 6.996792 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380498 1.552108 0.000000 14 C 4.801651 2.546742 1.563647 0.000000 15 C 5.891903 3.919458 2.561060 1.535050 0.000000 16 C 5.455919 2.975734 2.527321 1.506668 2.481834 17 C 7.228989 4.805474 4.827530 3.916472 4.667667 18 C 6.667985 4.391116 4.281422 3.673973 4.351628 19 C 10.330542 8.961206 8.939256 8.924427 9.274573 20 C 7.366267 5.365360 5.294170 4.938754 5.488054 21 C 8.345166 6.398544 6.530805 6.145081 6.774869 22 C 9.214904 7.475264 7.596880 7.342401 7.890589 23 C 9.213428 7.668163 7.634514 7.542096 7.939711 24 C 8.334370 6.830387 6.609548 6.601392 6.880548 25 C 7.368017 5.636626 5.356589 5.241282 5.570666 26 C 3.313430 2.514658 1.525440 2.537089 3.000447 27 C 3.711285 3.579586 2.535115 3.621907 3.666184 28 C 4.379460 4.715225 3.805638 4.765445 4.658608 29 C 4.705263 5.072304 4.346934 5.118573 5.099427 30 C 4.392299 4.384547 3.843940 4.416956 4.642294 31 C 3.702382 3.103889 2.557424 3.121707 3.620395 32 H 3.128339 4.456548 5.220775 6.623073 7.623296 33 H 1.080487 2.867038 3.580547 4.883183 5.917530 34 H 4.326843 2.644627 1.931330 2.507980 3.107105 35 H 4.933355 2.744578 2.164614 1.092171 2.154603 36 H 8.153225 5.766446 5.886849 4.952381 5.664576 37 H 8.588591 6.546915 6.816491 6.306889 7.048976 38 H 10.048975 8.333708 8.556304 8.272483 8.869290 39 H 8.581306 7.288666 6.952933 7.078247 7.222928 40 H 6.822932 5.152704 4.643143 4.617565 4.797598 41 H 3.979972 3.821843 2.729825 3.865835 3.819181 42 H 5.535993 6.119006 5.429690 6.169036 6.063404 43 H 5.047542 5.061102 4.689135 5.087620 5.353332 44 H 2.737428 1.090179 2.183708 2.824578 4.234387 45 H 3.301969 1.089541 2.177439 2.730625 4.176339 46 H 6.050643 4.215426 2.777061 2.167138 1.091028 47 H 6.849813 4.714547 3.512396 2.173207 1.092111 48 H 5.885041 4.246415 2.832493 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739095 6.607849 5.702155 0.000000 20 C 3.597707 2.533587 1.473751 4.228514 0.000000 21 C 4.718345 3.028927 2.501465 3.717648 1.398531 22 C 5.973389 4.403683 3.772249 2.452563 2.418836 23 C 6.320789 5.198290 4.267477 1.434696 2.793821 24 C 5.540149 4.932859 3.762615 2.453797 2.418187 25 C 4.158408 3.753219 2.486496 3.719712 1.397670 26 C 3.869844 6.254699 5.768848 10.311392 6.779080 27 C 4.880530 7.249785 6.575021 10.562601 7.396996 28 C 6.130259 8.536175 7.923466 11.900655 8.774657 29 C 6.575739 8.987565 8.560699 12.938553 9.562235 30 C 5.867736 8.211893 7.964552 12.743822 9.100192 31 C 4.528016 6.853816 6.612093 11.496487 7.769607 32 H 6.742763 7.914468 7.011111 8.798220 7.081448 33 H 5.746382 7.658036 7.228174 11.255334 8.074466 34 H 2.474105 4.225367 3.211212 7.113474 3.810182 35 H 2.119766 4.262937 4.330783 9.802267 5.703121 36 H 3.490692 1.079139 2.203807 6.596896 2.931257 37 H 4.821497 2.743990 2.723853 4.582883 2.157277 38 H 6.860831 5.069344 4.645772 2.670526 3.401930 39 H 6.182218 5.870249 4.631730 2.672863 3.401049 40 H 3.778546 4.019608 2.684241 4.593212 2.146478 41 H 4.904325 7.156602 6.307587 9.811090 6.943518 42 H 7.639392 10.053112 9.636626 13.957841 10.632572 43 H 6.506227 8.763108 8.656871 13.628145 9.867357 44 H 3.400066 5.170412 5.022227 9.879323 6.135980 45 H 2.558885 3.943929 3.543057 8.124884 4.482538 46 H 2.770012 4.799556 4.202634 8.595115 5.103857 47 H 2.686107 4.466823 4.388921 9.434053 5.580467 48 H 3.436652 5.700063 5.408246 10.257226 6.537429 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042169 9.084480 9.045291 7.945213 6.735510 27 C 8.719908 9.630783 9.394185 8.181423 7.095233 28 C 10.100098 11.012906 10.754791 9.521549 8.457606 29 C 10.849730 11.861587 11.730249 10.552651 9.408202 30 C 10.321248 11.431518 11.461762 10.378867 9.147468 31 C 8.966239 10.098731 10.187354 9.154973 7.893538 32 H 7.840278 8.276771 8.007566 7.257117 6.763434 33 H 9.082872 10.036267 10.088927 9.190302 8.144543 34 H 5.130262 6.017317 5.859953 4.746478 3.564740 35 H 6.797616 8.066597 8.396722 7.543989 6.170933 36 H 2.929319 4.245976 5.259981 5.268283 4.272698 37 H 1.084137 2.132386 3.384097 3.865752 3.395237 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285328 9.081935 8.713674 7.448330 6.463034 42 H 11.926848 12.928176 12.768848 11.571027 10.447708 43 H 11.040654 12.203078 12.317376 11.281518 10.017659 44 H 7.090684 8.244568 8.557854 7.787105 6.556716 45 H 5.413361 6.511667 6.812669 6.099721 4.913922 46 H 6.457831 7.445092 7.323628 6.167733 4.937602 47 H 6.776736 7.932029 8.084672 7.119774 5.807941 48 H 7.837826 8.941679 8.944238 7.835580 6.553069 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660976 5.655538 6.493278 7.263053 7.268222 33 H 3.139884 3.619083 4.026092 4.049350 3.616193 34 H 3.201537 3.615002 4.998083 5.879700 5.637723 35 H 2.758634 4.033980 4.985813 5.040564 4.088530 36 H 7.308513 8.324959 9.605874 10.026592 9.206664 37 H 8.337230 9.154943 10.520251 11.155453 10.502977 38 H 10.059542 10.651248 12.034922 12.853418 12.376965 39 H 8.172628 8.225719 9.514386 10.638550 10.605657 40 H 5.921425 6.165256 7.506007 8.506603 8.338181 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726121 3.969152 4.899078 4.952539 4.021221 45 H 3.460110 4.490117 5.708636 6.124915 5.416835 46 H 3.319216 3.651122 4.734102 5.440797 5.224113 47 H 4.011043 4.727891 5.640807 5.965566 5.414590 48 H 2.674020 3.196308 3.933217 4.245569 3.861658 31 32 33 34 35 31 C 0.000000 32 H 6.516383 0.000000 33 H 3.128576 4.158446 0.000000 34 H 4.437025 4.934888 4.911534 0.000000 35 H 2.822054 7.124890 4.814840 3.506071 0.000000 36 H 7.851652 8.718790 8.589334 5.264561 5.207348 37 H 9.126856 8.297906 9.263119 5.657281 6.806044 38 H 11.029152 9.025707 10.875223 7.038921 8.934039 39 H 9.456561 7.311058 9.459658 5.028807 8.083681 40 H 7.142110 6.411717 7.557902 2.781685 5.630662 41 H 3.363022 5.300999 4.159874 3.175948 4.518451 42 H 3.383933 8.049175 4.813692 6.931872 6.047466 43 H 2.131760 8.058578 4.140103 6.556103 4.556131 44 H 2.785540 5.155750 2.705614 3.635901 2.578556 45 H 4.092609 4.583712 3.796951 2.550775 3.021607 46 H 4.245180 7.382259 6.227272 2.679892 3.059486 47 H 4.435598 8.574540 6.849005 3.916076 2.519362 48 H 3.077764 7.890652 5.746835 3.777877 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318253 0.000000 38 H 4.710414 2.458446 0.000000 39 H 6.280004 4.949500 4.293818 0.000000 40 H 4.740645 4.289741 4.949694 2.472889 0.000000 41 H 8.232531 8.831778 10.124609 7.389935 5.487465 42 H 11.088039 12.237873 13.925080 11.616340 9.526019 43 H 9.708378 11.138107 13.116441 11.561572 9.251152 44 H 6.066257 7.098625 9.049506 8.302258 6.116909 45 H 4.852454 5.510446 7.327754 6.672290 4.604672 46 H 5.807970 6.890400 8.470654 6.393308 4.055578 47 H 5.354537 6.961498 8.862536 7.537673 5.147771 48 H 6.693451 8.112307 9.930204 8.103122 5.716198 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458666 5.951108 4.496249 0.000000 45 H 4.572978 7.182439 6.060081 1.771719 0.000000 46 H 3.492047 6.395922 6.057955 4.764045 4.401440 47 H 4.896179 6.880274 5.993629 4.925793 4.822365 48 H 3.557665 5.141877 4.557537 4.424712 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308887 0.0724171 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5202395888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000009 0.000016 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3602 3435. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2100 288. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 -0.000000352 -0.000000619 -0.000000539 2 9 0.000000040 -0.000000016 -0.000000202 3 9 0.000000845 0.000000765 0.000000298 4 8 0.000000403 0.000000168 0.000000156 5 7 -0.000000393 0.000000415 0.000000517 6 7 -0.000000469 0.000000294 0.000000527 7 7 -0.000000091 0.000000480 0.000000835 8 7 -0.000000074 -0.000000001 -0.000000407 9 7 -0.000000384 -0.000000107 0.000000072 10 6 -0.000000372 0.000000401 0.000000662 11 6 -0.000000773 -0.000000223 0.000000508 12 6 -0.000000051 0.000000064 -0.000000006 13 6 -0.000000297 0.000000008 0.000000128 14 6 0.000000255 0.000000052 -0.000000308 15 6 0.000000295 -0.000000062 -0.000000392 16 6 0.000000377 -0.000000433 -0.000000112 17 6 -0.000000233 -0.000000680 -0.000000566 18 6 -0.000000117 -0.000000355 -0.000000371 19 6 -0.000000342 -0.000000264 0.000000030 20 6 -0.000000268 -0.000000337 -0.000000275 21 6 -0.000000439 -0.000000537 -0.000000083 22 6 -0.000000614 -0.000000461 -0.000000155 23 6 -0.000000202 -0.000000268 -0.000000004 24 6 -0.000000046 -0.000000013 -0.000000144 25 6 0.000000135 -0.000000179 -0.000000240 26 6 0.000000371 0.000000182 0.000000044 27 6 0.000000451 0.000000400 0.000000247 28 6 0.000000315 0.000000722 0.000000383 29 6 0.000000591 0.000000482 0.000000127 30 6 0.000000358 0.000000300 0.000000139 31 6 0.000000228 0.000000185 -0.000000144 32 1 -0.000000547 0.000000445 0.000000885 33 1 -0.000000228 0.000000392 0.000000492 34 1 0.000000090 0.000000106 -0.000000043 35 1 0.000000137 -0.000000260 -0.000000275 36 1 -0.000000335 -0.000000795 -0.000000604 37 1 -0.000000518 -0.000000754 -0.000000364 38 1 -0.000000659 -0.000000631 -0.000000204 39 1 0.000000095 0.000000143 0.000000039 40 1 0.000000176 0.000000041 -0.000000030 41 1 0.000000426 0.000000536 0.000000270 42 1 0.000000623 0.000000651 0.000000261 43 1 0.000000326 0.000000236 0.000000017 44 1 -0.000000280 -0.000000178 0.000000159 45 1 -0.000000362 -0.000000205 -0.000000013 46 1 0.000000641 0.000000056 -0.000000292 47 1 0.000000649 -0.000000156 -0.000000605 48 1 0.000000620 0.000000010 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000885 RMS 0.000000385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000554 RMS 0.000000115 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 40 DE= 6.41D-11 DEPred=-2.77D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00265 0.00294 0.00311 0.00397 0.00796 Eigenvalues --- 0.01005 0.01135 0.01435 0.01605 0.01662 Eigenvalues --- 0.01822 0.01927 0.01998 0.02122 0.02129 Eigenvalues --- 0.02177 0.02188 0.02218 0.02223 0.02232 Eigenvalues --- 0.02238 0.02239 0.02247 0.02264 0.02272 Eigenvalues --- 0.02277 0.02294 0.02298 0.02305 0.02335 Eigenvalues --- 0.02512 0.02552 0.02573 0.03217 0.03419 Eigenvalues --- 0.04386 0.04755 0.04961 0.05119 0.05456 Eigenvalues --- 0.05566 0.05630 0.05975 0.06538 0.06873 Eigenvalues --- 0.07343 0.08241 0.09061 0.09561 0.12713 Eigenvalues --- 0.15506 0.15802 0.15883 0.15980 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16009 Eigenvalues --- 0.16025 0.16058 0.16440 0.17271 0.17527 Eigenvalues --- 0.19197 0.19527 0.21021 0.22031 0.22323 Eigenvalues --- 0.22945 0.22971 0.23390 0.23586 0.23754 Eigenvalues --- 0.24105 0.24572 0.24932 0.24979 0.25010 Eigenvalues --- 0.25073 0.25334 0.25485 0.25868 0.27024 Eigenvalues --- 0.28002 0.28889 0.29515 0.30352 0.30892 Eigenvalues --- 0.32675 0.33782 0.34248 0.34579 0.34706 Eigenvalues --- 0.34750 0.34955 0.35064 0.35117 0.35473 Eigenvalues --- 0.35533 0.35567 0.35592 0.35614 0.35671 Eigenvalues --- 0.35835 0.35955 0.36084 0.36265 0.37843 Eigenvalues --- 0.39196 0.39347 0.40574 0.42512 0.42816 Eigenvalues --- 0.43420 0.44098 0.46095 0.46233 0.46894 Eigenvalues --- 0.47117 0.47237 0.47287 0.47897 0.48093 Eigenvalues --- 0.48488 0.49028 0.50121 0.51646 0.52389 Eigenvalues --- 0.53109 0.53921 0.55620 0.59181 0.60797 Eigenvalues --- 0.65847 0.68501 1.30301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.06268429D-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: 0.34418 0.65582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28203 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 -0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 -0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95487 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90082 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03928 0.00000 -0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 0.00000 2.63974 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 -0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 -0.00000 -0.00000 1.90964 A4 2.10700 0.00000 -0.00000 0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 -0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96172 -0.00000 0.00000 -0.00000 0.00000 1.96172 A9 2.00845 -0.00000 -0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 -0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 -0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91619 0.00000 -0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 -0.00000 0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A26 1.92729 -0.00000 -0.00000 0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93362 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90862 -0.00000 -0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 -0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.615561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972929 7.928241 6.664845 2 9 0 -2.016166 10.804492 2.820262 3 9 0 2.344755 9.414260 -0.075968 4 8 0 1.087834 8.427476 4.442854 5 7 0 1.127844 11.183933 5.098871 6 7 0 2.113219 10.903774 5.981225 7 7 0 2.743659 12.571526 4.596206 8 7 0 -0.486048 7.382783 6.488519 9 7 0 3.760019 4.253265 12.002144 10 6 0 3.054898 11.759067 5.639457 11 6 0 1.526667 12.177270 4.283546 12 6 0 -0.105722 10.428688 5.104396 13 6 0 -0.056821 9.192873 4.166628 14 6 0 -1.345875 8.330509 4.365776 15 6 0 -1.350989 7.105452 3.440795 16 6 0 -1.469443 7.876115 5.796967 17 6 0 -2.189782 7.236999 8.030584 18 6 0 -0.870074 7.019982 7.764926 19 6 0 2.981386 4.724864 11.288172 20 6 0 0.124263 6.439266 8.684711 21 6 0 -0.111544 6.383607 10.062095 22 6 0 0.818915 5.820990 10.917638 23 6 0 2.013433 5.307961 10.404194 24 6 0 2.263954 5.367223 9.031230 25 6 0 1.324851 5.929025 8.182991 26 6 0 0.055939 9.654895 2.717219 27 6 0 1.166457 9.314390 1.949505 28 6 0 1.262929 9.758395 0.642238 29 6 0 0.289392 10.541640 0.048764 30 6 0 -0.823594 10.889366 0.803617 31 6 0 -0.916902 10.443650 2.108415 32 1 0 3.998539 11.804346 6.164312 33 1 0 0.904253 12.576100 3.495519 34 1 0 0.953514 8.014719 5.316068 35 1 0 -2.208341 8.957908 4.130485 36 1 0 -2.739641 7.013118 8.931734 37 1 0 -1.023428 6.799436 10.475501 38 1 0 0.630604 5.783648 11.984244 39 1 0 3.191648 4.970998 8.634984 40 1 0 1.514394 5.970910 7.117693 41 1 0 1.950185 8.707173 2.381141 42 1 0 0.405471 10.868388 -0.977347 43 1 0 -1.620078 11.499971 0.395485 44 1 0 -0.926517 11.086826 4.818668 45 1 0 -0.258435 10.105041 6.133488 46 1 0 -0.459407 6.501152 3.614703 47 1 0 -2.233394 6.489498 3.626983 48 1 0 -1.363252 7.411801 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895818 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655778 4.232946 4.793052 0.000000 5 N 5.465175 3.901389 5.602818 2.833728 0.000000 6 N 5.932119 5.201285 6.241943 3.090316 1.352036 7 N 7.649755 5.378877 5.653022 4.465247 2.188366 8 N 2.552095 5.244565 7.431879 2.784462 4.357122 9 N 9.344773 12.672405 13.210587 9.039218 10.130038 10 C 7.215355 5.880031 6.218401 4.049777 2.082438 11 C 6.631078 4.071533 5.225788 3.778745 1.345561 12 C 4.111948 3.001382 5.819800 2.422203 1.446413 13 C 4.042780 2.872117 4.880184 1.404410 2.497364 14 C 2.845143 2.993075 5.875743 2.436859 3.846913 15 C 3.701644 3.809254 5.599708 2.949529 5.052507 16 C 1.736778 4.211303 7.169753 2.945723 4.263203 17 C 1.719412 6.317009 9.540370 5.003179 5.931261 18 C 2.541084 6.331330 8.806095 4.104948 5.332730 19 C 8.190887 11.560402 12.310134 8.009572 9.135788 20 C 3.986164 7.617637 9.514760 4.782760 6.031358 21 C 4.702630 8.695743 10.862715 6.098505 7.015183 22 C 6.074935 9.921717 11.666154 6.984905 7.919257 23 C 6.761094 10.196349 11.260784 6.791588 7.966038 24 C 6.291544 9.298357 9.966247 5.639290 7.112545 25 C 4.977203 7.980692 9.022054 4.504115 6.096283 26 C 5.266795 2.371879 3.619182 2.355671 3.026418 27 C 6.425757 3.620458 2.345400 2.647563 3.662675 28 C 7.587078 4.073153 1.343353 4.030719 4.681024 29 C 7.825926 3.614677 2.347564 4.941177 5.159372 30 C 6.909551 2.344417 3.603893 4.791504 4.726954 31 C 5.596033 1.358424 4.058273 3.678795 3.697543 32 H 7.992252 6.954068 6.883939 4.779004 3.124255 33 H 6.832259 3.481869 4.982750 4.259370 2.135149 34 H 4.152545 4.778167 5.741804 0.975147 3.181428 35 H 2.840385 2.272331 6.215560 3.353163 4.125904 36 H 2.455740 7.228279 10.618628 6.066301 6.858861 37 H 4.426721 8.696476 11.380486 6.595511 7.263604 38 H 6.773532 10.779277 12.710954 8.004463 8.764626 39 H 7.115387 9.744843 9.815319 5.826424 7.440695 40 H 4.916532 7.368601 8.018411 3.656696 5.603630 41 H 6.572207 4.508162 2.587091 2.252230 3.767843 42 H 8.857830 4.504470 2.586076 5.983498 6.127137 43 H 7.341140 2.553453 4.504704 5.757969 5.456445 44 H 4.191997 2.293615 6.120143 3.357229 2.075654 45 H 3.519841 3.815274 6.768391 2.735856 2.038678 46 H 4.202111 4.644715 5.474538 2.605860 5.162417 47 H 3.441729 4.395130 6.574612 3.930898 5.958364 48 H 4.593725 3.481206 4.884398 3.352514 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405782 6.398040 0.000000 9 N 9.121002 11.183665 7.630402 0.000000 10 C 1.317228 1.358431 5.693072 9.864990 0.000000 11 C 2.201806 1.316914 5.648012 11.285144 2.085396 12 C 2.432743 3.601248 3.367192 10.032882 3.470694 13 C 3.305907 4.409368 2.975204 10.018148 4.293876 14 C 4.603987 5.896067 2.478613 10.050283 5.722244 15 C 5.734263 6.926693 3.180197 10.370827 6.775107 16 C 4.694267 6.421756 1.299494 8.886874 5.964209 17 C 6.013395 8.036851 2.302591 7.750876 7.326202 18 C 5.212050 7.342989 1.381418 6.859045 6.510142 19 C 8.191234 10.315475 6.490324 1.156906 9.021828 20 C 5.585393 7.821875 2.466975 5.385414 6.794297 21 C 6.483439 8.736044 3.729484 4.826090 7.647329 22 C 7.202644 9.446422 4.874343 3.504855 8.253458 23 C 7.133423 9.328737 5.087711 2.591600 8.087282 24 C 6.322867 8.473579 4.253278 3.507911 7.279106 25 C 5.497038 7.681202 2.874719 4.829507 6.591814 26 C 4.055347 4.388755 4.436096 11.362555 4.686232 27 C 4.435907 4.483473 5.202358 11.549766 4.812318 28 C 5.526271 5.073473 6.548393 12.868154 5.673274 29 C 6.217039 5.551854 7.214577 13.945328 6.354997 30 C 5.952538 5.471625 6.687912 13.800520 6.259747 31 C 4.938826 4.910871 5.360956 12.572999 5.474830 32 H 2.097375 2.149941 6.306097 9.547565 1.080732 33 H 3.230636 2.143583 6.153172 12.238776 3.144724 34 H 3.183393 4.948466 1.961205 8.168758 4.305872 35 H 5.087977 6.147961 3.317775 10.941572 6.150217 36 H 6.884254 8.930805 3.344343 7.699986 8.181674 37 H 6.847092 9.059475 4.065108 5.629831 8.038532 38 H 8.028080 10.252970 5.831564 3.483623 9.046499 39 H 6.588116 8.618611 4.893820 3.489405 7.420900 40 H 5.097382 7.171968 2.528046 5.643669 6.169367 41 H 4.220455 4.524305 4.955784 10.755300 4.599029 42 H 7.165150 6.279513 8.287544 14.949247 7.182956 43 H 6.744883 6.151137 7.440586 14.702881 7.030062 44 H 3.259608 3.965351 4.086851 10.966471 4.120347 45 H 2.507170 4.178439 2.754731 9.210449 3.736046 46 H 5.621557 6.933427 3.006127 9.654310 6.640454 47 H 6.627318 7.918429 3.469807 10.538741 7.732040 48 H 6.095214 6.952804 4.188037 11.338017 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380493 1.552108 0.000000 14 C 4.801649 2.546742 1.563647 0.000000 15 C 5.891898 3.919458 2.561060 1.535051 0.000000 16 C 5.455920 2.975739 2.527322 1.506669 2.481833 17 C 7.229008 4.805492 4.827537 3.916472 4.667658 18 C 6.667983 4.391119 4.281423 3.673974 4.351631 19 C 10.330506 8.961190 8.939250 8.924429 9.274588 20 C 7.366253 5.365355 5.294168 4.938755 5.488062 21 C 8.345172 6.398554 6.530811 6.145083 6.774872 22 C 9.214900 7.475267 7.596883 7.342404 7.890596 23 C 9.213397 7.668150 7.634508 7.542098 7.939725 24 C 8.334317 6.830360 6.609534 6.601393 6.880568 25 C 7.367969 5.636600 5.356575 5.241282 5.570684 26 C 3.313427 2.514658 1.525440 2.537089 3.000444 27 C 3.711278 3.579586 2.535115 3.621906 3.666181 28 C 4.379457 4.715226 3.805638 4.765444 4.658604 29 C 4.705264 5.072306 4.346934 5.118573 5.099422 30 C 4.392304 4.384549 3.843940 4.416957 4.642290 31 C 3.702385 3.103890 2.557425 3.121708 3.620391 32 H 3.128339 4.456548 5.220774 6.623069 7.623293 33 H 1.080487 2.867039 3.580542 4.883182 5.917524 34 H 4.326828 2.644624 1.931330 2.507981 3.107112 35 H 4.933356 2.744576 2.164614 1.092171 2.154604 36 H 8.153251 5.766469 5.886857 4.952381 5.664564 37 H 8.588620 6.546940 6.816506 6.306893 7.048974 38 H 10.048984 8.333719 8.556312 8.272486 8.869295 39 H 8.581231 7.288627 6.952912 7.078246 7.222953 40 H 6.822862 5.152663 4.643118 4.617564 4.797623 41 H 3.979961 3.821844 2.729824 3.865833 3.819179 42 H 5.535995 6.119007 5.429691 6.169036 6.063399 43 H 5.047549 5.061103 4.689136 5.087621 5.353327 44 H 2.737432 1.090178 2.183709 2.824580 4.234388 45 H 3.301970 1.089541 2.177438 2.730622 4.176338 46 H 6.050632 4.215426 2.777059 2.167137 1.091028 47 H 6.849810 4.714548 3.512396 2.173207 1.092111 48 H 5.885038 4.246416 2.832495 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739095 6.607849 5.702155 0.000000 20 C 3.597708 2.533587 1.473751 4.228514 0.000000 21 C 4.718346 3.028925 2.501465 3.717648 1.398531 22 C 5.973390 4.403682 3.772249 2.452564 2.418836 23 C 6.320789 5.198290 4.267478 1.434696 2.793821 24 C 5.540149 4.932861 3.762615 2.453797 2.418187 25 C 4.158407 3.753221 2.486497 3.719712 1.397670 26 C 3.869845 6.254704 5.768849 10.311386 6.779078 27 C 4.880529 7.249787 6.575020 10.562595 7.396993 28 C 6.130258 8.536176 7.923465 11.900649 8.774654 29 C 6.575740 8.987569 8.560700 12.938546 9.562234 30 C 5.867738 8.211900 7.964554 12.743816 9.100191 31 C 4.528019 6.853824 6.612095 11.496481 7.769606 32 H 6.742758 7.914477 7.011098 8.798159 7.081420 33 H 5.746386 7.658058 7.228175 11.255302 8.074455 34 H 2.474105 4.225370 3.211212 7.113468 3.810179 35 H 2.119766 4.262938 4.330782 9.802265 5.703119 36 H 3.490692 1.079139 2.203808 6.596897 2.931258 37 H 4.821499 2.743987 2.723854 4.582883 2.157278 38 H 6.860832 5.069342 4.645772 2.670527 3.401930 39 H 6.182218 5.870251 4.631730 2.672863 3.401049 40 H 3.778546 4.019611 2.684242 4.593211 2.146479 41 H 4.904323 7.156601 6.307584 9.811083 6.943514 42 H 7.639393 10.053115 9.636626 13.957835 10.632570 43 H 6.506230 8.763117 8.656874 13.628139 9.867357 44 H 3.400074 5.170436 5.022234 9.879309 6.135979 45 H 2.558887 3.943949 3.543061 8.124869 4.482533 46 H 2.770012 4.799548 4.202640 8.595136 5.103869 47 H 2.686104 4.466806 4.388921 9.434070 5.580473 48 H 3.436652 5.700055 5.408249 10.257242 6.537438 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783153 2.406991 1.384574 0.000000 26 C 8.042175 9.084483 9.045286 7.945200 6.735497 27 C 8.719913 9.630786 9.394179 8.181409 7.095219 28 C 10.100103 11.012909 10.754785 9.521535 8.457592 29 C 10.849736 11.861591 11.730244 10.552638 9.408190 30 C 10.321255 11.431522 11.461757 10.378855 9.147457 31 C 8.966246 10.098735 10.187350 9.154961 7.893527 32 H 7.840275 8.276755 8.007513 7.257035 6.763363 33 H 9.082881 10.036266 10.088901 9.190255 8.144502 34 H 5.130268 6.017321 5.859948 4.746463 3.564724 35 H 6.797615 8.066596 8.396720 7.543987 6.170930 36 H 2.929316 4.245975 5.259982 5.268285 4.272701 37 H 1.084137 2.132386 3.384096 3.865752 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865974 3.389636 2.141939 1.082839 41 H 8.285332 9.081938 8.713668 7.448315 6.463019 42 H 11.926853 12.928179 12.768843 11.571014 10.447696 43 H 11.040661 12.203082 12.317371 11.281506 10.017649 44 H 7.090697 8.244574 8.557843 7.787081 6.556694 45 H 5.413372 6.511671 6.812656 6.099694 4.913895 46 H 6.457839 7.445104 7.323648 6.167759 4.937626 47 H 6.776734 7.932032 8.084686 7.119798 5.807964 48 H 7.837830 8.941687 8.944252 7.835600 6.553086 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660980 5.655544 6.493288 7.263065 7.268233 33 H 3.139877 3.619070 4.026080 4.049345 3.616195 34 H 3.201537 3.615001 4.998083 5.879700 5.637723 35 H 2.758636 4.033982 4.985816 5.040568 4.088534 36 H 7.308519 8.324961 9.605876 10.026598 9.206673 37 H 8.337244 9.154955 10.520263 11.155466 10.502991 38 H 10.059550 10.651256 12.034930 12.853426 12.376973 39 H 8.172608 8.225697 9.514364 10.638529 10.605638 40 H 5.921403 6.165232 7.505984 8.506583 8.338163 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726120 3.969151 4.899078 4.952538 4.021221 45 H 3.460110 4.490118 5.708637 6.124916 5.416835 46 H 3.319210 3.651113 4.734092 5.440787 5.224104 47 H 4.011042 4.727889 5.640804 5.965565 5.414589 48 H 2.674020 3.196309 3.933216 4.245566 3.861653 31 32 33 34 35 31 C 0.000000 32 H 6.516391 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437026 4.934873 4.911520 0.000000 35 H 2.822058 7.124887 4.814845 3.506072 0.000000 36 H 7.851663 8.718805 8.589363 5.264565 5.207349 37 H 9.126871 8.297930 9.263150 5.657294 6.806045 38 H 11.029160 9.025707 10.875235 7.038929 8.934039 39 H 9.456543 7.310947 9.459591 5.028786 8.083677 40 H 7.142091 6.411622 7.557841 2.781653 5.630659 41 H 3.363022 5.301002 4.159857 3.175947 4.518452 42 H 3.383933 8.049189 4.813688 6.931871 6.047470 43 H 2.131760 8.058590 4.140110 6.556103 4.556135 44 H 2.785540 5.155751 2.705619 3.635899 2.578557 45 H 4.092608 4.583712 3.796953 2.550773 3.021600 46 H 4.245173 7.382253 6.227260 2.679901 3.059485 47 H 4.435597 8.574535 6.849003 3.916081 2.519363 48 H 3.077760 7.890655 5.746830 3.777887 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318246 0.000000 38 H 4.710410 2.458445 0.000000 39 H 6.280008 4.949501 4.293819 0.000000 40 H 4.740650 4.289741 4.949694 2.472888 0.000000 41 H 8.232530 8.831789 10.124617 7.389911 5.487437 42 H 11.088044 12.237886 13.925088 11.616320 9.525999 43 H 9.708389 11.138121 13.116449 11.561554 9.251136 44 H 6.066287 7.098653 9.049519 8.302222 6.116875 45 H 4.852479 5.510474 7.327767 6.672252 4.604631 46 H 5.807959 6.890402 8.470663 6.393340 4.055611 47 H 5.354516 6.961485 8.862534 7.537705 5.147806 48 H 6.693440 8.112306 9.930209 8.103147 5.716221 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458665 5.951108 4.496249 0.000000 45 H 4.572980 7.182440 6.060081 1.771719 0.000000 46 H 3.492039 6.395911 6.057946 4.764045 4.401441 47 H 4.896177 6.880272 5.993628 4.925796 4.822363 48 H 3.557669 5.141873 4.557531 4.424712 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308884 0.0724173 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5204834454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000008 -0.000010 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2289 2088. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2964 2787. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000522 -0.000000527 2 9 0.000000079 -0.000000085 -0.000000154 3 9 0.000000739 0.000000832 0.000000377 4 8 0.000000229 0.000000215 0.000000103 5 7 -0.000000453 0.000000299 0.000000297 6 7 -0.000000249 0.000000070 0.000000636 7 7 -0.000000544 0.000000407 0.000000795 8 7 0.000000020 -0.000000318 -0.000000300 9 7 -0.000000462 -0.000000140 0.000000021 10 6 -0.000000494 0.000000449 0.000000682 11 6 -0.000000265 0.000000289 0.000000480 12 6 -0.000000236 -0.000000121 0.000000045 13 6 0.000000045 0.000000085 0.000000047 14 6 0.000000202 -0.000000135 -0.000000263 15 6 0.000000465 -0.000000036 -0.000000398 16 6 -0.000000058 -0.000000268 -0.000000391 17 6 -0.000000149 -0.000000569 -0.000000550 18 6 -0.000000180 -0.000000437 -0.000000149 19 6 0.000000011 -0.000000384 0.000000337 20 6 -0.000000197 -0.000000327 -0.000000270 21 6 -0.000000418 -0.000000464 -0.000000352 22 6 -0.000000652 -0.000000348 -0.000000119 23 6 -0.000000366 -0.000000218 -0.000000122 24 6 -0.000000103 -0.000000083 -0.000000300 25 6 -0.000000079 -0.000000128 -0.000000122 26 6 0.000000265 0.000000222 0.000000072 27 6 0.000000452 0.000000456 0.000000206 28 6 0.000000519 0.000000626 0.000000292 29 6 0.000000533 0.000000527 0.000000162 30 6 0.000000365 0.000000285 0.000000063 31 6 0.000000194 0.000000182 0.000000003 32 1 -0.000000580 0.000000448 0.000000888 33 1 -0.000000261 0.000000284 0.000000535 34 1 0.000000104 0.000000097 0.000000025 35 1 0.000000134 -0.000000241 -0.000000327 36 1 -0.000000290 -0.000000755 -0.000000619 37 1 -0.000000476 -0.000000662 -0.000000358 38 1 -0.000000575 -0.000000584 -0.000000158 39 1 0.000000074 0.000000026 0.000000072 40 1 0.000000119 -0.000000028 -0.000000068 41 1 0.000000447 0.000000545 0.000000274 42 1 0.000000635 0.000000645 0.000000248 43 1 0.000000328 0.000000212 0.000000002 44 1 -0.000000271 -0.000000118 0.000000077 45 1 -0.000000329 -0.000000158 0.000000090 46 1 0.000000587 0.000000064 -0.000000314 47 1 0.000000584 -0.000000180 -0.000000593 48 1 0.000000626 0.000000046 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000888 RMS 0.000000369 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 0.000000083 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 41 DE= -6.91D-11 DEPred=-5.62D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00132 0.00292 0.00314 0.00775 0.00793 Eigenvalues --- 0.01044 0.01161 0.01485 0.01589 0.01652 Eigenvalues --- 0.01822 0.01933 0.02015 0.02123 0.02130 Eigenvalues --- 0.02178 0.02188 0.02218 0.02222 0.02233 Eigenvalues --- 0.02239 0.02241 0.02248 0.02264 0.02273 Eigenvalues --- 0.02285 0.02295 0.02301 0.02311 0.02334 Eigenvalues --- 0.02512 0.02549 0.02582 0.03215 0.03421 Eigenvalues --- 0.04361 0.04783 0.04967 0.05138 0.05470 Eigenvalues --- 0.05550 0.05628 0.05995 0.06563 0.06822 Eigenvalues --- 0.07331 0.08249 0.09043 0.09535 0.12704 Eigenvalues --- 0.15445 0.15825 0.15889 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16012 Eigenvalues --- 0.16018 0.16055 0.16512 0.17260 0.17535 Eigenvalues --- 0.19282 0.19375 0.21059 0.22029 0.22336 Eigenvalues --- 0.22851 0.22996 0.23466 0.23575 0.23795 Eigenvalues --- 0.24066 0.24569 0.24895 0.24985 0.25017 Eigenvalues --- 0.25049 0.25325 0.25484 0.25870 0.26975 Eigenvalues --- 0.28009 0.28897 0.29510 0.30359 0.30890 Eigenvalues --- 0.32657 0.33753 0.34201 0.34572 0.34703 Eigenvalues --- 0.34744 0.34952 0.35056 0.35081 0.35474 Eigenvalues --- 0.35533 0.35567 0.35590 0.35612 0.35669 Eigenvalues --- 0.35827 0.35963 0.36080 0.36253 0.37604 Eigenvalues --- 0.39144 0.39413 0.40472 0.42481 0.42814 Eigenvalues --- 0.43415 0.44123 0.46095 0.46224 0.46880 Eigenvalues --- 0.47101 0.47249 0.47295 0.47854 0.48078 Eigenvalues --- 0.48509 0.49017 0.50083 0.51681 0.52406 Eigenvalues --- 0.53097 0.53928 0.55564 0.58937 0.60559 Eigenvalues --- 0.65910 0.68133 1.30270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.25001151D-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= 1.31805515D-03 Quartic linear search produced a step of -0.10569. Iteration 1 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 -0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 -0.00000 0.00000 -0.00000 2.88266 R23 2.90083 0.00000 -0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 -0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 0.00000 0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 -0.00000 0.00000 0.00000 1.78750 A8 1.96172 0.00000 -0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 -0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 -0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 -0.00000 0.00000 0.00000 1.90274 A17 1.85277 -0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 -0.00000 -0.00000 0.00000 0.00000 1.92414 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 -0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 -0.00000 -0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 0.00000 -0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 0.00000 -0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 -0.00000 0.00000 0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 0.00000 0.00000 1.93363 A29 1.88257 -0.00000 -0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 0.00000 0.00000 1.90286 A32 1.88928 0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 -0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 -0.00000 0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 -0.00000 0.00000 0.00000 1.89728 A37 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 -0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 0.00000 0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 -0.00000 0.00000 0.00000 2.16270 A42 1.92843 0.00000 -0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 -0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 -0.00000 -0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 -0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 -0.00000 0.00000 0.00000 2.08586 A47 2.20697 0.00000 -0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 -0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 0.00000 -0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 0.00000 -0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 -0.00000 -0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 -0.00000 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-0.00031 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 0.00000 -0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 -0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 -0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 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=-7.650623D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972934 7.928218 6.664837 2 9 0 -2.016170 10.804489 2.820259 3 9 0 2.344757 9.414266 -0.075967 4 8 0 1.087830 8.427474 4.442852 5 7 0 1.127844 11.183926 5.098879 6 7 0 2.113209 10.903766 5.981245 7 7 0 2.743672 12.571509 4.596225 8 7 0 -0.486047 7.382787 6.488517 9 7 0 3.760027 4.253281 12.002145 10 6 0 3.054895 11.759053 5.639484 11 6 0 1.526682 12.177257 4.283553 12 6 0 -0.105726 10.428687 5.104394 13 6 0 -0.056824 9.192871 4.166626 14 6 0 -1.345880 8.330510 4.365774 15 6 0 -1.351001 7.105458 3.440787 16 6 0 -1.469445 7.876110 5.796963 17 6 0 -2.189783 7.236982 8.030577 18 6 0 -0.870073 7.019980 7.764922 19 6 0 2.981393 4.724878 11.288173 20 6 0 0.124267 6.439270 8.684708 21 6 0 -0.111534 6.383625 10.062094 22 6 0 0.818926 5.821012 10.917638 23 6 0 2.013439 5.307972 10.404193 24 6 0 2.263954 5.367220 9.031227 25 6 0 1.324851 5.929019 8.182987 26 6 0 0.055936 9.654895 2.717216 27 6 0 1.166456 9.314392 1.949504 28 6 0 1.262929 9.758399 0.642237 29 6 0 0.289392 10.541642 0.048763 30 6 0 -0.823596 10.889366 0.803614 31 6 0 -0.916904 10.443649 2.108413 32 1 0 3.998531 11.804331 6.164350 33 1 0 0.904278 12.576087 3.495518 34 1 0 0.953513 8.014722 5.316068 35 1 0 -2.208343 8.957914 4.130490 36 1 0 -2.739642 7.013093 8.931725 37 1 0 -1.023415 6.799464 10.475500 38 1 0 0.630620 5.783682 11.984245 39 1 0 3.191645 4.970987 8.634982 40 1 0 1.514389 5.970892 7.117688 41 1 0 1.950185 8.707176 2.381141 42 1 0 0.405472 10.868391 -0.977347 43 1 0 -1.620080 11.499969 0.395482 44 1 0 -0.926515 11.086829 4.818660 45 1 0 -0.258447 10.105040 6.133484 46 1 0 -0.459417 6.501158 3.614683 47 1 0 -2.233404 6.489501 3.626981 48 1 0 -1.363277 7.411812 2.393475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895827 0.000000 3 F 8.713473 5.416505 0.000000 4 O 4.655780 4.232946 4.793052 0.000000 5 N 5.465185 3.901398 5.602821 2.833726 0.000000 6 N 5.932119 5.201294 6.241958 3.090320 1.352036 7 N 7.649764 5.378895 5.653025 4.465239 2.188366 8 N 2.552095 5.244563 7.431878 2.784458 4.357109 9 N 9.344773 12.672404 13.210585 9.039216 10.130020 10 C 7.215357 5.880044 6.218416 4.049777 2.082438 11 C 6.631093 4.071550 5.225781 3.778736 1.345561 12 C 4.111960 3.001383 5.819798 2.422203 1.446413 13 C 4.042785 2.872116 4.880184 1.404410 2.497365 14 C 2.845143 2.993072 5.875746 2.436860 3.846912 15 C 3.701635 3.809243 5.599712 2.949536 5.052509 16 C 1.736779 4.211304 7.169754 2.945722 4.263201 17 C 1.719412 6.317014 9.540370 5.003178 5.931262 18 C 2.541084 6.331331 8.806093 4.104945 5.332720 19 C 8.190887 11.560401 12.310131 8.009570 9.135770 20 C 3.986163 7.617636 9.514758 4.782756 6.031343 21 C 4.702630 8.695737 10.862708 6.098497 7.015158 22 C 6.074934 9.921712 11.666147 6.984899 7.919232 23 C 6.761093 10.196348 11.260781 6.791585 7.966020 24 C 6.291543 9.298360 9.966248 5.639292 7.112536 25 C 4.977201 7.980695 9.022055 4.504117 6.096276 26 C 5.266800 2.371879 3.619182 2.355671 3.026423 27 C 6.425761 3.620458 2.345400 2.647563 3.662678 28 C 7.587082 4.073153 1.343352 4.030719 4.681029 29 C 7.825931 3.614677 2.347564 4.941176 5.159380 30 C 6.909558 2.344417 3.603893 4.791504 4.726963 31 C 5.596039 1.358424 4.058273 3.678794 3.697552 32 H 7.992250 6.954081 6.883961 4.779005 3.124255 33 H 6.832280 3.481888 4.982729 4.259357 2.135149 34 H 4.152547 4.778167 5.741805 0.975147 3.181417 35 H 2.840386 2.272328 6.215566 3.353162 4.125901 36 H 2.455740 7.228287 10.618628 6.066301 6.858864 37 H 4.426721 8.696465 11.380475 6.595499 7.263572 38 H 6.773532 10.779269 12.710945 8.004454 8.764596 39 H 7.115386 9.744849 9.815323 5.826430 7.440693 40 H 4.916529 7.368609 8.018416 3.656705 5.603635 41 H 6.572209 4.508162 2.587091 2.252230 3.767842 42 H 8.857834 4.504470 2.586076 5.983498 6.127145 43 H 7.341147 2.553453 4.504704 5.757969 5.456456 44 H 4.192019 2.293616 6.120136 3.357229 2.075654 45 H 3.519848 3.815270 6.768391 2.735860 2.038678 46 H 4.202108 4.644701 5.474530 2.605864 5.162417 47 H 3.441712 4.395124 6.574620 3.930901 5.958364 48 H 4.593714 3.481189 4.884412 3.352528 5.268182 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405763 6.398022 0.000000 9 N 9.120976 11.183629 7.630403 0.000000 10 C 1.317228 1.358431 5.693051 9.864952 0.000000 11 C 2.201806 1.316914 5.647999 11.285118 2.085397 12 C 2.432743 3.601248 3.367187 10.032879 3.470694 13 C 3.305910 4.409367 2.975200 10.018147 4.293878 14 C 4.603985 5.896067 2.478614 10.050286 5.722242 15 C 5.734267 6.926695 3.180207 10.370843 6.775112 16 C 4.694259 6.421752 1.299494 8.886875 5.964201 17 C 6.013385 8.036848 2.302591 7.750875 7.326192 18 C 5.212031 7.342974 1.381418 6.859045 6.510121 19 C 8.191208 10.315439 6.490325 1.156906 9.021790 20 C 5.585367 7.821850 2.466975 5.385414 6.794267 21 C 6.483400 8.736007 3.729482 4.826091 7.647285 22 C 7.202606 9.446381 4.874342 3.504856 8.253411 23 C 7.133396 9.328703 5.087712 2.591600 8.087245 24 C 6.322852 8.473556 4.253280 3.507912 7.279082 25 C 5.497025 7.681184 2.874721 4.829508 6.591795 26 C 4.055358 4.388762 4.436094 11.362553 4.686244 27 C 4.435920 4.483475 5.202355 11.549764 4.812330 28 C 5.526287 5.073481 6.548392 12.868152 5.673291 29 C 6.217055 5.551869 7.214575 13.945326 6.355018 30 C 5.952553 5.471645 6.687911 13.800518 6.259767 31 C 4.938838 4.910887 5.360954 12.572998 5.474846 32 H 2.097375 2.149941 6.306074 9.547518 1.080732 33 H 3.230636 2.143583 6.153163 12.238754 3.144724 34 H 3.183384 4.948449 1.961201 8.168757 4.305859 35 H 5.087971 6.147962 3.317774 10.941571 6.150213 36 H 6.884245 8.930805 3.344343 7.699982 8.181666 37 H 6.847045 9.059433 4.065103 5.629832 8.038482 38 H 8.028035 10.252923 5.831562 3.483623 9.046445 39 H 6.588112 8.618595 4.893823 3.489405 7.420886 40 H 5.097384 7.171963 2.528052 5.643669 6.169364 41 H 4.220466 4.524299 4.955782 10.755298 4.599036 42 H 7.165167 6.279530 8.287543 14.949245 7.182978 43 H 6.744898 6.151160 7.440584 14.702880 7.030083 44 H 3.259606 3.965353 4.086852 10.966472 4.120347 45 H 2.507167 4.178439 2.754725 9.210450 3.736045 46 H 5.621563 6.933423 3.006144 9.654335 6.640456 47 H 6.627317 7.918430 3.469813 10.538751 7.732040 48 H 6.095227 6.952813 4.188047 11.338038 6.996808 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380491 1.552108 0.000000 14 C 4.801649 2.546740 1.563647 0.000000 15 C 5.891898 3.919458 2.561061 1.535051 0.000000 16 C 5.455919 2.975741 2.527323 1.506669 2.481834 17 C 7.229012 4.805499 4.827539 3.916473 4.667658 18 C 6.667974 4.391119 4.281422 3.673975 4.351637 19 C 10.330481 8.961186 8.939248 8.924432 9.274604 20 C 7.366236 5.365352 5.294166 4.938757 5.488072 21 C 8.345145 6.398542 6.530804 6.145082 6.774882 22 C 9.214871 7.475256 7.596877 7.342403 7.890608 23 C 9.213373 7.668145 7.634506 7.542100 7.939738 24 C 8.334302 6.830363 6.609536 6.601397 6.880582 25 C 7.367958 5.636604 5.356577 5.241286 5.570697 26 C 3.313429 2.514658 1.525440 2.537090 3.000442 27 C 3.711273 3.579585 2.535115 3.621908 3.666184 28 C 4.379455 4.715225 3.805638 4.765446 4.658606 29 C 4.705270 5.072305 4.346934 5.118574 5.099419 30 C 4.392316 4.384548 3.843940 4.416956 4.642283 31 C 3.702397 3.103891 2.557425 3.121707 3.620384 32 H 3.128339 4.456548 5.220778 6.623067 7.623299 33 H 1.080487 2.867039 3.580537 4.883183 5.917521 34 H 4.326813 2.644621 1.931330 2.507985 3.107125 35 H 4.933357 2.744570 2.164613 1.092171 2.154604 36 H 8.153258 5.766478 5.886860 4.952381 5.664562 37 H 8.588589 6.546923 6.816494 6.306888 7.048981 38 H 10.048950 8.333705 8.556303 8.272484 8.869307 39 H 8.581222 7.288635 6.952918 7.078253 7.222968 40 H 6.822861 5.152675 4.643127 4.617571 4.797635 41 H 3.979948 3.821842 2.729824 3.865836 3.819186 42 H 5.536002 6.119006 5.429691 6.169037 6.063396 43 H 5.047566 5.061103 4.689136 5.087620 5.353318 44 H 2.737434 1.090178 2.183709 2.824582 4.234388 45 H 3.301971 1.089541 2.177438 2.730616 4.176337 46 H 6.050626 4.215426 2.777056 2.167137 1.091028 47 H 6.849810 4.714547 3.512397 2.173207 1.092111 48 H 5.885043 4.246416 2.832500 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363560 0.000000 19 C 7.739096 6.607848 5.702155 0.000000 20 C 3.597708 2.533586 1.473751 4.228515 0.000000 21 C 4.718344 3.028927 2.501465 3.717649 1.398531 22 C 5.973389 4.403683 3.772248 2.452564 2.418836 23 C 6.320790 5.198289 4.267477 1.434696 2.793821 24 C 5.540150 4.932858 3.762615 2.453798 2.418187 25 C 4.158409 3.753218 2.486496 3.719713 1.397670 26 C 3.869845 6.254707 5.768848 10.311385 6.779076 27 C 4.880530 7.249788 6.575018 10.562593 7.396990 28 C 6.130259 8.536177 7.923464 11.900647 8.774652 29 C 6.575741 8.987571 8.560699 12.938544 9.562232 30 C 5.867739 8.211904 7.964554 12.743815 9.100189 31 C 4.528020 6.853828 6.612095 11.496480 7.769604 32 H 6.742748 7.914461 7.011073 8.798112 7.081384 33 H 5.746390 7.658068 7.228171 11.255281 8.074444 34 H 2.474105 4.225369 3.211209 7.113467 3.810176 35 H 2.119765 4.262937 4.330780 9.802264 5.703117 36 H 3.490693 1.079139 2.203807 6.596894 2.931256 37 H 4.821495 2.743991 2.723852 4.582884 2.157277 38 H 6.860830 5.069344 4.645772 2.670527 3.401931 39 H 6.182220 5.870247 4.631730 2.672863 3.401049 40 H 3.778549 4.019607 2.684242 4.593212 2.146479 41 H 4.904323 7.156601 6.307582 9.811081 6.943511 42 H 7.639394 10.053118 9.636626 13.957833 10.632568 43 H 6.506231 8.763121 8.656874 13.628137 9.867355 44 H 3.400083 5.170452 5.022241 9.879309 6.135982 45 H 2.558885 3.943954 3.543060 8.124870 4.482531 46 H 2.770017 4.799555 4.202654 8.595161 5.103889 47 H 2.686101 4.466798 4.388922 9.434080 5.580479 48 H 3.436652 5.700052 5.408255 10.257262 6.537449 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781854 2.419211 1.396891 0.000000 25 C 2.408508 2.783153 2.406992 1.384574 0.000000 26 C 8.042168 9.084477 9.045284 7.945202 6.735499 27 C 8.719906 9.630779 9.394176 8.181410 7.095221 28 C 10.100096 11.012902 10.754783 9.521536 8.457594 29 C 10.849729 11.861585 11.730242 10.552639 9.408192 30 C 10.321248 11.431516 11.461755 10.378857 9.147459 31 C 8.966240 10.098729 10.187348 9.154963 7.893529 32 H 7.840222 8.276698 8.007468 7.257006 6.763339 33 H 9.082861 10.036244 10.088881 9.190243 8.144493 34 H 5.130259 6.017314 5.859945 4.746465 3.564727 35 H 6.797610 8.066591 8.396718 7.543988 6.170932 36 H 2.929319 4.245975 5.259978 5.268280 4.272695 37 H 1.084137 2.132386 3.384097 3.865752 3.395238 38 H 2.146018 1.083745 2.152917 3.400226 3.866864 39 H 3.865642 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865974 3.389636 2.141939 1.082839 41 H 8.285325 9.081931 8.713665 7.448316 6.463020 42 H 11.926847 12.928173 12.768840 11.571016 10.447698 43 H 11.040655 12.203076 12.317369 11.281508 10.017652 44 H 7.090692 8.244569 8.557844 7.787088 6.556703 45 H 5.413361 6.511663 6.812656 6.099701 4.913903 46 H 6.457859 7.445127 7.323671 6.167781 4.937647 47 H 6.776741 7.932041 8.084695 7.119806 5.807970 48 H 7.837840 8.941700 8.944269 7.835618 6.553103 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660994 5.655560 6.493310 7.263090 7.268256 33 H 3.139872 3.619053 4.026066 4.049341 3.616202 34 H 3.201537 3.615002 4.998084 5.879700 5.637724 35 H 2.758638 4.033987 4.985821 5.040572 4.088536 36 H 7.308522 8.324962 9.605878 10.026601 9.206678 37 H 8.337232 9.154944 10.520253 11.155456 10.502980 38 H 10.059541 10.651247 12.034921 12.853418 12.376965 39 H 8.172613 8.225702 9.514369 10.638534 10.605644 40 H 5.921411 6.165239 7.505991 8.506589 8.338170 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726117 3.969146 4.899071 4.952532 4.021216 45 H 3.460109 4.490119 5.708637 6.124915 5.416832 46 H 3.319200 3.651105 4.734081 5.440772 5.224088 47 H 4.011043 4.727895 5.640810 5.965567 5.414588 48 H 2.674022 3.196321 3.933225 4.245565 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516408 0.000000 33 H 3.128587 4.158446 0.000000 34 H 4.437026 4.934861 4.911504 0.000000 35 H 2.822059 7.124883 4.814849 3.506072 0.000000 36 H 7.851668 8.718790 8.589378 5.264564 5.207348 37 H 9.126860 8.297870 9.263127 5.657281 6.806035 38 H 11.029152 9.025642 10.875208 7.038920 8.934033 39 H 9.456548 7.310929 9.459582 5.028792 8.083682 40 H 7.142099 6.411616 7.557840 2.781664 5.630665 41 H 3.363022 5.301014 4.159835 3.175948 4.518457 42 H 3.383933 8.049216 4.813684 6.931872 6.047475 43 H 2.131760 8.058614 4.140125 6.556104 4.556137 44 H 2.785537 5.155750 2.705623 3.635899 2.578554 45 H 4.092606 4.583710 3.796955 2.550773 3.021586 46 H 4.245159 7.382258 6.227248 2.679917 3.059485 47 H 4.435595 8.574536 6.849004 3.916089 2.519367 48 H 3.077750 7.890671 5.746829 3.777904 2.474225 36 37 38 39 40 36 H 0.000000 37 H 2.318256 0.000000 38 H 4.710413 2.458446 0.000000 39 H 6.280001 4.949501 4.293819 0.000000 40 H 4.740642 4.289741 4.949694 2.472889 0.000000 41 H 8.232530 8.831778 10.124608 7.389916 5.487444 42 H 11.088047 12.237875 13.925079 11.616325 9.526005 43 H 9.708395 11.138111 13.116441 11.561560 9.251143 44 H 6.066306 7.098642 9.049511 8.302233 6.116890 45 H 4.852486 5.510454 7.327754 6.672265 4.604647 46 H 5.807964 6.890420 8.470687 6.393362 4.055630 47 H 5.354506 6.961491 8.862544 7.537713 5.147810 48 H 6.693435 8.112312 9.930222 8.103169 5.716240 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458660 5.951101 4.496245 0.000000 45 H 4.572981 7.182438 6.060078 1.771719 0.000000 46 H 3.492037 6.395896 6.057929 4.764044 4.401445 47 H 4.896185 6.880275 5.993625 4.925797 4.822358 48 H 3.557689 5.141873 4.557517 4.424707 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724174 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5204782124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000030 -0.000002 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1285 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3128 1506. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000206 -0.000000453 -0.000000500 2 9 0.000000058 -0.000000045 -0.000000172 3 9 0.000000755 0.000000803 0.000000338 4 8 0.000000169 0.000000261 0.000000112 5 7 -0.000000284 0.000000214 0.000000268 6 7 -0.000000421 0.000000202 0.000000523 7 7 -0.000000345 0.000000511 0.000000602 8 7 -0.000000189 -0.000000247 -0.000000303 9 7 -0.000000401 -0.000000118 0.000000065 10 6 -0.000000588 0.000000231 0.000000781 11 6 -0.000000555 0.000000125 0.000000738 12 6 -0.000000100 -0.000000012 0.000000164 13 6 0.000000034 0.000000185 0.000000097 14 6 0.000000218 -0.000000115 -0.000000233 15 6 0.000000562 0.000000051 -0.000000323 16 6 0.000000307 -0.000000356 -0.000000169 17 6 -0.000000259 -0.000000648 -0.000000566 18 6 -0.000000007 -0.000000366 -0.000000483 19 6 -0.000000429 -0.000000167 -0.000000058 20 6 -0.000000216 -0.000000356 -0.000000227 21 6 -0.000000336 -0.000000582 -0.000000222 22 6 -0.000000372 -0.000000557 -0.000000289 23 6 -0.000000284 -0.000000242 -0.000000036 24 6 -0.000000143 0.000000004 0.000000093 25 6 0.000000077 -0.000000181 -0.000000122 26 6 0.000000294 0.000000199 0.000000086 27 6 0.000000491 0.000000422 0.000000170 28 6 0.000000420 0.000000635 0.000000386 29 6 0.000000569 0.000000531 0.000000130 30 6 0.000000394 0.000000299 0.000000084 31 6 0.000000235 0.000000193 -0.000000039 32 1 -0.000000530 0.000000465 0.000000863 33 1 -0.000000239 0.000000310 0.000000468 34 1 0.000000069 0.000000027 -0.000000016 35 1 0.000000019 -0.000000322 -0.000000410 36 1 -0.000000342 -0.000000794 -0.000000609 37 1 -0.000000538 -0.000000735 -0.000000347 38 1 -0.000000623 -0.000000632 -0.000000248 39 1 0.000000044 0.000000153 0.000000084 40 1 0.000000140 0.000000055 -0.000000037 41 1 0.000000408 0.000000536 0.000000257 42 1 0.000000627 0.000000639 0.000000260 43 1 0.000000325 0.000000230 0.000000011 44 1 -0.000000300 -0.000000170 0.000000072 45 1 -0.000000304 -0.000000078 0.000000056 46 1 0.000000586 0.000000052 -0.000000282 47 1 0.000000570 -0.000000196 -0.000000622 48 1 0.000000645 0.000000037 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000093 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 42 DE= -1.36D-11 DEPred=-7.65D-12 R= 1.78D+00 Trust test= 1.78D+00 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00248 0.00289 0.00319 0.00410 0.00797 Eigenvalues --- 0.01007 0.01134 0.01432 0.01631 0.01680 Eigenvalues --- 0.01823 0.01930 0.01995 0.02122 0.02130 Eigenvalues --- 0.02177 0.02188 0.02218 0.02223 0.02232 Eigenvalues --- 0.02239 0.02239 0.02248 0.02264 0.02274 Eigenvalues --- 0.02278 0.02294 0.02301 0.02306 0.02335 Eigenvalues --- 0.02512 0.02549 0.02586 0.03217 0.03417 Eigenvalues --- 0.04368 0.04762 0.04956 0.05115 0.05449 Eigenvalues --- 0.05563 0.05624 0.05982 0.06536 0.06804 Eigenvalues --- 0.07386 0.08244 0.09051 0.09543 0.12667 Eigenvalues --- 0.15407 0.15810 0.15902 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16011 Eigenvalues --- 0.16018 0.16061 0.16461 0.17326 0.17564 Eigenvalues --- 0.19125 0.19459 0.21058 0.22031 0.22334 Eigenvalues --- 0.22962 0.23057 0.23459 0.23616 0.23774 Eigenvalues --- 0.24110 0.24538 0.24922 0.24965 0.24996 Eigenvalues --- 0.25069 0.25241 0.25543 0.25877 0.27249 Eigenvalues --- 0.28016 0.28864 0.29503 0.30312 0.30874 Eigenvalues --- 0.32693 0.33843 0.34226 0.34569 0.34706 Eigenvalues --- 0.34757 0.34956 0.35059 0.35122 0.35473 Eigenvalues --- 0.35533 0.35567 0.35592 0.35615 0.35678 Eigenvalues --- 0.35833 0.35962 0.36080 0.36285 0.37726 Eigenvalues --- 0.39041 0.39314 0.40604 0.42535 0.42814 Eigenvalues --- 0.43422 0.44063 0.46093 0.46501 0.46815 Eigenvalues --- 0.47120 0.47263 0.47314 0.47855 0.48174 Eigenvalues --- 0.48530 0.49028 0.50094 0.51648 0.52453 Eigenvalues --- 0.53104 0.53898 0.55624 0.58322 0.60354 Eigenvalues --- 0.66076 0.66773 1.30390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.81092511D-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= 2.47805996D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18623 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96172 0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20805 -0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 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1.98293 A40 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 -0.00000 0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 -0.00000 0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A55 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A57 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A58 2.09651 -0.00000 0.00000 0.00000 0.00000 2.09651 A59 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 -0.00000 0.00000 0.00000 0.00000 2.09133 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 -0.00000 0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 0.00000 0.00000 0.00000 0.00000 2.13567 A68 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A69 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 -0.00000 0.00000 0.00000 0.00000 2.08900 A71 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06293 A76 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A78 2.07881 0.00000 0.00000 0.00000 0.00000 2.07881 A79 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A80 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A81 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.15110 -0.00000 0.00000 0.00000 0.00000 2.15110 A84 3.14007 0.00000 0.00000 -0.00000 -0.00000 3.14007 A85 3.14369 -0.00000 0.00000 -0.00000 -0.00000 3.14369 D1 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D2 3.11415 -0.00000 0.00000 -0.00001 -0.00001 3.11414 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11222 0.00000 0.00000 -0.00000 -0.00000 -3.11223 D5 1.22001 0.00000 0.00000 0.00000 0.00000 1.22001 D6 -0.89177 -0.00000 0.00000 0.00000 0.00000 -0.89177 D7 -2.98790 0.00000 0.00000 0.00000 0.00000 -2.98790 D8 0.00234 -0.00000 0.00000 0.00000 0.00000 0.00234 D9 3.11247 -0.00000 0.00000 -0.00002 -0.00002 3.11246 D10 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D11 -3.13854 -0.00000 0.00000 0.00000 0.00000 -3.13854 D12 -3.11006 0.00000 0.00000 0.00002 0.00002 -3.11004 D13 0.03827 0.00000 0.00000 0.00002 0.00002 0.03829 D14 -1.58199 0.00000 0.00000 0.00001 0.00001 -1.58198 D15 2.55835 0.00000 0.00000 0.00001 0.00001 2.55836 D16 0.51660 0.00000 0.00000 0.00001 0.00001 0.51661 D17 1.52097 -0.00000 0.00000 -0.00002 -0.00002 1.52096 D18 -0.62188 0.00000 0.00000 -0.00002 -0.00002 -0.62189 D19 -2.66363 -0.00000 0.00000 -0.00001 -0.00001 -2.66364 D20 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D21 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D22 -0.00178 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D24 0.00320 -0.00000 0.00000 0.00000 0.00000 0.00320 D25 3.13777 0.00000 0.00000 -0.00000 -0.00000 3.13776 D26 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00613 D27 -3.12043 0.00000 0.00000 0.00001 0.00001 -3.12042 D28 0.01198 0.00000 0.00000 -0.00000 -0.00000 0.01198 D29 3.13967 0.00000 0.00000 0.00000 0.00000 3.13968 D30 0.89624 0.00000 0.00000 0.00001 0.00001 0.89625 D31 3.01447 -0.00000 0.00000 0.00001 0.00001 3.01448 D32 -1.15066 0.00000 0.00000 0.00001 0.00001 -1.15065 D33 3.02707 -0.00000 0.00000 0.00001 0.00001 3.02708 D34 -1.13788 -0.00000 0.00000 0.00001 0.00001 -1.13787 D35 0.98017 0.00000 0.00000 0.00001 0.00001 0.98018 D36 -1.16550 0.00000 0.00000 0.00001 0.00001 -1.16549 D37 0.95273 0.00000 0.00000 0.00001 0.00001 0.95274 D38 3.07079 0.00000 0.00000 0.00001 0.00001 3.07080 D39 -1.04190 0.00000 0.00000 0.00000 0.00000 -1.04190 D40 1.08789 -0.00000 0.00000 0.00000 0.00000 1.08789 D41 -3.13039 0.00000 0.00000 0.00000 0.00000 -3.13039 D42 3.12659 0.00000 0.00000 0.00000 0.00000 3.12659 D43 -1.02681 -0.00000 0.00000 0.00000 0.00000 -1.02681 D44 1.03810 0.00000 0.00000 0.00000 0.00000 1.03810 D45 1.01736 -0.00000 0.00000 0.00000 0.00000 1.01736 D46 -3.13603 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D47 -1.07113 0.00000 0.00000 0.00000 0.00000 -1.07113 D48 -0.01729 0.00000 0.00000 0.00000 0.00000 -0.01728 D49 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D50 2.06179 -0.00000 0.00000 0.00000 0.00000 2.06179 D51 -1.06104 -0.00000 0.00000 0.00000 0.00000 -1.06103 D52 -2.11157 0.00000 0.00000 0.00001 0.00001 -2.11156 D53 1.04879 0.00000 0.00000 0.00000 0.00000 1.04879 D54 0.99814 0.00000 0.00000 0.00000 0.00000 0.99814 D55 3.09381 0.00000 0.00000 -0.00000 -0.00000 3.09381 D56 -1.09640 0.00000 0.00000 0.00000 0.00000 -1.09640 D57 -1.14603 -0.00000 0.00000 0.00000 0.00000 -1.14603 D58 0.94964 -0.00000 0.00000 -0.00000 -0.00000 0.94964 D59 3.04262 -0.00000 0.00000 0.00000 0.00000 3.04262 D60 3.07458 0.00000 0.00000 0.00000 0.00000 3.07458 D61 -1.11293 0.00000 0.00000 0.00000 0.00000 -1.11293 D62 0.98004 0.00000 0.00000 0.00000 0.00000 0.98004 D63 2.37880 0.00000 0.00000 0.00001 0.00001 2.37881 D64 -0.79243 0.00000 0.00000 0.00000 0.00000 -0.79242 D65 -1.75307 0.00000 0.00000 0.00001 0.00001 -1.75307 D66 1.35889 -0.00000 0.00000 0.00000 0.00000 1.35889 D67 0.31797 0.00000 0.00000 0.00001 0.00001 0.31798 D68 -2.85325 -0.00000 0.00000 0.00000 0.00000 -2.85325 D69 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D70 -3.13873 -0.00000 0.00000 -0.00000 -0.00000 -3.13873 D71 3.10507 0.00000 0.00000 0.00000 0.00000 3.10508 D72 -0.02148 0.00000 0.00000 0.00000 0.00000 -0.02148 D73 2.84617 0.00000 0.00000 0.00007 0.00007 2.84624 D74 -0.29875 0.00000 0.00000 0.00007 0.00007 -0.29868 D75 -0.31120 0.00000 0.00000 0.00007 0.00007 -0.31113 D76 2.82706 0.00000 0.00000 0.00007 0.00007 2.82713 D77 3.12659 0.00000 0.00000 0.00000 0.00000 3.12659 D78 -0.03415 0.00000 0.00000 0.00001 0.00001 -0.03414 D79 -0.01171 -0.00000 0.00000 0.00000 0.00000 -0.01171 D80 3.11074 0.00000 0.00000 0.00000 0.00000 3.11074 D81 -3.12969 -0.00000 0.00000 -0.00000 -0.00000 -3.12969 D82 0.00539 0.00000 0.00000 -0.00000 -0.00000 0.00539 D83 0.00865 -0.00000 0.00000 -0.00000 -0.00000 0.00864 D84 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D85 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D86 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D87 -3.11616 0.00000 0.00000 -0.00000 -0.00000 -3.11616 D88 0.01612 -0.00000 0.00000 -0.00000 -0.00000 0.01612 D89 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 D90 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D91 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D92 -3.13042 -0.00000 0.00000 -0.00000 -0.00000 -3.13042 D93 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D94 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D95 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D96 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D97 -0.00043 0.00000 0.00000 0.00000 0.00000 -0.00042 D98 -3.13546 -0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 -0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-5.413181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972939 7.928225 6.664844 2 9 0 -2.016161 10.804508 2.820265 3 9 0 2.344743 9.414238 -0.075972 4 8 0 1.087828 8.427471 4.442854 5 7 0 1.127854 11.183929 5.098871 6 7 0 2.113231 10.903763 5.981223 7 7 0 2.743689 12.571490 4.596180 8 7 0 -0.486052 7.382797 6.488526 9 7 0 3.760030 4.253289 12.002147 10 6 0 3.054920 11.759038 5.639439 11 6 0 1.526689 12.177249 4.283531 12 6 0 -0.105716 10.428691 5.104398 13 6 0 -0.056824 9.192876 4.166630 14 6 0 -1.345882 8.330521 4.365783 15 6 0 -1.351011 7.105467 3.440799 16 6 0 -1.469447 7.876122 5.796973 17 6 0 -2.189791 7.236981 8.030580 18 6 0 -0.870080 7.019981 7.764929 19 6 0 2.981394 4.724884 11.288176 20 6 0 0.124260 6.439270 8.684714 21 6 0 -0.111578 6.383543 10.062090 22 6 0 0.818884 5.820931 10.917633 23 6 0 2.013437 5.307976 10.404197 24 6 0 2.263989 5.367306 9.031242 25 6 0 1.324883 5.929101 8.183003 26 6 0 0.055936 9.654895 2.717220 27 6 0 1.166450 9.314381 1.949504 28 6 0 1.262921 9.758383 0.642236 29 6 0 0.289390 10.541634 0.048763 30 6 0 -0.823592 10.889370 0.803618 31 6 0 -0.916900 10.443657 2.108417 32 1 0 3.998565 11.804309 6.164289 33 1 0 0.904278 12.576083 3.495505 34 1 0 0.953509 8.014720 5.316070 35 1 0 -2.208344 8.957928 4.130499 36 1 0 -2.739654 7.013090 8.931726 37 1 0 -1.023491 6.799312 10.475493 38 1 0 0.630548 5.783537 11.984232 39 1 0 3.191711 4.971138 8.635003 40 1 0 1.514452 5.971037 7.117711 41 1 0 1.950175 8.707159 2.381139 42 1 0 0.405469 10.868379 -0.977349 43 1 0 -1.620073 11.499979 0.395487 44 1 0 -0.926508 11.086833 4.818673 45 1 0 -0.258426 10.105045 6.133491 46 1 0 -0.459428 6.501164 3.614697 47 1 0 -2.233415 6.489513 3.626996 48 1 0 -1.363285 7.411816 2.393486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895836 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655783 4.232947 4.793050 0.000000 5 N 5.465198 3.901389 5.602823 2.833730 0.000000 6 N 5.932140 5.201286 6.241946 3.090316 1.352037 7 N 7.649779 5.378873 5.653000 4.465231 2.188366 8 N 2.552095 5.244567 7.431877 2.784460 4.357114 9 N 9.344776 12.672403 13.210579 9.039213 10.130022 10 C 7.215377 5.880028 6.218389 4.049766 2.082438 11 C 6.631102 4.071530 5.225774 3.778733 1.345560 12 C 4.111969 3.001383 5.819802 2.422203 1.446413 13 C 4.042789 2.872117 4.880184 1.404411 2.497365 14 C 2.845142 2.993077 5.875742 2.436860 3.846911 15 C 3.701628 3.809251 5.599705 2.949532 5.052507 16 C 1.736779 4.211309 7.169751 2.945723 4.263205 17 C 1.719411 6.317023 9.540369 5.003182 5.931281 18 C 2.541085 6.331338 8.806093 4.104950 5.332736 19 C 8.190890 11.560401 12.310126 8.009568 9.135774 20 C 3.986165 7.617642 9.514757 4.782759 6.031357 21 C 4.702629 8.695768 10.862731 6.098527 7.015229 22 C 6.074934 9.921737 11.666166 6.984923 7.919293 23 C 6.761096 10.196350 11.260777 6.791585 7.966026 24 C 6.291548 9.298338 9.966219 5.639262 7.112486 25 C 4.977207 7.980672 9.022026 4.504083 6.096221 26 C 5.266802 2.371879 3.619182 2.355671 3.026420 27 C 6.425760 3.620458 2.345400 2.647561 3.662678 28 C 7.587081 4.073152 1.343353 4.030717 4.681027 29 C 7.825932 3.614677 2.347564 4.941176 5.159375 30 C 6.909561 2.344417 3.603893 4.791504 4.726955 31 C 5.596044 1.358424 4.058273 3.678795 3.697545 32 H 7.992275 6.954065 6.883925 4.778993 3.124255 33 H 6.832284 3.481866 4.982735 4.259360 2.135149 34 H 4.152550 4.778169 5.741803 0.975147 3.181424 35 H 2.840386 2.272335 6.215563 3.353163 4.125900 36 H 2.455738 7.228295 10.618626 6.066306 6.858885 37 H 4.426719 8.696522 11.380521 6.595552 7.263692 38 H 6.773530 10.779309 12.710979 8.004491 8.764688 39 H 7.115392 9.744809 9.815272 5.826377 7.440598 40 H 4.916539 7.368563 8.018360 3.656630 5.603519 41 H 6.572208 4.508162 2.587091 2.252229 3.767847 42 H 8.857835 4.504469 2.586077 5.983497 6.127141 43 H 7.341152 2.553452 4.504704 5.757969 5.456447 44 H 4.192019 2.293618 6.120148 3.357230 2.075655 45 H 3.519866 3.815277 6.768392 2.735856 2.038677 46 H 4.202099 4.644707 5.474523 2.605859 5.162415 47 H 3.441701 4.395133 6.574612 3.930898 5.958363 48 H 4.593709 3.481199 4.884403 3.352524 5.268181 6 7 8 9 10 6 N 0.000000 7 N 2.257684 0.000000 8 N 4.405772 6.398026 0.000000 9 N 9.120980 11.183638 7.630402 0.000000 10 C 1.317228 1.358431 5.693058 9.864963 0.000000 11 C 2.201807 1.316914 5.648000 11.285122 2.085396 12 C 2.432743 3.601247 3.367185 10.032872 3.470693 13 C 3.305907 4.409356 2.975201 10.018144 4.293868 14 C 4.603985 5.896058 2.478614 10.050284 5.722236 15 C 5.734263 6.926679 3.180205 10.370840 6.775099 16 C 4.694267 6.421753 1.299493 8.886874 5.964206 17 C 6.013415 8.036873 2.302590 7.750879 7.326223 18 C 5.212054 7.342993 1.381418 6.859046 6.510145 19 C 8.191215 10.315451 6.490325 1.156906 9.021804 20 C 5.585389 7.821870 2.466975 5.385415 6.794291 21 C 6.483490 8.736098 3.729490 4.826090 7.647384 22 C 7.202684 9.446464 4.874348 3.504855 8.253502 23 C 7.133407 9.328718 5.087712 2.591600 8.087262 24 C 6.322793 8.473498 4.253273 3.507912 7.279020 25 C 5.496962 7.681123 2.874712 4.829508 6.591730 26 C 4.055348 4.388740 4.436095 11.362550 4.686223 27 C 4.435909 4.483452 5.202355 11.549759 4.812306 28 C 5.526273 5.073452 6.548391 12.868146 5.673263 29 C 6.217042 5.551838 7.214576 13.945322 6.354989 30 C 5.952540 5.471613 6.687912 13.800515 6.259740 31 C 4.938827 4.910861 5.360956 12.572995 5.474824 32 H 2.097375 2.149941 6.306084 9.547533 1.080732 33 H 3.230637 2.143582 6.153163 12.238757 3.144723 34 H 3.183387 4.948448 1.961203 8.168754 4.305857 35 H 5.087973 6.147953 3.317774 10.941570 6.150209 36 H 6.884279 8.930835 3.344343 7.699992 8.181703 37 H 6.847189 9.059581 4.065120 5.629829 8.038640 38 H 8.028150 10.253048 5.831570 3.483624 9.046579 39 H 6.587997 8.618478 4.893812 3.489406 7.420761 40 H 5.097248 7.171829 2.528034 5.643668 6.169221 41 H 4.220457 4.524282 4.955781 10.755293 4.599016 42 H 7.165153 6.279497 8.287544 14.949241 7.182948 43 H 6.744885 6.151128 7.440586 14.702877 7.030057 44 H 3.259608 3.965357 4.086844 10.966460 4.120350 45 H 2.507168 4.178442 2.754723 9.210437 3.736047 46 H 5.621556 6.933407 3.006140 9.654330 6.640441 47 H 6.627316 7.918417 3.469811 10.538749 7.732031 48 H 6.095221 6.952794 4.188047 11.338034 6.996792 11 12 13 14 15 11 C 0.000000 12 C 2.529036 0.000000 13 C 3.380483 1.552108 0.000000 14 C 4.801640 2.546739 1.563646 0.000000 15 C 5.891887 3.919457 2.561060 1.535051 0.000000 16 C 5.455918 2.975741 2.527323 1.506669 2.481832 17 C 7.229028 4.805510 4.827544 3.916472 4.667648 18 C 6.667986 4.391125 4.281426 3.673975 4.351632 19 C 10.330486 8.961181 8.939246 8.924430 9.274601 20 C 7.366249 5.365355 5.294168 4.938756 5.488068 21 C 8.345219 6.398591 6.530834 6.145091 6.774870 22 C 9.214937 7.475294 7.596901 7.342410 7.890597 23 C 9.213381 7.668142 7.634505 7.542099 7.939736 24 C 8.334248 6.830316 6.609509 6.601388 6.880587 25 C 7.367901 5.636553 5.356546 5.241276 5.570704 26 C 3.313415 2.514659 1.525440 2.537089 3.000442 27 C 3.711263 3.579588 2.535115 3.621905 3.666179 28 C 4.379442 4.715227 3.805638 4.765443 4.658601 29 C 4.705253 5.072308 4.346935 5.118574 5.099419 30 C 4.392295 4.384551 3.843941 4.416958 4.642286 31 C 3.702377 3.103892 2.557425 3.121709 3.620387 32 H 3.128339 4.456548 5.220767 6.623062 7.623286 33 H 1.080486 2.867040 3.580533 4.883175 5.917513 34 H 4.326814 2.644620 1.931330 2.507983 3.107120 35 H 4.933348 2.744571 2.164612 1.092171 2.154604 36 H 8.153278 5.766489 5.886865 4.952379 5.664551 37 H 8.588714 6.547011 6.816549 6.306908 7.048966 38 H 10.049051 8.333766 8.556341 8.272495 8.869291 39 H 8.581121 7.288558 6.952870 7.078237 7.222979 40 H 6.822741 5.152578 4.643063 4.617553 4.797655 41 H 3.979945 3.821845 2.729825 3.865833 3.819179 42 H 5.535985 6.119010 5.429691 6.169037 6.063395 43 H 5.047543 5.061105 4.689136 5.087622 5.353322 44 H 2.737437 1.090179 2.183709 2.824577 4.234385 45 H 3.301972 1.089541 2.177438 2.730620 4.176338 46 H 6.050615 4.215423 2.777054 2.167136 1.091028 47 H 6.849800 4.714546 3.512396 2.173208 1.092111 48 H 5.885030 4.246418 2.832500 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607853 5.702156 0.000000 20 C 3.597707 2.533588 1.473751 4.228516 0.000000 21 C 4.718350 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267478 1.434696 2.793822 24 C 5.540145 4.932867 3.762616 2.453798 2.418187 25 C 4.158403 3.753228 2.486497 3.719713 1.397671 26 C 3.869846 6.254710 5.768851 10.311382 6.779078 27 C 4.880528 7.249788 6.575020 10.562589 7.396991 28 C 6.130257 8.536177 7.923465 11.900642 8.774652 29 C 6.575742 8.987573 8.560702 12.938542 9.562234 30 C 5.867741 8.211908 7.964558 12.743812 9.100192 31 C 4.528022 6.853833 6.612100 11.496478 7.769608 32 H 6.742755 7.914499 7.011102 8.798131 7.081415 33 H 5.746387 7.658080 7.228181 11.255286 8.074453 34 H 2.474105 4.225374 3.211214 7.113465 3.810179 35 H 2.119766 4.262937 4.330781 9.802264 5.703118 36 H 3.490691 1.079139 2.203808 6.596903 2.931261 37 H 4.821509 2.743977 2.723855 4.582882 2.157279 38 H 6.860836 5.069337 4.645772 2.670528 3.401931 39 H 6.182212 5.870259 4.631731 2.672864 3.401049 40 H 3.778539 4.019622 2.684244 4.593211 2.146479 41 H 4.904320 7.156600 6.307582 9.811076 6.943511 42 H 7.639394 10.053119 9.636628 13.957830 10.632570 43 H 6.506234 8.763126 8.656878 13.628135 9.867358 44 H 3.400076 5.170453 5.022239 9.879299 6.135978 45 H 2.558889 3.943971 3.543067 8.124859 4.482532 46 H 2.770014 4.799543 4.202646 8.595156 5.103881 47 H 2.686099 4.466784 4.388914 9.434078 5.580472 48 H 3.436651 5.700045 5.408252 10.257258 6.537445 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783152 2.406992 1.384573 0.000000 26 C 8.042196 9.084500 9.045283 7.945175 6.735470 27 C 8.719932 9.630801 9.394174 8.181381 7.095190 28 C 10.100121 11.012923 10.754780 9.521508 8.457565 29 C 10.849756 11.861607 11.730240 10.552613 9.408165 30 C 10.321276 11.431539 11.461755 10.378832 9.147434 31 C 8.966269 10.098753 10.187348 9.154938 7.893503 32 H 7.840334 8.276803 8.007491 7.256941 6.763273 33 H 9.082927 10.036302 10.088888 9.190194 8.144441 34 H 5.130288 6.017337 5.859945 4.746437 3.564692 35 H 6.797621 8.066600 8.396718 7.543979 6.170922 36 H 2.929307 4.245970 5.259987 5.268297 4.272714 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285350 9.081952 8.713662 7.448286 6.462988 42 H 11.926873 12.928195 12.768839 11.570989 10.447671 43 H 11.040683 12.203100 12.317369 11.281484 10.017627 44 H 7.090731 8.244599 8.557835 7.787040 6.556651 45 H 5.413412 6.511700 6.812648 6.099649 4.913845 46 H 6.457841 7.445111 7.323666 6.167787 4.937656 47 H 6.776714 7.932018 8.084692 7.119823 5.807990 48 H 7.837832 8.941692 8.944266 7.835620 6.553106 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426562 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660971 5.655531 6.493275 7.263056 7.268226 33 H 3.139864 3.619054 4.026065 4.049332 3.616184 34 H 3.201536 3.615000 4.998081 5.879700 5.637723 35 H 2.758639 4.033985 4.985819 5.040573 4.088539 36 H 7.308525 8.324963 9.605878 10.026603 9.206681 37 H 8.337285 9.154993 10.520300 11.155506 10.503033 38 H 10.059578 10.651282 12.034956 12.853455 12.377003 39 H 8.172565 8.225651 9.514319 10.638487 10.605598 40 H 5.921352 6.165178 7.505934 8.506537 8.338119 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726123 3.969155 4.899082 4.952544 4.021225 45 H 3.460110 4.490119 5.708638 6.124918 5.416837 46 H 3.319199 3.651100 4.734077 5.440773 5.224091 47 H 4.011043 4.727889 5.640804 5.965567 5.414592 48 H 2.674023 3.196316 3.933220 4.245566 3.861649 31 32 33 34 35 31 C 0.000000 32 H 6.516385 0.000000 33 H 3.128569 4.158444 0.000000 34 H 4.437026 4.934858 4.911508 0.000000 35 H 2.822062 7.124880 4.814840 3.506071 0.000000 36 H 7.851672 8.718835 8.589391 5.264569 5.207347 37 H 9.126914 8.298043 9.263240 5.657331 6.806059 38 H 11.029190 9.025796 10.875298 7.038954 8.934047 39 H 9.456504 7.310791 9.459491 5.028743 8.083665 40 H 7.142047 6.411467 7.557733 2.781584 5.630646 41 H 3.363023 5.300987 4.159842 3.175946 4.518454 42 H 3.383933 8.049180 4.813676 6.931871 6.047475 43 H 2.131760 8.058584 4.140103 6.556103 4.556139 44 H 2.785544 5.155754 2.705627 3.635896 2.578551 45 H 4.092611 4.583713 3.796957 2.550769 3.021594 46 H 4.245162 7.382240 6.227241 2.679909 3.059485 47 H 4.435600 8.574526 6.848995 3.916084 2.519368 48 H 3.077756 7.890653 5.746820 3.777900 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318218 0.000000 38 H 4.710399 2.458442 0.000000 39 H 6.280024 4.949500 4.293819 0.000000 40 H 4.740669 4.289743 4.949694 2.472886 0.000000 41 H 8.232530 8.831825 10.124642 7.389863 5.487380 42 H 11.088048 12.237925 13.925116 11.616277 9.525954 43 H 9.708399 11.138164 13.116479 11.561516 9.251095 44 H 6.066307 7.098722 9.049564 8.302157 6.116799 45 H 4.852504 5.510551 7.327816 6.672181 4.604542 46 H 5.807951 6.890398 8.470665 6.393377 4.055656 47 H 5.354491 6.961451 8.862510 7.537744 5.147856 48 H 6.693426 8.112303 9.930210 8.103174 5.716251 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458668 5.951113 4.496254 0.000000 45 H 4.572980 7.182442 6.060083 1.771719 0.000000 46 H 3.492028 6.395897 6.057934 4.764040 4.401440 47 H 4.896176 6.880274 5.993631 4.925794 4.822361 48 H 3.557680 5.141872 4.557524 4.424710 4.739392 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308885 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209706464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000055 -0.000011 0.000020 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3135 1529. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000047 -0.000000680 -0.000000748 2 9 -0.000000054 -0.000000070 0.000000046 3 9 0.000000355 0.000000945 0.000000655 4 8 -0.000000212 0.000000480 0.000000193 5 7 -0.000000335 -0.000000915 0.000000516 6 7 -0.000000796 0.000000551 -0.000000149 7 7 -0.000000529 0.000000143 0.000000952 8 7 0.000000318 -0.000000429 0.000000105 9 7 -0.000000182 -0.000000284 0.000000264 10 6 0.000000047 0.000000608 0.000000999 11 6 -0.000000172 0.000001031 0.000000461 12 6 -0.000000242 0.000000511 0.000000406 13 6 0.000000701 -0.000000183 -0.000000010 14 6 -0.000000131 -0.000000093 -0.000000368 15 6 0.000000788 -0.000000251 -0.000000509 16 6 -0.000000533 0.000000012 -0.000000499 17 6 -0.000000068 -0.000000635 -0.000000296 18 6 -0.000000179 -0.000000395 -0.000000604 19 6 -0.000000615 0.000000007 -0.000000190 20 6 -0.000000204 -0.000000363 -0.000000213 21 6 -0.000000402 -0.000000540 -0.000000247 22 6 -0.000000416 -0.000000485 -0.000000067 23 6 -0.000000177 -0.000000317 -0.000000093 24 6 0.000000039 -0.000000162 0.000000075 25 6 -0.000000165 -0.000000059 -0.000000082 26 6 0.000000188 0.000000225 -0.000000001 27 6 0.000000080 0.000000625 0.000000329 28 6 0.000001209 0.000000461 -0.000000298 29 6 0.000000317 0.000000493 0.000000474 30 6 0.000000279 0.000000340 -0.000000011 31 6 0.000000484 0.000000032 -0.000000015 32 1 -0.000000610 0.000000418 0.000000889 33 1 -0.000000380 0.000000096 0.000000408 34 1 0.000000093 0.000000123 -0.000000020 35 1 0.000000192 -0.000000376 -0.000000364 36 1 -0.000000276 -0.000000809 -0.000000624 37 1 -0.000000507 -0.000000662 -0.000000472 38 1 -0.000000544 -0.000000629 -0.000000282 39 1 -0.000000027 0.000000122 0.000000132 40 1 0.000000028 0.000000023 -0.000000083 41 1 0.000000492 0.000000477 0.000000298 42 1 0.000000696 0.000000650 0.000000178 43 1 0.000000390 0.000000224 -0.000000003 44 1 -0.000000201 -0.000000148 0.000000010 45 1 -0.000000364 -0.000000213 0.000000026 46 1 0.000000465 0.000000070 -0.000000349 47 1 0.000000505 -0.000000140 -0.000000572 48 1 0.000000610 0.000000169 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000111 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 43 DE= -7.28D-12 DEPred=-5.41D-11 R= 1.34D-01 Trust test= 1.34D-01 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00233 0.00280 0.00306 0.00407 0.00791 Eigenvalues --- 0.01004 0.01130 0.01422 0.01632 0.01670 Eigenvalues --- 0.01824 0.01929 0.01997 0.02122 0.02129 Eigenvalues --- 0.02177 0.02188 0.02218 0.02222 0.02232 Eigenvalues --- 0.02238 0.02239 0.02248 0.02264 0.02276 Eigenvalues --- 0.02281 0.02294 0.02299 0.02307 0.02334 Eigenvalues --- 0.02512 0.02549 0.02579 0.03217 0.03421 Eigenvalues --- 0.04371 0.04759 0.04973 0.05115 0.05441 Eigenvalues --- 0.05575 0.05629 0.05977 0.06553 0.06809 Eigenvalues --- 0.07345 0.08241 0.09010 0.09545 0.12677 Eigenvalues --- 0.15459 0.15837 0.15900 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16013 Eigenvalues --- 0.16017 0.16059 0.16554 0.17437 0.17586 Eigenvalues --- 0.19178 0.19461 0.21031 0.22030 0.22358 Eigenvalues --- 0.22956 0.23078 0.23472 0.23659 0.23746 Eigenvalues --- 0.24075 0.24579 0.24914 0.24984 0.24998 Eigenvalues --- 0.25076 0.25279 0.25650 0.25884 0.27506 Eigenvalues --- 0.27912 0.28879 0.29509 0.30296 0.30897 Eigenvalues --- 0.32725 0.33798 0.34203 0.34564 0.34717 Eigenvalues --- 0.34776 0.34958 0.35041 0.35088 0.35472 Eigenvalues --- 0.35533 0.35566 0.35592 0.35617 0.35683 Eigenvalues --- 0.35847 0.35949 0.36077 0.36265 0.37615 Eigenvalues --- 0.39050 0.39360 0.40575 0.42501 0.42812 Eigenvalues --- 0.43411 0.44205 0.46091 0.46427 0.46823 Eigenvalues --- 0.47108 0.47251 0.47356 0.47844 0.48125 Eigenvalues --- 0.48546 0.49050 0.50002 0.51672 0.52565 Eigenvalues --- 0.53104 0.53948 0.55605 0.58685 0.60840 Eigenvalues --- 0.66583 0.67987 1.30538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-8.69544587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32645501D-03 Quartic linear search produced a step of -0.55499. Iteration 1 RMS(Cart)= 0.00002613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18623 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 -0.00000 0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 0.00000 0.00000 -0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 -0.00000 -0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 -0.00000 -0.00000 1.92950 A13 2.14562 -0.00000 -0.00000 0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 -0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 -0.00000 0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 -0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 0.00000 -0.00000 0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 0.00000 -0.00000 0.00000 0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A26 1.92729 -0.00000 -0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 0.00000 -0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 -0.00000 0.00000 0.00000 1.88257 A30 1.90861 0.00000 0.00000 -0.00000 0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 -0.00000 0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 -0.00000 0.00000 1.88901 A39 1.98293 -0.00000 -0.00000 0.00000 -0.00000 1.98293 A40 2.13722 0.00000 0.00000 -0.00000 0.00000 2.13722 A41 2.16270 -0.00000 -0.00000 0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 -0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 -0.00000 -0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 -0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 0.00000 -0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A50 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 0.00000 -0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 -0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 -0.00000 -0.00000 0.00000 -0.00000 2.09137 A57 2.09373 -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 0.000166 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.889496D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972943 7.928202 6.664832 2 9 0 -2.016164 10.804506 2.820268 3 9 0 2.344740 9.414248 -0.075975 4 8 0 1.087827 8.427472 4.442851 5 7 0 1.127855 11.183921 5.098878 6 7 0 2.113222 10.903753 5.981240 7 7 0 2.743694 12.571487 4.596213 8 7 0 -0.486050 7.382795 6.488520 9 7 0 3.760035 4.253310 12.002152 10 6 0 3.054915 11.759030 5.639472 11 6 0 1.526698 12.177247 4.283549 12 6 0 -0.105719 10.428689 5.104397 13 6 0 -0.056825 9.192875 4.166628 14 6 0 -1.345883 8.330517 4.365777 15 6 0 -1.351007 7.105465 3.440790 16 6 0 -1.469448 7.876113 5.796965 17 6 0 -2.189793 7.236961 8.030570 18 6 0 -0.870079 7.019974 7.764921 19 6 0 2.981398 4.724900 11.288178 20 6 0 0.124262 6.439269 8.684709 21 6 0 -0.111556 6.383589 10.062090 22 6 0 0.818906 5.820982 10.917635 23 6 0 2.013440 5.307986 10.404197 24 6 0 2.263974 5.367270 9.031236 25 6 0 1.324867 5.929060 8.182994 26 6 0 0.055934 9.654897 2.717218 27 6 0 1.166448 9.314386 1.949501 28 6 0 1.262918 9.758391 0.642234 29 6 0 0.289385 10.541641 0.048763 30 6 0 -0.823597 10.889374 0.803619 31 6 0 -0.916903 10.443658 2.108418 32 1 0 3.998554 11.804300 6.164332 33 1 0 0.904294 12.576082 3.495516 34 1 0 0.953509 8.014720 5.316067 35 1 0 -2.208346 8.957922 4.130493 36 1 0 -2.739655 7.013061 8.931713 37 1 0 -1.023454 6.799394 10.475493 38 1 0 0.630586 5.783624 11.984239 39 1 0 3.191681 4.971070 8.634995 40 1 0 1.514420 5.970961 7.117699 41 1 0 1.950174 8.707164 2.381135 42 1 0 0.405463 10.868388 -0.977348 43 1 0 -1.620079 11.499983 0.395490 44 1 0 -0.926505 11.086836 4.818665 45 1 0 -0.258439 10.105043 6.133487 46 1 0 -0.459424 6.501163 3.614688 47 1 0 -2.233412 6.489511 3.626982 48 1 0 -1.363278 7.411818 2.393478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895838 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655784 4.232946 4.793052 0.000000 5 N 5.465205 3.901395 5.602826 2.833723 0.000000 6 N 5.932139 5.201291 6.241961 3.090315 1.352037 7 N 7.649785 5.378889 5.653023 4.465230 2.188366 8 N 2.552095 5.244563 7.431876 2.784458 4.357104 9 N 9.344774 12.672397 13.210583 9.039212 10.130001 10 C 7.215378 5.880040 6.218415 4.049767 2.082438 11 C 6.631113 4.071545 5.225783 3.778729 1.345561 12 C 4.111979 3.001380 5.819802 2.422203 1.446413 13 C 4.042792 2.872116 4.880184 1.404411 2.497364 14 C 2.845142 2.993075 5.875741 2.436860 3.846912 15 C 3.701624 3.809250 5.599702 2.949532 5.052506 16 C 1.736779 4.211308 7.169751 2.945723 4.263204 17 C 1.719412 6.317022 9.540369 5.003183 5.931281 18 C 2.541084 6.331334 8.806093 4.104948 5.332727 19 C 8.190888 11.560396 12.310130 8.009566 9.135754 20 C 3.986164 7.617637 9.514757 4.782758 6.031343 21 C 4.702629 8.695748 10.862718 6.098510 7.015183 22 C 6.074934 9.921718 11.666156 6.984908 7.919248 23 C 6.761095 10.196344 11.260780 6.791583 7.966008 24 C 6.291545 9.298347 9.966236 5.639277 7.112499 25 C 4.977203 7.980683 9.022043 4.504101 6.096241 26 C 5.266804 2.371879 3.619182 2.355671 3.026423 27 C 6.425761 3.620458 2.345400 2.647563 3.662681 28 C 7.587081 4.073152 1.343353 4.030718 4.681032 29 C 7.825932 3.614677 2.347564 4.941177 5.159382 30 C 6.909562 2.344417 3.603893 4.791504 4.726963 31 C 5.596046 1.358424 4.058273 3.678795 3.697551 32 H 7.992271 6.954077 6.883958 4.778995 3.124255 33 H 6.832299 3.481884 4.982733 4.259353 2.135149 34 H 4.152551 4.778167 5.741804 0.975147 3.181415 35 H 2.840388 2.272333 6.215561 3.353163 4.125904 36 H 2.455740 7.228296 10.618627 6.066306 6.858888 37 H 4.426720 8.696486 11.380495 6.595522 7.263621 38 H 6.773531 10.779282 12.710961 8.004470 8.764626 39 H 7.115388 9.744829 9.815302 5.826404 7.440633 40 H 4.916534 7.368589 8.018392 3.656671 5.603572 41 H 6.572208 4.508162 2.587091 2.252230 3.767846 42 H 8.857835 4.504469 2.586077 5.983498 6.127148 43 H 7.341152 2.553453 4.504704 5.757969 5.456455 44 H 4.192041 2.293613 6.120139 3.357229 2.075655 45 H 3.519871 3.815268 6.768395 2.735860 2.038678 46 H 4.202094 4.644708 5.474522 2.605860 5.162413 47 H 3.441696 4.395130 6.574607 3.930899 5.958362 48 H 4.593706 3.481198 4.884396 3.352522 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405757 6.398016 0.000000 9 N 9.120952 11.183602 7.630402 0.000000 10 C 1.317228 1.358431 5.693044 9.864924 0.000000 11 C 2.201806 1.316914 5.647993 11.285096 2.085397 12 C 2.432743 3.601248 3.367184 10.032866 3.470694 13 C 3.305908 4.409362 2.975199 10.018141 4.293873 14 C 4.603984 5.896063 2.478614 10.050285 5.722239 15 C 5.734262 6.926686 3.180208 10.370847 6.775103 16 C 4.694261 6.421753 1.299494 8.886875 5.964202 17 C 6.013406 8.036869 2.302590 7.750877 7.326214 18 C 5.212038 7.342981 1.381418 6.859046 6.510128 19 C 8.191187 10.315417 6.490324 1.156906 9.021767 20 C 5.585367 7.821849 2.466975 5.385414 6.794266 21 C 6.483429 8.736037 3.729485 4.826090 7.647317 22 C 7.202625 9.446402 4.874344 3.504855 8.253433 23 C 7.133381 9.328687 5.087711 2.591600 8.087228 24 C 6.322804 8.473507 4.253278 3.507912 7.279029 25 C 5.496981 7.681140 2.874719 4.829507 6.591747 26 C 4.055356 4.388755 4.436093 11.362548 4.686238 27 C 4.435920 4.483470 5.202354 11.549760 4.812326 28 C 5.526288 5.073476 6.548390 12.868148 5.673288 29 C 6.217056 5.551865 7.214574 13.945322 6.355015 30 C 5.952552 5.471639 6.687910 13.800513 6.259763 31 C 4.938836 4.910881 5.360953 12.572992 5.474841 32 H 2.097375 2.149941 6.306067 9.547486 1.080732 33 H 3.230636 2.143582 6.153159 12.238735 3.144724 34 H 3.183379 4.948442 1.961201 8.168753 4.305851 35 H 5.087973 6.147963 3.317773 10.941570 6.150214 36 H 6.884272 8.930833 3.344343 7.699986 8.181694 37 H 6.847102 9.059492 4.065108 5.629831 8.038544 38 H 8.028071 10.252962 5.831564 3.483623 9.046486 39 H 6.588036 8.618515 4.893820 3.489405 7.420800 40 H 5.097308 7.171886 2.528047 5.643668 6.169281 41 H 4.220468 4.524294 4.955780 10.755295 4.599033 42 H 7.165168 6.279526 8.287542 14.949242 7.182976 43 H 6.744896 6.151155 7.440584 14.702874 7.030079 44 H 3.259607 3.965354 4.086849 10.966458 4.120349 45 H 2.507168 4.178440 2.754721 9.210436 3.736046 46 H 5.621555 6.933412 3.006144 9.654337 6.640444 47 H 6.627314 7.918423 3.469817 10.538760 7.732034 48 H 6.095220 6.952802 4.188048 11.338039 6.996797 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380487 1.552108 0.000000 14 C 4.801646 2.546741 1.563646 0.000000 15 C 5.891892 3.919458 2.561059 1.535051 0.000000 16 C 5.455921 2.975744 2.527324 1.506669 2.481832 17 C 7.229031 4.805516 4.827546 3.916472 4.667648 18 C 6.667980 4.391125 4.281424 3.673975 4.351634 19 C 10.330462 8.961175 8.939244 8.924431 9.274607 20 C 7.366235 5.365352 5.294166 4.938757 5.488071 21 C 8.345171 6.398562 6.530816 6.145085 6.774877 22 C 9.214888 7.475269 7.596885 7.342406 7.890605 23 C 9.213360 7.668137 7.634503 7.542099 7.939741 24 C 8.334261 6.830336 6.609522 6.601394 6.880589 25 C 7.367921 5.636578 5.356563 5.241283 5.570703 26 C 3.313425 2.514658 1.525440 2.537089 3.000440 27 C 3.711271 3.579587 2.535116 3.621904 3.666176 28 C 4.379454 4.715227 3.805638 4.765442 4.658598 29 C 4.705269 5.072307 4.346935 5.118572 5.099415 30 C 4.392313 4.384549 3.843940 4.416956 4.642283 31 C 3.702393 3.103890 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220772 6.623063 7.623289 33 H 1.080487 2.867040 3.580535 4.883182 5.917518 34 H 4.326808 2.644620 1.931329 2.507984 3.107121 35 H 4.933359 2.744574 2.164613 1.092171 2.154604 36 H 8.153283 5.766498 5.886868 4.952380 5.664550 37 H 8.588640 6.546961 6.816517 6.306895 7.048973 38 H 10.048983 8.333727 8.556317 8.272488 8.869301 39 H 8.581156 7.288592 6.952894 7.078248 7.222979 40 H 6.822796 5.152629 4.643098 4.617565 4.797649 41 H 3.979948 3.821845 2.729825 3.865832 3.819175 42 H 5.536002 6.119008 5.429691 6.169035 6.063391 43 H 5.047563 5.061103 4.689136 5.087620 5.353320 44 H 2.737435 1.090178 2.183709 2.824584 4.234389 45 H 3.301971 1.089541 2.177438 2.730618 4.176337 46 H 6.050619 4.215425 2.777055 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173208 1.092111 48 H 5.885035 4.246416 2.832498 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739095 6.607850 5.702156 0.000000 20 C 3.597707 2.533587 1.473751 4.228515 0.000000 21 C 4.718346 3.028925 2.501465 3.717648 1.398531 22 C 5.973390 4.403682 3.772248 2.452564 2.418836 23 C 6.320789 5.198290 4.267478 1.434696 2.793821 24 C 5.540149 4.932861 3.762615 2.453798 2.418187 25 C 4.158407 3.753222 2.486497 3.719712 1.397670 26 C 3.869846 6.254711 5.768850 10.311381 6.779077 27 C 4.880528 7.249789 6.575019 10.562590 7.396991 28 C 6.130257 8.536178 7.923464 11.900644 8.774652 29 C 6.575740 8.987573 8.560700 12.938541 9.562232 30 C 5.867740 8.211908 7.964556 12.743810 9.100190 31 C 4.528021 6.853834 6.612098 11.496475 7.769605 32 H 6.742749 7.914484 7.011080 8.798086 7.081383 33 H 5.746392 7.658087 7.228178 11.255265 8.074444 34 H 2.474106 4.225374 3.211212 7.113463 3.810177 35 H 2.119766 4.262939 4.330781 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596897 2.931258 37 H 4.821499 2.743986 2.723853 4.582883 2.157278 38 H 6.860832 5.069342 4.645772 2.670527 3.401931 39 H 6.182218 5.870251 4.631730 2.672863 3.401049 40 H 3.778547 4.019612 2.684243 4.593211 2.146479 41 H 4.904320 7.156601 6.307582 9.811079 6.943511 42 H 7.639393 10.053119 9.636627 13.957830 10.632569 43 H 6.506233 8.763126 8.656876 13.628133 9.867356 44 H 3.400088 5.170470 5.022248 9.879298 6.135983 45 H 2.558890 3.943975 3.543068 8.124858 4.482531 46 H 2.770013 4.799541 4.202647 8.595163 5.103884 47 H 2.686100 4.466785 4.388919 9.434088 5.580480 48 H 3.436651 5.700045 5.408252 10.257263 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783153 2.406991 1.384574 0.000000 26 C 8.042179 9.084485 9.045282 7.945188 6.735486 27 C 8.719917 9.630788 9.394175 8.181397 7.095207 28 C 10.100107 11.012911 10.754781 9.521524 8.457582 29 C 10.849740 11.861593 11.730240 10.552627 9.408180 30 C 10.321259 11.431524 11.461753 10.378845 9.147448 31 C 8.966250 10.098737 10.187345 9.154950 7.893517 32 H 7.840257 8.276723 8.007449 7.256946 6.763287 33 H 9.082885 10.036260 10.088870 9.190207 8.144461 34 H 5.130272 6.017323 5.859943 4.746451 3.564711 35 H 6.797614 8.066594 8.396718 7.543985 6.170929 36 H 2.929315 4.245974 5.259982 5.268286 4.272702 37 H 1.084137 2.132386 3.384096 3.865752 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865974 3.389635 2.141938 1.082839 41 H 8.285336 9.081941 8.713664 7.448303 6.463006 42 H 11.926857 12.928181 12.768839 11.571004 10.447686 43 H 11.040665 12.203083 12.317367 11.281496 10.017641 44 H 7.090710 8.244580 8.557836 7.787063 6.556679 45 H 5.413382 6.511675 6.812647 6.099673 4.913875 46 H 6.457850 7.445120 7.323672 6.167788 4.937654 47 H 6.776733 7.932037 8.084702 7.119822 5.807986 48 H 7.837836 8.941697 8.944270 7.835622 6.553106 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660988 5.655554 6.493305 7.263086 7.268251 33 H 3.139870 3.619053 4.026067 4.049341 3.616200 34 H 3.201537 3.615001 4.998083 5.879700 5.637724 35 H 2.758638 4.033984 4.985818 5.040570 4.088536 36 H 7.308527 8.324964 9.605879 10.026603 9.206683 37 H 8.337254 9.154965 10.520273 11.155476 10.503001 38 H 10.059555 10.651262 12.034936 12.853432 12.376978 39 H 8.172590 8.225679 9.514347 10.638513 10.605623 40 H 5.921385 6.165212 7.505966 8.506567 8.338148 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969148 4.899073 4.952534 4.021216 45 H 3.460109 4.490120 5.708639 6.124916 5.416833 46 H 3.319200 3.651100 4.734076 5.440772 5.224091 47 H 4.011040 4.727886 5.640800 5.965561 5.414587 48 H 2.674018 3.196309 3.933213 4.245559 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516403 0.000000 33 H 3.128583 4.158445 0.000000 34 H 4.437026 4.934852 4.911501 0.000000 35 H 2.822060 7.124884 4.814852 3.506072 0.000000 36 H 7.851674 8.718821 8.589401 5.264569 5.207350 37 H 9.126881 8.297937 9.263175 5.657303 6.806044 38 H 11.029165 9.025689 10.875238 7.038934 8.934037 39 H 9.456527 7.310831 9.459523 5.028768 8.083676 40 H 7.142076 6.411527 7.557783 2.781627 5.630659 41 H 3.363022 5.301009 4.159836 3.175948 4.518453 42 H 3.383933 8.049213 4.813685 6.931872 6.047472 43 H 2.131760 8.058609 4.140122 6.556103 4.556137 44 H 2.785536 5.155752 2.705624 3.635898 2.578559 45 H 4.092606 4.583712 3.796956 2.550773 3.021590 46 H 4.245163 7.382243 6.227244 2.679912 3.059485 47 H 4.435596 8.574528 6.849002 3.916087 2.519366 48 H 3.077753 7.890658 5.746824 3.777899 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318244 0.000000 38 H 4.710409 2.458445 0.000000 39 H 6.280009 4.949501 4.293819 0.000000 40 H 4.740652 4.289742 4.949694 2.472888 0.000000 41 H 8.232531 8.831799 10.124624 7.389892 5.487415 42 H 11.088049 12.237895 13.925094 11.616304 9.525984 43 H 9.708401 11.138131 13.116454 11.561539 9.251122 44 H 6.066327 7.098680 9.049532 8.302194 6.116849 45 H 4.852510 5.510497 7.327777 6.672222 4.604599 46 H 5.807948 6.890408 8.470677 6.393375 4.055646 47 H 5.354490 6.961474 8.862534 7.537738 5.147839 48 H 6.693426 8.112306 9.930217 8.103175 5.716247 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951103 4.496245 0.000000 45 H 4.572984 7.182440 6.060078 1.771719 0.000000 46 H 3.492027 6.395896 6.057934 4.764045 4.401443 47 H 4.896173 6.880268 5.993626 4.925800 4.822360 48 H 3.557673 5.141866 4.557521 4.424710 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724176 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5207438734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000039 0.000002 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3609 3360. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2791 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000042 -0.000000657 -0.000000538 2 9 -0.000000023 -0.000000055 -0.000000099 3 9 0.000000608 0.000000869 0.000000465 4 8 0.000000017 0.000000289 0.000000087 5 7 -0.000000418 0.000000127 0.000000368 6 7 -0.000000379 0.000000123 0.000000599 7 7 -0.000000754 0.000000311 0.000000731 8 7 0.000000140 -0.000000330 -0.000000471 9 7 -0.000000307 -0.000000214 0.000000162 10 6 -0.000000429 0.000000419 0.000000666 11 6 0.000000033 0.000000616 0.000000406 12 6 -0.000000281 0.000000003 0.000000212 13 6 0.000000259 -0.000000047 0.000000039 14 6 0.000000119 -0.000000120 -0.000000269 15 6 0.000000579 -0.000000117 -0.000000428 16 6 -0.000000150 -0.000000136 -0.000000420 17 6 -0.000000369 -0.000000436 -0.000000410 18 6 -0.000000263 -0.000000453 -0.000000325 19 6 -0.000000684 0.000000035 -0.000000307 20 6 -0.000000195 -0.000000340 -0.000000099 21 6 -0.000000432 -0.000000696 -0.000000092 22 6 -0.000000275 -0.000000602 -0.000000296 23 6 -0.000000174 -0.000000335 0.000000090 24 6 0.000000005 -0.000000099 0.000000321 25 6 0.000000150 -0.000000021 -0.000000171 26 6 0.000000288 0.000000251 0.000000062 27 6 0.000000345 0.000000507 0.000000164 28 6 0.000000688 0.000000589 0.000000133 29 6 0.000000453 0.000000509 0.000000310 30 6 0.000000381 0.000000296 0.000000011 31 6 0.000000349 0.000000144 -0.000000062 32 1 -0.000000600 0.000000427 0.000000881 33 1 -0.000000285 0.000000190 0.000000543 34 1 0.000000092 0.000000131 0.000000031 35 1 0.000000172 -0.000000290 -0.000000330 36 1 -0.000000262 -0.000000775 -0.000000628 37 1 -0.000000556 -0.000000767 -0.000000444 38 1 -0.000000634 -0.000000682 -0.000000318 39 1 0.000000021 0.000000199 0.000000077 40 1 0.000000113 0.000000093 -0.000000145 41 1 0.000000464 0.000000515 0.000000297 42 1 0.000000656 0.000000641 0.000000244 43 1 0.000000356 0.000000219 0.000000010 44 1 -0.000000245 -0.000000146 0.000000089 45 1 -0.000000321 -0.000000142 0.000000118 46 1 0.000000536 0.000000060 -0.000000338 47 1 0.000000548 -0.000000177 -0.000000592 48 1 0.000000623 0.000000073 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000881 RMS 0.000000384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000603 RMS 0.000000125 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 44 DE= -1.91D-11 DEPred=-5.89D-12 R= 3.24D+00 Trust test= 3.24D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00009 0.00259 0.00310 0.00384 0.00786 Eigenvalues --- 0.01004 0.01168 0.01401 0.01617 0.01660 Eigenvalues --- 0.01824 0.01932 0.02006 0.02122 0.02131 Eigenvalues --- 0.02177 0.02188 0.02217 0.02227 0.02232 Eigenvalues --- 0.02237 0.02239 0.02248 0.02264 0.02275 Eigenvalues --- 0.02278 0.02297 0.02299 0.02331 0.02336 Eigenvalues --- 0.02512 0.02564 0.02569 0.03218 0.03450 Eigenvalues --- 0.04368 0.04757 0.05129 0.05327 0.05459 Eigenvalues --- 0.05616 0.05936 0.05974 0.06662 0.06991 Eigenvalues --- 0.07454 0.08266 0.09062 0.09612 0.12769 Eigenvalues --- 0.15713 0.15883 0.15912 0.15998 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16013 Eigenvalues --- 0.16040 0.16131 0.16745 0.17602 0.17904 Eigenvalues --- 0.19244 0.20072 0.21215 0.22041 0.22334 Eigenvalues --- 0.22965 0.23122 0.23549 0.23612 0.23803 Eigenvalues --- 0.24143 0.24642 0.24963 0.24991 0.25025 Eigenvalues --- 0.25183 0.25519 0.25872 0.26893 0.27244 Eigenvalues --- 0.28471 0.29229 0.29643 0.30511 0.30954 Eigenvalues --- 0.32718 0.33846 0.34469 0.34615 0.34737 Eigenvalues --- 0.34899 0.34969 0.35067 0.35421 0.35485 Eigenvalues --- 0.35533 0.35571 0.35597 0.35649 0.35683 Eigenvalues --- 0.35928 0.36030 0.36091 0.36482 0.38861 Eigenvalues --- 0.39157 0.40167 0.41837 0.42633 0.42845 Eigenvalues --- 0.43421 0.44360 0.46103 0.46366 0.46918 Eigenvalues --- 0.47119 0.47294 0.47319 0.47924 0.48435 Eigenvalues --- 0.48640 0.49187 0.50090 0.51904 0.52442 Eigenvalues --- 0.53153 0.54127 0.55793 0.59453 0.62338 Eigenvalues --- 0.66543 1.16282 1.36003 Eigenvalue 1 is 8.84D-05 Eigenvector: D76 D75 D74 D73 D13 1 -0.48214 -0.48034 -0.45822 -0.45641 -0.10163 D18 D17 D12 D19 D55 1 0.08883 0.08819 -0.08631 0.08574 0.08228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.24296178D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12470 0.87530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 0.00000 2.61050 R15 2.18624 0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 -0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 0.00000 -0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 0.00000 2.04808 R42 2.04627 0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 -0.00000 0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 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Maximum Force 0.000001 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=-8.985392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972943 7.928215 6.664838 2 9 0 -2.016161 10.804510 2.820269 3 9 0 2.344736 9.414237 -0.075977 4 8 0 1.087826 8.427471 4.442852 5 7 0 1.127859 11.183922 5.098876 6 7 0 2.113229 10.903752 5.981234 7 7 0 2.743702 12.571479 4.596199 8 7 0 -0.486054 7.382796 6.488523 9 7 0 3.760037 4.253310 12.002148 10 6 0 3.054924 11.759025 5.639459 11 6 0 1.526703 12.177242 4.283541 12 6 0 -0.105715 10.428691 5.104397 13 6 0 -0.056825 9.192875 4.166629 14 6 0 -1.345885 8.330521 4.365780 15 6 0 -1.351012 7.105467 3.440794 16 6 0 -1.469451 7.876118 5.796969 17 6 0 -2.189794 7.236973 8.030575 18 6 0 -0.870082 7.019978 7.764925 19 6 0 2.981399 4.724900 11.288176 20 6 0 0.124260 6.439271 8.684711 21 6 0 -0.111577 6.383548 10.062087 22 6 0 0.818887 5.820942 10.917631 23 6 0 2.013441 5.307986 10.404197 24 6 0 2.263991 5.367312 9.031241 25 6 0 1.324883 5.929102 8.183000 26 6 0 0.055934 9.654896 2.717219 27 6 0 1.166446 9.314380 1.949501 28 6 0 1.262916 9.758383 0.642233 29 6 0 0.289384 10.541635 0.048763 30 6 0 -0.823596 10.889372 0.803619 31 6 0 -0.916902 10.443658 2.108419 32 1 0 3.998565 11.804293 6.164316 33 1 0 0.904298 12.576078 3.495509 34 1 0 0.953508 8.014719 5.316068 35 1 0 -2.208347 8.957927 4.130496 36 1 0 -2.739656 7.013079 8.931720 37 1 0 -1.023490 6.799318 10.475489 38 1 0 0.630552 5.783551 11.984231 39 1 0 3.191713 4.971144 8.635002 40 1 0 1.514451 5.971034 7.117709 41 1 0 1.950171 8.707157 2.381135 42 1 0 0.405462 10.868381 -0.977349 43 1 0 -1.620077 11.499983 0.395490 44 1 0 -0.926502 11.086837 4.818667 45 1 0 -0.258434 10.105045 6.133488 46 1 0 -0.459430 6.501164 3.614693 47 1 0 -2.233418 6.489515 3.626989 48 1 0 -1.363285 7.411818 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895837 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655784 4.232946 4.793051 0.000000 5 N 5.465203 3.901393 5.602827 2.833724 0.000000 6 N 5.932140 5.201289 6.241959 3.090314 1.352037 7 N 7.649784 5.378885 5.653015 4.465226 2.188366 8 N 2.552095 5.244563 7.431876 2.784459 4.357108 9 N 9.344776 12.672395 13.210577 9.039208 10.130001 10 C 7.215378 5.880037 6.218409 4.049765 2.082439 11 C 6.631111 4.071541 5.225779 3.778727 1.345561 12 C 4.111977 3.001380 5.819802 2.422203 1.446413 13 C 4.042791 2.872116 4.880184 1.404411 2.497364 14 C 2.845143 2.993075 5.875740 2.436860 3.846912 15 C 3.701626 3.809251 5.599701 2.949533 5.052507 16 C 1.736779 4.211307 7.169750 2.945724 4.263205 17 C 1.719412 6.317021 9.540368 5.003183 5.931281 18 C 2.541085 6.331335 8.806092 4.104949 5.332730 19 C 8.190890 11.560394 12.310125 8.009563 9.135754 20 C 3.986165 7.617637 9.514756 4.782757 6.031346 21 C 4.702629 8.695762 10.862729 6.098524 7.015216 22 C 6.074934 9.921730 11.666165 6.984919 7.919276 23 C 6.761097 10.196344 11.260776 6.791581 7.966009 24 C 6.291548 9.298333 9.966219 5.639260 7.112471 25 C 4.977207 7.980669 9.022027 4.504082 6.096210 26 C 5.266804 2.371879 3.619182 2.355671 3.026423 27 C 6.425761 3.620458 2.345400 2.647563 3.662681 28 C 7.587080 4.073152 1.343353 4.030718 4.681032 29 C 7.825931 3.614677 2.347564 4.941176 5.159381 30 C 6.909561 2.344417 3.603893 4.791504 4.726962 31 C 5.596045 1.358424 4.058273 3.678795 3.697550 32 H 7.992273 6.954074 6.883950 4.778992 3.124256 33 H 6.832297 3.481880 4.982732 4.259353 2.135149 34 H 4.152551 4.778167 5.741804 0.975147 3.181418 35 H 2.840388 2.272333 6.215561 3.353164 4.125903 36 H 2.455739 7.228294 10.618626 6.066306 6.858885 37 H 4.426719 8.696514 11.380518 6.595548 7.263679 38 H 6.773530 10.779301 12.710976 8.004487 8.764670 39 H 7.115392 9.744806 9.815273 5.826376 7.440584 40 H 4.916539 7.368561 8.018362 3.656630 5.603511 41 H 6.572208 4.508162 2.587091 2.252230 3.767847 42 H 8.857834 4.504470 2.586076 5.983498 6.127147 43 H 7.341151 2.553452 4.504704 5.757969 5.456453 44 H 4.192036 2.293613 6.120141 3.357229 2.075655 45 H 3.519870 3.815269 6.768394 2.735859 2.038678 46 H 4.202096 4.644708 5.474521 2.605861 5.162413 47 H 3.441698 4.395131 6.574606 3.930899 5.958363 48 H 4.593708 3.481200 4.884396 3.352523 5.268180 6 7 8 9 10 6 N 0.000000 7 N 2.257682 0.000000 8 N 4.405763 6.398019 0.000000 9 N 9.120953 11.183602 7.630402 0.000000 10 C 1.317228 1.358431 5.693049 9.864925 0.000000 11 C 2.201806 1.316915 5.647995 11.285096 2.085397 12 C 2.432743 3.601248 3.367185 10.032863 3.470694 13 C 3.305907 4.409359 2.975200 10.018139 4.293872 14 C 4.603985 5.896061 2.478614 10.050284 5.722238 15 C 5.734263 6.926682 3.180207 10.370844 6.775101 16 C 4.694264 6.421753 1.299494 8.886875 5.964204 17 C 6.013408 8.036870 2.302590 7.750879 7.326217 18 C 5.212043 7.342984 1.381418 6.859046 6.510133 19 C 8.191189 10.315418 6.490324 1.156906 9.021769 20 C 5.585372 7.821853 2.466975 5.385415 6.794272 21 C 6.483469 8.736077 3.729490 4.826090 7.647360 22 C 7.202660 9.446437 4.874347 3.504856 8.253471 23 C 7.133383 9.328690 5.087712 2.591600 8.087231 24 C 6.322772 8.473473 4.253274 3.507912 7.278994 25 C 5.496946 7.681104 2.874713 4.829508 6.591710 26 C 4.055354 4.388749 4.436093 11.362545 4.686234 27 C 4.435918 4.483463 5.202354 11.549756 4.812320 28 C 5.526285 5.073468 6.548390 12.868144 5.673282 29 C 6.217053 5.551857 7.214574 13.945318 6.355009 30 C 5.952549 5.471632 6.687910 13.800510 6.259757 31 C 4.938834 4.910875 5.360953 12.572990 5.474837 32 H 2.097376 2.149941 6.306072 9.547488 1.080732 33 H 3.230636 2.143582 6.153161 12.238735 3.144724 34 H 3.183381 4.948441 1.961202 8.168750 4.305852 35 H 5.087974 6.147961 3.317773 10.941569 6.150214 36 H 6.884272 8.930833 3.344343 7.699992 8.181695 37 H 6.847169 9.059560 4.065118 5.629830 8.038615 38 H 8.028124 10.253019 5.831570 3.483624 9.046546 39 H 6.587978 8.618453 4.893813 3.489406 7.420735 40 H 5.097236 7.171816 2.528036 5.643668 6.169207 41 H 4.220465 4.524288 4.955780 10.755290 4.599027 42 H 7.165165 6.279518 8.287542 14.949237 7.182970 43 H 6.744894 6.151148 7.440583 14.702871 7.030074 44 H 3.259608 3.965356 4.086849 10.966456 4.120350 45 H 2.507169 4.178442 2.754723 9.210433 3.736048 46 H 5.621555 6.933407 3.006141 9.654334 6.640442 47 H 6.627315 7.918420 3.469814 10.538758 7.732033 48 H 6.095220 6.952798 4.188047 11.338037 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380485 1.552108 0.000000 14 C 4.801644 2.546741 1.563646 0.000000 15 C 5.891890 3.919458 2.561060 1.535051 0.000000 16 C 5.455921 2.975745 2.527324 1.506669 2.481832 17 C 7.229030 4.805514 4.827545 3.916472 4.667648 18 C 6.667982 4.391126 4.281425 3.673975 4.351633 19 C 10.330463 8.961173 8.939241 8.924430 9.274605 20 C 7.366238 5.365353 5.294166 4.938756 5.488070 21 C 8.345205 6.398586 6.530830 6.145090 6.774872 22 C 9.214918 7.475288 7.596897 7.342409 7.890599 23 C 9.213361 7.668136 7.634501 7.542099 7.939739 24 C 8.334231 6.830313 6.609506 6.601389 6.880591 25 C 7.367888 5.636552 5.356545 5.241277 5.570707 26 C 3.313421 2.514659 1.525440 2.537088 3.000440 27 C 3.711267 3.579588 2.535116 3.621904 3.666176 28 C 4.379450 4.715227 3.805638 4.765442 4.658597 29 C 4.705264 5.072307 4.346935 5.118571 5.099415 30 C 4.392308 4.384549 3.843940 4.416956 4.642284 31 C 3.702388 3.103890 2.557425 3.121707 3.620386 32 H 3.128339 4.456549 5.220770 6.623063 7.623287 33 H 1.080487 2.867040 3.580534 4.883180 5.917516 34 H 4.326808 2.644621 1.931330 2.507984 3.107121 35 H 4.933357 2.744574 2.164613 1.092171 2.154604 36 H 8.153280 5.766494 5.886866 4.952379 5.664551 37 H 8.588701 6.547006 6.816544 6.306906 7.048967 38 H 10.049030 8.333759 8.556336 8.272494 8.869294 39 H 8.581103 7.288554 6.952868 7.078239 7.222983 40 H 6.822732 5.152578 4.643063 4.617554 4.797657 41 H 3.979945 3.821845 2.729825 3.865832 3.819175 42 H 5.535997 6.119009 5.429691 6.169034 6.063391 43 H 5.047558 5.061103 4.689135 5.087620 5.353321 44 H 2.737437 1.090178 2.183709 2.824582 4.234388 45 H 3.301972 1.089541 2.177438 2.730618 4.176337 46 H 6.050616 4.215424 2.777055 2.167137 1.091028 47 H 6.849804 4.714548 3.512396 2.173208 1.092111 48 H 5.885033 4.246417 2.832499 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718350 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932866 3.762616 2.453798 2.418187 25 C 4.158404 3.753228 2.486497 3.719713 1.397671 26 C 3.869846 6.254710 5.768850 10.311378 6.779076 27 C 4.880528 7.249788 6.575019 10.562586 7.396990 28 C 6.130257 8.536177 7.923464 11.900640 8.774651 29 C 6.575740 8.987572 8.560700 12.938538 9.562231 30 C 5.867740 8.211907 7.964556 12.743808 9.100189 31 C 4.528021 6.853833 6.612098 11.496473 7.769605 32 H 6.742751 7.914488 7.011086 8.798089 7.081391 33 H 5.746392 7.658085 7.228179 11.255265 8.074446 34 H 2.474107 4.225374 3.211213 7.113461 3.810177 35 H 2.119766 4.262938 4.330782 9.802263 5.703118 36 H 3.490691 1.079139 2.203808 6.596903 2.931260 37 H 4.821508 2.743978 2.723855 4.582882 2.157279 38 H 6.860836 5.069338 4.645772 2.670527 3.401931 39 H 6.182213 5.870258 4.631731 2.672863 3.401049 40 H 3.778541 4.019621 2.684244 4.593211 2.146479 41 H 4.904320 7.156600 6.307582 9.811074 6.943510 42 H 7.639393 10.053118 9.636626 13.957826 10.632568 43 H 6.506232 8.763125 8.656876 13.628130 9.867355 44 H 3.400086 5.170466 5.022247 9.879296 6.135982 45 H 2.558890 3.943973 3.543068 8.124856 4.482532 46 H 2.770013 4.799541 4.202645 8.595160 5.103882 47 H 2.686099 4.466785 4.388917 9.434086 5.580477 48 H 3.436651 5.700045 5.408252 10.257260 6.537446 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783152 2.406992 1.384573 0.000000 26 C 8.042193 9.084496 9.045280 7.945173 6.735469 27 C 8.719929 9.630798 9.394172 8.181381 7.095190 28 C 10.100118 11.012920 10.754778 9.521508 8.457565 29 C 10.849753 11.861603 11.730237 10.552612 9.408164 30 C 10.321272 11.431535 11.461751 10.378830 9.147432 31 C 8.966264 10.098748 10.187344 9.154936 7.893502 32 H 7.840303 8.276766 8.007453 7.256909 6.763248 33 H 9.082917 10.036287 10.088871 9.190180 8.144431 34 H 5.130285 6.017333 5.859942 4.746435 3.564691 35 H 6.797620 8.066599 8.396718 7.543979 6.170923 36 H 2.929307 4.245970 5.259987 5.268296 4.272713 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285348 9.081950 8.713661 7.448285 6.462988 42 H 11.926869 12.928191 12.768836 11.570988 10.447671 43 H 11.040678 12.203094 12.317365 11.281482 10.017626 44 H 7.090732 8.244599 8.557834 7.787040 6.556654 45 H 5.413409 6.511696 6.812645 6.099649 4.913847 46 H 6.457843 7.445113 7.323669 6.167791 4.937658 47 H 6.776720 7.932025 8.084700 7.119830 5.807996 48 H 7.837833 8.941694 8.944268 7.835623 6.553108 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660983 5.655548 6.493298 7.263079 7.268245 33 H 3.139867 3.619052 4.026065 4.049338 3.616195 34 H 3.201536 3.615001 4.998082 5.879700 5.637723 35 H 2.758638 4.033984 4.985817 5.040570 4.088536 36 H 7.308526 8.324963 9.605877 10.026601 9.206681 37 H 8.337280 9.154989 10.520297 11.155501 10.503027 38 H 10.059573 10.651279 12.034953 12.853450 12.376997 39 H 8.172564 8.225650 9.514319 10.638486 10.605597 40 H 5.921353 6.165179 7.505935 8.506538 8.338120 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899075 4.952536 4.021218 45 H 3.460109 4.490120 5.708639 6.124917 5.416833 46 H 3.319199 3.651099 4.734075 5.440771 5.224091 47 H 4.011041 4.727886 5.640799 5.965561 5.414588 48 H 2.674020 3.196310 3.933213 4.245560 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516398 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934853 4.911502 0.000000 35 H 2.822060 7.124884 4.814850 3.506073 0.000000 36 H 7.851672 8.718823 8.589398 5.264569 5.207348 37 H 9.126908 8.298013 9.263231 5.657327 6.806057 38 H 11.029184 9.025755 10.875282 7.038950 8.934045 39 H 9.456502 7.310760 9.459475 5.028741 8.083666 40 H 7.142047 6.411450 7.557726 2.781585 5.630647 41 H 3.363022 5.301002 4.159835 3.175947 4.518453 42 H 3.383933 8.049205 4.813682 6.931871 6.047472 43 H 2.131760 8.058603 4.140117 6.556103 4.556137 44 H 2.785537 5.155754 2.705627 3.635898 2.578558 45 H 4.092606 4.583714 3.796957 2.550773 3.021591 46 H 4.245163 7.382241 6.227242 2.679910 3.059485 47 H 4.435597 8.574527 6.849000 3.916086 2.519367 48 H 3.077754 7.890656 5.746823 3.777899 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318220 0.000000 38 H 4.710400 2.458443 0.000000 39 H 6.280023 4.949500 4.293819 0.000000 40 H 4.740667 4.289742 4.949694 2.472887 0.000000 41 H 8.232530 8.831822 10.124639 7.389863 5.487381 42 H 11.088047 12.237920 13.925111 11.616277 9.525955 43 H 9.708398 11.138157 13.116472 11.561514 9.251095 44 H 6.066320 7.098723 9.049562 8.302157 6.116803 45 H 4.852506 5.510546 7.327810 6.672183 4.604547 46 H 5.807949 6.890399 8.470667 6.393381 4.055659 47 H 5.354491 6.961456 8.862517 7.537752 5.147861 48 H 6.693426 8.112303 9.930212 8.103177 5.716252 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951106 4.496246 0.000000 45 H 4.572983 7.182440 6.060078 1.771719 0.000000 46 H 3.492027 6.395895 6.057934 4.764043 4.401442 47 H 4.896173 6.880268 5.993627 4.925799 4.822360 48 H 3.557674 5.141866 4.557522 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210396133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000031 -0.000004 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2733. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2868 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2733. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3632 727. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 0.000000009 -0.000000617 -0.000000620 2 9 0.000000035 -0.000000062 -0.000000131 3 9 0.000000562 0.000000893 0.000000503 4 8 -0.000000102 0.000000272 0.000000010 5 7 0.000000122 -0.000000296 0.000000506 6 7 -0.000000801 0.000000271 0.000000445 7 7 -0.000000555 0.000000590 0.000000792 8 7 0.000000196 -0.000000366 0.000000036 9 7 -0.000000272 -0.000000229 0.000000204 10 6 -0.000000656 0.000000191 0.000000573 11 6 -0.000000107 0.000000617 0.000000516 12 6 -0.000000294 0.000000179 0.000000416 13 6 0.000000468 -0.000000008 -0.000000090 14 6 0.000000042 -0.000000296 -0.000000301 15 6 0.000000729 -0.000000092 -0.000000460 16 6 -0.000000116 -0.000000043 -0.000000446 17 6 -0.000000143 -0.000000680 -0.000000419 18 6 -0.000000130 -0.000000340 -0.000000443 19 6 -0.000000522 -0.000000062 -0.000000151 20 6 -0.000000166 -0.000000378 -0.000000246 21 6 -0.000000389 -0.000000450 -0.000000356 22 6 -0.000000292 -0.000000553 -0.000000141 23 6 -0.000000275 -0.000000262 -0.000000106 24 6 -0.000000009 -0.000000120 0.000000115 25 6 -0.000000208 -0.000000111 -0.000000035 26 6 0.000000251 0.000000227 0.000000067 27 6 0.000000265 0.000000554 0.000000242 28 6 0.000000870 0.000000497 0.000000049 29 6 0.000000422 0.000000554 0.000000331 30 6 0.000000311 0.000000325 -0.000000003 31 6 0.000000297 0.000000099 0.000000058 32 1 -0.000000610 0.000000437 0.000000872 33 1 -0.000000346 0.000000191 0.000000428 34 1 0.000000008 0.000000144 0.000000078 35 1 0.000000198 -0.000000264 -0.000000365 36 1 -0.000000309 -0.000000822 -0.000000611 37 1 -0.000000538 -0.000000683 -0.000000425 38 1 -0.000000577 -0.000000617 -0.000000271 39 1 -0.000000038 0.000000121 0.000000114 40 1 0.000000071 0.000000023 -0.000000091 41 1 0.000000462 0.000000499 0.000000257 42 1 0.000000656 0.000000649 0.000000200 43 1 0.000000377 0.000000220 -0.000000026 44 1 -0.000000217 -0.000000109 0.000000066 45 1 -0.000000293 -0.000000108 0.000000072 46 1 0.000000497 0.000000067 -0.000000339 47 1 0.000000506 -0.000000169 -0.000000570 48 1 0.000000610 0.000000118 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000893 RMS 0.000000386 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 0.000000071 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 45 DE= 1.27D-11 DEPred=-8.99D-11 R=-1.42D-01 Trust test=-1.42D-01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00091 0.00284 0.00305 0.00409 0.00684 Eigenvalues --- 0.00941 0.01021 0.01253 0.01449 0.01648 Eigenvalues --- 0.01822 0.01930 0.02001 0.02121 0.02131 Eigenvalues --- 0.02175 0.02180 0.02195 0.02220 0.02225 Eigenvalues --- 0.02232 0.02239 0.02241 0.02249 0.02264 Eigenvalues --- 0.02277 0.02285 0.02300 0.02304 0.02342 Eigenvalues --- 0.02510 0.02548 0.02564 0.03201 0.03465 Eigenvalues --- 0.03872 0.04754 0.04928 0.05057 0.05336 Eigenvalues --- 0.05584 0.05645 0.05987 0.06304 0.06553 Eigenvalues --- 0.07302 0.08246 0.08500 0.09435 0.12283 Eigenvalues --- 0.14495 0.15712 0.15886 0.15974 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16013 Eigenvalues --- 0.16036 0.16064 0.16644 0.16825 0.17566 Eigenvalues --- 0.18497 0.19522 0.20904 0.21201 0.22033 Eigenvalues --- 0.22400 0.23045 0.23207 0.23562 0.23717 Eigenvalues --- 0.23996 0.24651 0.24766 0.24983 0.24989 Eigenvalues --- 0.25076 0.25199 0.25824 0.26047 0.26151 Eigenvalues --- 0.27905 0.28933 0.29553 0.30101 0.30947 Eigenvalues --- 0.32321 0.33008 0.34080 0.34365 0.34602 Eigenvalues --- 0.34735 0.34869 0.34963 0.35062 0.35457 Eigenvalues --- 0.35525 0.35535 0.35570 0.35593 0.35664 Eigenvalues --- 0.35804 0.35887 0.36073 0.36201 0.36568 Eigenvalues --- 0.39114 0.39498 0.40473 0.42234 0.42816 Eigenvalues --- 0.43427 0.44253 0.45106 0.46106 0.46854 Eigenvalues --- 0.47114 0.47249 0.47337 0.47585 0.48232 Eigenvalues --- 0.48473 0.48842 0.49937 0.52082 0.52245 Eigenvalues --- 0.53080 0.53977 0.55432 0.59067 0.62307 Eigenvalues --- 0.65702 0.85125 1.30083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.20997653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.79745 0.20255 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 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-0.00000 3.13918 D97 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D98 -3.13546 0.00000 -0.00000 -0.00000 -0.00000 -3.13546 D99 3.13864 0.00000 -0.00000 0.00000 0.00000 3.13864 D100 0.00360 -0.00000 -0.00000 0.00000 0.00000 0.00360 D101 -3.12467 0.00000 0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 0.00000 0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 -0.00000 -0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 -0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00031 D109 -3.14082 -0.00000 -0.00000 0.00000 0.00000 -3.14082 D110 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 -0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 -0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D116 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 -0.00000 0.00000 0.00000 0.00144 D121 3.13850 -0.00000 -0.00000 0.00000 0.00000 3.13851 D122 0.00029 -0.00000 -0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 -0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 -0.00000 0.00000 0.00000 3.14105 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 0.000012 0.000004 NO Predicted change in Energy=-1.783997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972953 7.928196 6.664833 2 9 0 -2.016163 10.804517 2.820265 3 9 0 2.344736 9.414232 -0.075973 4 8 0 1.087819 8.427468 4.442850 5 7 0 1.127865 11.183914 5.098878 6 7 0 2.113232 10.903740 5.981237 7 7 0 2.743714 12.571464 4.596204 8 7 0 -0.486057 7.382801 6.488522 9 7 0 3.760048 4.253336 12.002150 10 6 0 3.054931 11.759008 5.639464 11 6 0 1.526714 12.177233 4.283544 12 6 0 -0.105714 10.428691 5.104400 13 6 0 -0.056830 9.192875 4.166630 14 6 0 -1.345892 8.330525 4.365781 15 6 0 -1.351024 7.105473 3.440792 16 6 0 -1.469457 7.876119 5.796968 17 6 0 -2.189800 7.236954 8.030569 18 6 0 -0.870084 7.019973 7.764921 19 6 0 2.981408 4.724920 11.288176 20 6 0 0.124260 6.439271 8.684709 21 6 0 -0.111580 6.383543 10.062085 22 6 0 0.818886 5.820942 10.917629 23 6 0 2.013446 5.307999 10.404196 24 6 0 2.264000 5.367331 9.031241 25 6 0 1.324890 5.929115 8.183000 26 6 0 0.055930 9.654897 2.717219 27 6 0 1.166443 9.314379 1.949504 28 6 0 1.262916 9.758381 0.642235 29 6 0 0.289387 10.541636 0.048763 30 6 0 -0.823593 10.889376 0.803618 31 6 0 -0.916902 10.443663 2.108417 32 1 0 3.998572 11.804271 6.164321 33 1 0 0.904312 12.576071 3.495512 34 1 0 0.953500 8.014715 5.316065 35 1 0 -2.208353 8.957933 4.130501 36 1 0 -2.739663 7.013051 8.931711 37 1 0 -1.023498 6.799304 10.475485 38 1 0 0.630549 5.783546 11.984229 39 1 0 3.191727 4.971174 8.635004 40 1 0 1.514460 5.971052 7.117709 41 1 0 1.950165 8.707154 2.381139 42 1 0 0.405468 10.868381 -0.977349 43 1 0 -1.620071 11.499990 0.395488 44 1 0 -0.926498 11.086841 4.818674 45 1 0 -0.258433 10.105042 6.133490 46 1 0 -0.459442 6.501168 3.614686 47 1 0 -2.233430 6.489521 3.626988 48 1 0 -1.363301 7.411826 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895853 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655787 4.232948 4.793047 0.000000 5 N 5.465219 3.901401 5.602823 2.833720 0.000000 6 N 5.932153 5.201297 6.241957 3.090313 1.352036 7 N 7.649801 5.378893 5.653011 4.465223 2.188366 8 N 2.552096 5.244566 7.431870 2.784455 4.357099 9 N 9.344776 12.672395 13.210564 9.039204 10.129978 10 C 7.215393 5.880045 6.218405 4.049762 2.082439 11 C 6.631128 4.071549 5.225775 3.778723 1.345561 12 C 4.111993 3.001389 5.819802 2.422202 1.446413 13 C 4.042797 2.872120 4.880184 1.404410 2.497363 14 C 2.845143 2.993079 5.875741 2.436860 3.846913 15 C 3.701617 3.809251 5.599701 2.949534 5.052507 16 C 1.736779 4.211314 7.169749 2.945723 4.263205 17 C 1.719412 6.317034 9.540365 5.003183 5.931290 18 C 2.541086 6.331342 8.806087 4.104947 5.332728 19 C 8.190890 11.560395 12.310112 8.009558 9.135733 20 C 3.986165 7.617642 9.514748 4.782754 6.031338 21 C 4.702629 8.695769 10.862724 6.098523 7.015212 22 C 6.074935 9.921735 11.666158 6.984917 7.919268 23 C 6.761097 10.196346 11.260765 6.791577 7.965992 24 C 6.291549 9.298334 9.966206 5.639253 7.112448 25 C 4.977208 7.980671 9.022015 4.504075 6.096190 26 C 5.266810 2.371880 3.619182 2.355670 3.026423 27 C 6.425763 3.620458 2.345400 2.647559 3.662678 28 C 7.587085 4.073153 1.343353 4.030715 4.681031 29 C 7.825938 3.614677 2.347565 4.941174 5.159382 30 C 6.909572 2.344416 3.603893 4.791503 4.726965 31 C 5.596056 1.358424 4.058273 3.678794 3.697554 32 H 7.992285 6.954082 6.883947 4.778990 3.124255 33 H 6.832315 3.481887 4.982725 4.259347 2.135149 34 H 4.152552 4.778170 5.741799 0.975147 3.181413 35 H 2.840390 2.272340 6.215565 3.353164 4.125906 36 H 2.455738 7.228309 10.618623 6.066306 6.858898 37 H 4.426719 8.696523 11.380515 6.595549 7.263682 38 H 6.773530 10.779307 12.710970 8.004487 8.764664 39 H 7.115394 9.744804 9.815257 5.826367 7.440554 40 H 4.916541 7.368562 8.018348 3.656620 5.603486 41 H 6.572206 4.508162 2.587092 2.252225 3.767840 42 H 8.857841 4.504469 2.586076 5.983495 6.127149 43 H 7.341164 2.553451 4.504704 5.757968 5.456458 44 H 4.192055 2.293625 6.120144 3.357228 2.075655 45 H 3.519887 3.815277 6.768393 2.735857 2.038678 46 H 4.202088 4.644707 5.474515 2.605860 5.162410 47 H 3.441683 4.395134 6.574607 3.930899 5.958363 48 H 4.593700 3.481197 4.884400 3.352527 5.268181 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405752 6.398009 0.000000 9 N 9.120925 11.183570 7.630403 0.000000 10 C 1.317228 1.358430 5.693038 9.864891 0.000000 11 C 2.201806 1.316915 5.647987 11.285070 2.085397 12 C 2.432743 3.601247 3.367179 10.032850 3.470694 13 C 3.305908 4.409359 2.975196 10.018133 4.293872 14 C 4.603985 5.896062 2.478614 10.050285 5.722239 15 C 5.734263 6.926682 3.180211 10.370853 6.775101 16 C 4.694263 6.421753 1.299494 8.886875 5.964204 17 C 6.013415 8.036879 2.302590 7.750879 7.326224 18 C 5.212039 7.342981 1.381418 6.859046 6.510128 19 C 8.191163 10.315389 6.490325 1.156906 9.021738 20 C 5.585360 7.821842 2.466976 5.385414 6.794259 21 C 6.483462 8.736071 3.729490 4.826089 7.647352 22 C 7.202648 9.446425 4.874348 3.504855 8.253458 23 C 7.133361 9.328665 5.087713 2.591600 8.087205 24 C 6.322744 8.473442 4.253276 3.507911 7.278960 25 C 5.496921 7.681079 2.874715 4.829507 6.591682 26 C 4.055356 4.388750 4.436090 11.362539 4.686235 27 C 4.435917 4.483460 5.202349 11.549746 4.812318 28 C 5.526285 5.073467 6.548386 12.868133 5.673281 29 C 6.217055 5.551859 7.214572 13.945309 6.355011 30 C 5.952553 5.471636 6.687910 13.800504 6.259762 31 C 4.938838 4.910879 5.360954 12.572985 5.474841 32 H 2.097375 2.149942 6.306060 9.547447 1.080732 33 H 3.230636 2.143582 6.153153 12.238711 3.144724 34 H 3.183379 4.948437 1.961197 8.168747 4.305848 35 H 5.087975 6.147964 3.317772 10.941568 6.150216 36 H 6.884283 8.930846 3.344343 7.699991 8.181707 37 H 6.847170 9.059563 4.065118 5.629829 8.038617 38 H 8.028116 10.253010 5.831570 3.483623 9.046536 39 H 6.587942 8.618413 4.893815 3.489406 7.420692 40 H 5.097206 7.171785 2.528038 5.643667 6.169173 41 H 4.220461 4.524282 4.955772 10.755278 4.599022 42 H 7.165168 6.279520 8.287539 14.949228 7.182972 43 H 6.744899 6.151154 7.440584 14.702866 7.030080 44 H 3.259607 3.965357 4.086844 10.966441 4.120350 45 H 2.507168 4.178442 2.754715 9.210419 3.736047 46 H 5.621553 6.933404 3.006148 9.654346 6.640439 47 H 6.627314 7.918420 3.469818 10.538768 7.732032 48 H 6.095223 6.952800 4.188051 11.338047 6.996798 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380484 1.552109 0.000000 14 C 4.801645 2.546743 1.563647 0.000000 15 C 5.891890 3.919460 2.561060 1.535052 0.000000 16 C 5.455921 2.975747 2.527324 1.506669 2.481832 17 C 7.229041 4.805524 4.827547 3.916471 4.667642 18 C 6.667980 4.391126 4.281424 3.673975 4.351633 19 C 10.330439 8.961161 8.939236 8.924431 9.274613 20 C 7.366229 5.365348 5.294163 4.938757 5.488074 21 C 8.345201 6.398585 6.530829 6.145091 6.774874 22 C 9.214909 7.475284 7.596895 7.342410 7.890604 23 C 9.213342 7.668126 7.634497 7.542100 7.939747 24 C 8.334206 6.830299 6.609500 6.601391 6.880601 25 C 7.367868 5.636540 5.356539 5.241279 5.570716 26 C 3.313420 2.514660 1.525441 2.537089 3.000441 27 C 3.711263 3.579587 2.535115 3.621904 3.666176 28 C 4.379447 4.715228 3.805639 4.765443 4.658597 29 C 4.705265 5.072310 4.346935 5.118573 5.099414 30 C 4.392311 4.384553 3.843942 4.416958 4.642283 31 C 3.702391 3.103895 2.557427 3.121710 3.620386 32 H 3.128340 4.456548 5.220771 6.623063 7.623287 33 H 1.080486 2.867040 3.580532 4.883181 5.917515 34 H 4.326804 2.644619 1.931328 2.507983 3.107121 35 H 4.933360 2.744576 2.164614 1.092171 2.154605 36 H 8.153295 5.766506 5.886869 4.952379 5.664544 37 H 8.588705 6.547009 6.816545 6.306906 7.048966 38 H 10.049024 8.333756 8.556335 8.272494 8.869297 39 H 8.581070 7.288537 6.952860 7.078241 7.222996 40 H 6.822707 5.152564 4.643056 4.617557 4.797669 41 H 3.979938 3.821842 2.729823 3.865830 3.819175 42 H 5.535998 6.119011 5.429691 6.169036 6.063390 43 H 5.047563 5.061108 4.689137 5.087623 5.353320 44 H 2.737438 1.090178 2.183710 2.824586 4.234392 45 H 3.301973 1.089540 2.177437 2.730618 4.176338 46 H 6.050612 4.215425 2.777054 2.167137 1.091028 47 H 6.849804 4.714550 3.512396 2.173208 1.092110 48 H 5.885035 4.246420 2.832501 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432364 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718350 3.028921 2.501466 3.717647 1.398532 22 C 5.973394 4.403680 3.772249 2.452563 2.418837 23 C 6.320791 5.198293 4.267479 1.434695 2.793822 24 C 5.540148 4.932867 3.762616 2.453797 2.418188 25 C 4.158406 3.753228 2.486498 3.719712 1.397671 26 C 3.869847 6.254713 5.768849 10.311372 6.779074 27 C 4.880527 7.249787 6.575015 10.562577 7.396984 28 C 6.130257 8.536177 7.923461 11.900630 8.774646 29 C 6.575741 8.987575 8.560700 12.938530 9.562228 30 C 5.867743 8.211914 7.964558 12.743803 9.100189 31 C 4.528025 6.853840 6.612101 11.496470 7.769606 32 H 6.742749 7.914493 7.011080 8.798052 7.081374 33 H 5.746393 7.658097 7.228179 11.255244 8.074439 34 H 2.474105 4.225373 3.211210 7.113457 3.810174 35 H 2.119765 4.262938 4.330781 9.802262 5.703118 36 H 3.490691 1.079139 2.203808 6.596902 2.931260 37 H 4.821507 2.743978 2.723855 4.582882 2.157279 38 H 6.860836 5.069338 4.645773 2.670527 3.401931 39 H 6.182215 5.870258 4.631732 2.672863 3.401050 40 H 3.778544 4.019622 2.684245 4.593210 2.146479 41 H 4.904317 7.156595 6.307574 9.811063 6.943501 42 H 7.639394 10.053121 9.636626 13.957817 10.632565 43 H 6.506237 8.763134 8.656880 13.628126 9.867357 44 H 3.400089 5.170477 5.022248 9.879282 6.135978 45 H 2.558891 3.943984 3.543068 8.124842 4.482526 46 H 2.770014 4.799536 4.202647 8.595171 5.103888 47 H 2.686098 4.466775 4.388916 9.434095 5.580480 48 H 3.436651 5.700040 5.408252 10.257269 6.537450 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397748 0.000000 24 C 2.781853 2.419211 1.396891 0.000000 25 C 2.408508 2.783153 2.406991 1.384574 0.000000 26 C 8.042193 9.084495 9.045275 7.945167 6.735464 27 C 8.719926 9.630793 9.394164 8.181371 7.095181 28 C 10.100116 11.012916 10.754770 9.521498 8.457556 29 C 10.849752 11.861601 11.730231 10.552603 9.408157 30 C 10.321274 11.431535 11.461748 10.378825 9.147429 31 C 8.966267 10.098749 10.187342 9.154932 7.893499 32 H 7.840293 8.276748 8.007422 7.256870 6.763217 33 H 9.082914 10.036279 10.088854 9.190158 8.144413 34 H 5.130285 6.017332 5.859938 4.746429 3.564685 35 H 6.797619 8.066598 8.396717 7.543980 6.170923 36 H 2.929308 4.245970 5.259986 5.268296 4.272712 37 H 1.084136 2.132384 3.384096 3.865752 3.395238 38 H 2.146017 1.083745 2.152917 3.400226 3.866864 39 H 3.865641 3.400421 2.152171 1.083799 2.146402 40 H 3.388732 3.865973 3.389635 2.141937 1.082839 41 H 8.285341 9.081942 8.713650 7.448273 6.462976 42 H 11.926868 12.928188 12.768829 11.570979 10.447663 43 H 11.040682 12.203096 12.317363 11.281478 10.017624 44 H 7.090731 8.244593 8.557824 7.787028 6.556644 45 H 5.413407 6.511691 6.812634 6.099634 4.913834 46 H 6.457848 7.445120 7.323679 6.167803 4.937669 47 H 6.776721 7.932028 8.084707 7.119841 5.808006 48 H 7.837836 8.941699 8.944276 7.835633 6.553117 26 27 28 29 30 26 C 0.000000 27 C 1.392328 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392550 2.375050 2.714942 2.388914 1.381980 32 H 5.660984 5.655547 6.493297 7.263081 7.268249 33 H 3.139864 3.619046 4.026060 4.049338 3.616198 34 H 3.201535 3.614997 4.998079 5.879697 5.637722 35 H 2.758641 4.033987 4.985823 5.040576 4.088543 36 H 7.308530 8.324962 9.605878 10.026606 9.206689 37 H 8.337282 9.154988 10.520296 11.155503 10.503031 38 H 10.059573 10.651275 12.034950 12.853448 12.376998 39 H 8.172556 8.225638 9.514306 10.638475 10.605589 40 H 5.921346 6.165168 7.505924 8.506529 8.338114 41 H 2.144597 1.081320 2.145036 3.400513 3.865799 42 H 3.904427 3.400069 2.142514 1.083117 2.163995 43 H 3.406432 3.867366 3.377233 2.164415 1.083419 44 H 2.726122 3.969151 4.899080 4.952542 4.021225 45 H 3.460110 4.490119 5.708639 6.124918 5.416837 46 H 3.319196 3.651094 4.734070 5.440765 5.224087 47 H 4.011042 4.727886 5.640801 5.965562 5.414590 48 H 2.674022 3.196314 3.933217 4.245560 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516403 0.000000 33 H 3.128581 4.158446 0.000000 34 H 4.437025 4.934849 4.911497 0.000000 35 H 2.822067 7.124885 4.814854 3.506071 0.000000 36 H 7.851681 8.718833 8.589413 5.264568 5.207349 37 H 9.126913 8.298013 9.263235 5.657328 6.806055 38 H 11.029186 9.025742 10.875277 7.038950 8.934044 39 H 9.456496 7.310710 9.459446 5.028734 8.083667 40 H 7.142043 6.411412 7.557703 2.781575 5.630649 41 H 3.363022 5.300997 4.159827 3.175941 4.518455 42 H 3.383932 8.049207 4.813682 6.931868 6.047478 43 H 2.131760 8.058609 4.140122 6.556103 4.556144 44 H 2.785545 5.155753 2.705629 3.635897 2.578563 45 H 4.092610 4.583713 3.796958 2.550771 3.021592 46 H 4.245160 7.382238 6.227237 2.679911 3.059485 47 H 4.435599 8.574525 6.849000 3.916084 2.519368 48 H 3.077754 7.890659 5.746823 3.777902 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318221 0.000000 38 H 4.710400 2.458443 0.000000 39 H 6.280023 4.949501 4.293820 0.000000 40 H 4.740667 4.289743 4.949694 2.472886 0.000000 41 H 8.232525 8.831817 10.124633 7.389847 5.487366 42 H 11.088051 12.237922 13.925110 11.616265 9.525946 43 H 9.708410 11.138164 13.116475 11.561508 9.251091 44 H 6.066335 7.098725 9.049558 8.302141 6.116791 45 H 4.852520 5.510549 7.327807 6.672164 4.604531 46 H 5.807942 6.890400 8.470673 6.393396 4.055673 47 H 5.354479 6.961452 8.862519 7.537767 5.147875 48 H 6.693420 8.112303 9.930216 8.103190 5.716264 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951112 4.496255 0.000000 45 H 4.572979 7.182442 6.060083 1.771717 0.000000 46 H 3.492022 6.395889 6.057930 4.764045 4.401442 47 H 4.896172 6.880270 5.993630 4.925803 4.822360 48 H 3.557679 5.141867 4.557520 4.424715 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771328 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308879 0.0724178 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210523815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000013 -0.000005 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3450 1083. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000357 -0.000000571 -0.000000438 2 9 0.000000300 -0.000000180 0.000000084 3 9 0.000000729 0.000000876 0.000000363 4 8 -0.000000004 0.000000008 0.000000058 5 7 -0.000000292 0.000000286 0.000000242 6 7 -0.000000294 0.000000147 0.000000473 7 7 -0.000000559 0.000000411 0.000000618 8 7 -0.000000174 -0.000000264 -0.000000223 9 7 -0.000000640 -0.000000046 -0.000000138 10 6 -0.000000811 0.000000245 0.000000855 11 6 -0.000000001 0.000000443 0.000000850 12 6 -0.000000407 -0.000000604 0.000000094 13 6 0.000000327 0.000000553 -0.000000471 14 6 0.000000396 -0.000000423 -0.000000154 15 6 0.000000847 0.000000161 -0.000000243 16 6 0.000000147 -0.000000525 -0.000000527 17 6 -0.000000417 -0.000000588 -0.000000354 18 6 -0.000000153 -0.000000366 -0.000000374 19 6 0.000000276 -0.000000531 0.000000593 20 6 -0.000000026 -0.000000414 -0.000000020 21 6 -0.000000369 -0.000000495 -0.000000678 22 6 -0.000000184 -0.000000519 -0.000000376 23 6 -0.000000686 -0.000000053 -0.000000195 24 6 -0.000000120 -0.000000084 0.000000084 25 6 -0.000000446 0.000000048 0.000000012 26 6 -0.000000074 0.000000390 0.000000191 27 6 0.000000577 0.000000510 -0.000000020 28 6 0.000000360 0.000000503 0.000000470 29 6 0.000000691 0.000000660 0.000000145 30 6 0.000000476 0.000000231 -0.000000080 31 6 0.000000093 -0.000000018 0.000000343 32 1 -0.000000587 0.000000522 0.000000840 33 1 -0.000000390 0.000000222 0.000000392 34 1 0.000000102 0.000000041 0.000000369 35 1 0.000000103 -0.000000063 -0.000000550 36 1 -0.000000269 -0.000000802 -0.000000565 37 1 -0.000000588 -0.000000640 -0.000000417 38 1 -0.000000530 -0.000000639 -0.000000243 39 1 -0.000000015 0.000000064 0.000000136 40 1 0.000000060 0.000000033 -0.000000219 41 1 0.000000405 0.000000582 0.000000161 42 1 0.000000601 0.000000634 0.000000252 43 1 0.000000342 0.000000202 -0.000000052 44 1 -0.000000412 0.000000119 -0.000000228 45 1 -0.000000183 -0.000000048 0.000000218 46 1 0.000000409 0.000000126 -0.000000372 47 1 0.000000381 -0.000000286 -0.000000559 48 1 0.000000652 0.000000143 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000876 RMS 0.000000411 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 0.000000150 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 46 DE= -1.91D-11 DEPred=-1.78D-12 R= 1.07D+01 Trust test= 1.07D+01 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00115 0.00287 0.00304 0.00500 0.00752 Eigenvalues --- 0.01009 0.01146 0.01429 0.01543 0.01675 Eigenvalues --- 0.01775 0.01850 0.01932 0.02124 0.02130 Eigenvalues --- 0.02177 0.02184 0.02210 0.02221 0.02224 Eigenvalues --- 0.02232 0.02239 0.02241 0.02251 0.02264 Eigenvalues --- 0.02276 0.02295 0.02299 0.02303 0.02340 Eigenvalues --- 0.02501 0.02555 0.02606 0.03224 0.03403 Eigenvalues --- 0.04123 0.04776 0.04869 0.05114 0.05305 Eigenvalues --- 0.05557 0.05649 0.05991 0.06326 0.06605 Eigenvalues --- 0.07184 0.08116 0.08378 0.09532 0.12691 Eigenvalues --- 0.14277 0.15509 0.15899 0.15976 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16014 Eigenvalues --- 0.16033 0.16067 0.16308 0.16845 0.17538 Eigenvalues --- 0.19216 0.19466 0.20513 0.21265 0.22030 Eigenvalues --- 0.22366 0.23024 0.23305 0.23590 0.23759 Eigenvalues --- 0.24076 0.24649 0.24814 0.24970 0.24988 Eigenvalues --- 0.25047 0.25241 0.25861 0.25987 0.26473 Eigenvalues --- 0.27974 0.28925 0.29523 0.30342 0.30977 Eigenvalues --- 0.32673 0.33270 0.33920 0.34343 0.34612 Eigenvalues --- 0.34732 0.34900 0.34979 0.35056 0.35339 Eigenvalues --- 0.35482 0.35533 0.35568 0.35593 0.35659 Eigenvalues --- 0.35789 0.35903 0.36079 0.36255 0.36425 Eigenvalues --- 0.39234 0.39405 0.40513 0.42182 0.42797 Eigenvalues --- 0.43440 0.44279 0.45525 0.46104 0.46864 Eigenvalues --- 0.47092 0.47237 0.47345 0.47697 0.48168 Eigenvalues --- 0.48427 0.48731 0.50040 0.52026 0.52268 Eigenvalues --- 0.53084 0.53895 0.55392 0.59030 0.62209 Eigenvalues --- 0.66206 0.84749 1.29811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.00054314D-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: 0.29922 0.70078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 0.00000 0.00000 2.95486 R22 2.88267 -0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R34 2.64122 -0.00000 -0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 -0.00000 0.00000 1.86977 A3 1.90964 0.00000 -0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 -0.00000 0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 0.00000 0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15073 -0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 0.00000 1.92950 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 -0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 0.00000 1.96770 A16 1.90275 -0.00000 -0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 -0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 -0.00000 -0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92442 -0.00000 -0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 -0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A26 1.92729 -0.00000 -0.00000 0.00000 -0.00000 1.92729 A27 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88258 -0.00000 -0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 0.00000 -0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 -0.00000 0.00000 -0.00000 1.89728 A37 1.89405 0.00000 -0.00000 0.00000 -0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 -0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 -0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 -0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 0.00000 -0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 -0.00000 -0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 -0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 -0.00000 0.00000 0.00000 2.07811 A54 2.09074 0.00000 0.00000 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D116 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 -0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.225805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972941 7.928216 6.664838 2 9 0 -2.016162 10.804506 2.820268 3 9 0 2.344741 9.414244 -0.075974 4 8 0 1.087827 8.427470 4.442852 5 7 0 1.127857 11.183922 5.098875 6 7 0 2.113227 10.903755 5.981232 7 7 0 2.743691 12.571490 4.596202 8 7 0 -0.486053 7.382792 6.488521 9 7 0 3.760035 4.253305 12.002148 10 6 0 3.054918 11.759033 5.639459 11 6 0 1.526694 12.177248 4.283543 12 6 0 -0.105716 10.428689 5.104398 13 6 0 -0.056824 9.192874 4.166629 14 6 0 -1.345883 8.330517 4.365779 15 6 0 -1.351007 7.105464 3.440793 16 6 0 -1.469450 7.876116 5.796967 17 6 0 -2.189792 7.236975 8.030576 18 6 0 -0.870080 7.019977 7.764924 19 6 0 2.981397 4.724896 11.288176 20 6 0 0.124260 6.439269 8.684711 21 6 0 -0.111567 6.383567 10.062089 22 6 0 0.818896 5.820959 10.917633 23 6 0 2.013439 5.307983 10.404196 24 6 0 2.263981 5.367288 9.031238 25 6 0 1.324874 5.929079 8.182997 26 6 0 0.055935 9.654896 2.717219 27 6 0 1.166448 9.314383 1.949502 28 6 0 1.262919 9.758388 0.642235 29 6 0 0.289387 10.541639 0.048764 30 6 0 -0.823595 10.889373 0.803620 31 6 0 -0.916902 10.443658 2.108419 32 1 0 3.998559 11.804304 6.164315 33 1 0 0.904287 12.576082 3.495513 34 1 0 0.953507 8.014716 5.316067 35 1 0 -2.208345 8.957922 4.130493 36 1 0 -2.739654 7.013082 8.931722 37 1 0 -1.023472 6.799354 10.475492 38 1 0 0.630569 5.783584 11.984235 39 1 0 3.191695 4.971104 8.634998 40 1 0 1.514433 5.970997 7.117704 41 1 0 1.950174 8.707161 2.381136 42 1 0 0.405465 10.868386 -0.977347 43 1 0 -1.620076 11.499983 0.395490 44 1 0 -0.926505 11.086834 4.818669 45 1 0 -0.258433 10.105042 6.133489 46 1 0 -0.459426 6.501159 3.614694 47 1 0 -2.233414 6.489512 3.626985 48 1 0 -1.363276 7.411815 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895833 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655783 4.232946 4.793052 0.000000 5 N 5.465199 3.901392 5.602823 2.833725 0.000000 6 N 5.932137 5.201288 6.241954 3.090315 1.352036 7 N 7.649780 5.378882 5.653016 4.465233 2.188366 8 N 2.552095 5.244563 7.431877 2.784459 4.357110 9 N 9.344775 12.672396 13.210579 9.039209 10.130005 10 C 7.215375 5.880035 6.218405 4.049769 2.082438 11 C 6.631105 4.071539 5.225781 3.778733 1.345561 12 C 4.111972 3.001381 5.819802 2.422203 1.446413 13 C 4.042789 2.872116 4.880184 1.404410 2.497364 14 C 2.845143 2.993075 5.875741 2.436859 3.846912 15 C 3.701629 3.809252 5.599703 2.949531 5.052507 16 C 1.736779 4.211306 7.169751 2.945723 4.263204 17 C 1.719412 6.317019 9.540369 5.003181 5.931277 18 C 2.541084 6.331333 8.806093 4.104948 5.332730 19 C 8.190889 11.560395 12.310127 8.009564 9.135758 20 C 3.986164 7.617636 9.514757 4.782757 6.031348 21 C 4.702629 8.695755 10.862724 6.098517 7.015203 22 C 6.074934 9.921724 11.666161 6.984913 7.919266 23 C 6.761096 10.196344 11.260778 6.791582 7.966012 24 C 6.291546 9.298339 9.966227 5.639267 7.112488 25 C 4.977205 7.980675 9.022035 4.504091 6.096228 26 C 5.266802 2.371879 3.619182 2.355671 3.026421 27 C 6.425760 3.620458 2.345400 2.647563 3.662679 28 C 7.587080 4.073153 1.343353 4.030719 4.681029 29 C 7.825931 3.614677 2.347564 4.941177 5.159378 30 C 6.909560 2.344417 3.603893 4.791504 4.726959 31 C 5.596043 1.358424 4.058273 3.678795 3.697547 32 H 7.992270 6.954072 6.883946 4.778996 3.124255 33 H 6.832289 3.481876 4.982735 4.259357 2.135149 34 H 4.152549 4.778167 5.741804 0.975147 3.181420 35 H 2.840388 2.272333 6.215560 3.353163 4.125903 36 H 2.455739 7.228291 10.618627 6.066305 6.858882 37 H 4.426719 8.696501 11.380507 6.595536 7.263653 38 H 6.773530 10.779292 12.710969 8.004478 8.764652 39 H 7.115390 9.744816 9.815287 5.826389 7.440612 40 H 4.916536 7.368573 8.018377 3.656649 5.603544 41 H 6.572208 4.508162 2.587091 2.252230 3.767845 42 H 8.857834 4.504470 2.586076 5.983498 6.127144 43 H 7.341150 2.553453 4.504704 5.757969 5.456450 44 H 4.192029 2.293614 6.120141 3.357229 2.075654 45 H 3.519866 3.815271 6.768394 2.735858 2.038678 46 H 4.202097 4.644711 5.474527 2.605861 5.162415 47 H 3.441704 4.395130 6.574608 3.930899 5.958363 48 H 4.593711 3.481202 4.884395 3.352519 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405766 6.398023 0.000000 9 N 9.120959 11.183613 7.630402 0.000000 10 C 1.317228 1.358431 5.693054 9.864936 0.000000 11 C 2.201806 1.316914 5.647998 11.285103 2.085396 12 C 2.432743 3.601248 3.367185 10.032864 3.470694 13 C 3.305907 4.409361 2.975200 10.018139 4.293872 14 C 4.603985 5.896063 2.478614 10.050283 5.722239 15 C 5.734263 6.926685 3.180205 10.370842 6.775102 16 C 4.694265 6.421754 1.299494 8.886874 5.964206 17 C 6.013407 8.036867 2.302590 7.750878 7.326215 18 C 5.212045 7.342985 1.381418 6.859046 6.510135 19 C 8.191195 10.315428 6.490324 1.156906 9.021779 20 C 5.585376 7.821857 2.466975 5.385415 6.794277 21 C 6.483456 8.736064 3.729487 4.826090 7.647347 22 C 7.202650 9.446428 4.874346 3.504855 8.253462 23 C 7.133389 9.328698 5.087711 2.591600 8.087240 24 C 6.322795 8.473499 4.253275 3.507912 7.279021 25 C 5.496969 7.681130 2.874715 4.829508 6.591737 26 C 4.055352 4.388751 4.436093 11.362546 4.686233 27 C 4.435915 4.483465 5.202355 11.549757 4.812319 28 C 5.526281 5.073469 6.548391 12.868145 5.673279 29 C 6.217049 5.551855 7.214575 13.945319 6.355004 30 C 5.952545 5.471629 6.687911 13.800511 6.259753 31 C 4.938831 4.910873 5.360954 12.572990 5.474834 32 H 2.097375 2.149941 6.306077 9.547501 1.080732 33 H 3.230636 2.143583 6.153162 12.238740 3.144724 34 H 3.183385 4.948449 1.961201 8.168751 4.305858 35 H 5.087975 6.147961 3.317774 10.941569 6.150214 36 H 6.884271 8.930829 3.344343 7.699990 8.181693 37 H 6.847143 9.059532 4.065114 5.629830 8.038588 38 H 8.028105 10.252999 5.831567 3.483623 9.046526 39 H 6.588013 8.618494 4.893815 3.489405 7.420778 40 H 5.097277 7.171859 2.528039 5.643668 6.169251 41 H 4.220462 4.524293 4.955781 10.755292 4.599027 42 H 7.165160 6.279516 8.287543 14.949239 7.182964 43 H 6.744890 6.151144 7.440584 14.702872 7.030070 44 H 3.259607 3.965354 4.086848 10.966455 4.120349 45 H 2.507169 4.178441 2.754724 9.210432 3.736046 46 H 5.621556 6.933414 3.006138 9.654330 6.640446 47 H 6.627316 7.918423 3.469815 10.538758 7.732035 48 H 6.095218 6.952798 4.188045 11.338033 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380487 1.552108 0.000000 14 C 4.801645 2.546742 1.563647 0.000000 15 C 5.891892 3.919458 2.561060 1.535051 0.000000 16 C 5.455920 2.975743 2.527324 1.506669 2.481832 17 C 7.229026 4.805510 4.827543 3.916472 4.667650 18 C 6.667982 4.391123 4.281424 3.673975 4.351633 19 C 10.330469 8.961174 8.939242 8.924429 9.274602 20 C 7.366240 5.365351 5.294166 4.938756 5.488069 21 C 8.345192 6.398574 6.530823 6.145088 6.774873 22 C 9.214908 7.475278 7.596891 7.342407 7.890600 23 C 9.213366 7.668136 7.634502 7.542098 7.939737 24 C 8.334252 6.830323 6.609513 6.601390 6.880586 25 C 7.367909 5.636563 5.356553 5.241279 5.570702 26 C 3.313422 2.514659 1.525440 2.537089 3.000442 27 C 3.711270 3.579588 2.535116 3.621904 3.666177 28 C 4.379451 4.715227 3.805638 4.765442 4.658599 29 C 4.705263 5.072307 4.346935 5.118572 5.099417 30 C 4.392306 4.384549 3.843940 4.416956 4.642286 31 C 3.702386 3.103890 2.557425 3.121708 3.620388 32 H 3.128339 4.456548 5.220771 6.623064 7.623289 33 H 1.080487 2.867039 3.580535 4.883180 5.917517 34 H 4.326814 2.644621 1.931329 2.507982 3.107117 35 H 4.933356 2.744575 2.164613 1.092171 2.154604 36 H 8.153275 5.766490 5.886865 4.952380 5.664554 37 H 8.588674 6.546984 6.816531 6.306901 7.048969 38 H 10.049011 8.333743 8.556327 8.272491 8.869296 39 H 8.581136 7.288572 6.952879 7.078241 7.222977 40 H 6.822769 5.152602 4.643079 4.617558 4.797649 41 H 3.979949 3.821845 2.729825 3.865832 3.819176 42 H 5.535995 6.119008 5.429691 6.169035 6.063394 43 H 5.047554 5.061103 4.689136 5.087620 5.353323 44 H 2.737435 1.090178 2.183709 2.824582 4.234389 45 H 3.301972 1.089541 2.177438 2.730620 4.176338 46 H 6.050621 4.215426 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173207 1.092111 48 H 5.885033 4.246417 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718348 3.028922 2.501465 3.717648 1.398531 22 C 5.973392 4.403681 3.772249 2.452564 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793821 24 C 5.540147 4.932864 3.762615 2.453798 2.418187 25 C 4.158405 3.753225 2.486497 3.719712 1.397670 26 C 3.869846 6.254709 5.768849 10.311379 6.779076 27 C 4.880528 7.249788 6.575019 10.562587 7.396990 28 C 6.130257 8.536177 7.923464 11.900641 8.774651 29 C 6.575740 8.987572 8.560700 12.938539 9.562232 30 C 5.867739 8.211906 7.964555 12.743809 9.100189 31 C 4.528020 6.853831 6.612097 11.496474 7.769605 32 H 6.742753 7.914487 7.011090 8.798101 7.081397 33 H 5.746390 7.658079 7.228177 11.255270 8.074446 34 H 2.474105 4.225372 3.211211 7.113462 3.810176 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821504 2.743981 2.723854 4.582883 2.157278 38 H 6.860834 5.069339 4.645772 2.670527 3.401931 39 H 6.182214 5.870255 4.631730 2.672863 3.401049 40 H 3.778542 4.019617 2.684243 4.593211 2.146479 41 H 4.904321 7.156600 6.307582 9.811076 6.943511 42 H 7.639393 10.053118 9.636627 13.957828 10.632568 43 H 6.506232 8.763124 8.656876 13.628131 9.867355 44 H 3.400083 5.170460 5.022243 9.879295 6.135979 45 H 2.558890 3.943969 3.543066 8.124855 4.482530 46 H 2.770012 4.799541 4.202644 8.595155 5.103879 47 H 2.686101 4.466791 4.388920 9.434086 5.580479 48 H 3.436651 5.700047 5.408251 10.257257 6.537444 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042186 9.084491 9.045280 7.945180 6.735477 27 C 8.719924 9.630793 9.394173 8.181388 7.095198 28 C 10.100113 11.012916 10.754779 9.521515 8.457573 29 C 10.849747 11.861598 11.730238 10.552619 9.408171 30 C 10.321266 11.431529 11.461752 10.378836 9.147439 31 C 8.966257 10.098742 10.187344 9.154942 7.893509 32 H 7.840291 8.276757 8.007464 7.256940 6.763278 33 H 9.082903 10.036276 10.088875 9.190198 8.144449 34 H 5.130278 6.017328 5.859942 4.746442 3.564700 35 H 6.797618 8.066598 8.396718 7.543981 6.170925 36 H 2.929310 4.245972 5.259985 5.268292 4.272708 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285343 9.081945 8.713662 7.448294 6.462997 42 H 11.926864 12.928186 12.768837 11.570995 10.447678 43 H 11.040672 12.203089 12.317365 11.281488 10.017632 44 H 7.090719 8.244588 8.557833 7.787049 6.556664 45 H 5.413395 6.511685 6.812644 6.099658 4.913859 46 H 6.457843 7.445112 7.323665 6.167783 4.937651 47 H 6.776727 7.932031 8.084700 7.119825 5.807990 48 H 7.837833 8.941693 8.944265 7.835617 6.553103 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660982 5.655547 6.493294 7.263074 7.268241 33 H 3.139868 3.619055 4.026067 4.049338 3.616193 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758637 4.033983 4.985817 5.040569 4.088535 36 H 7.308525 8.324963 9.605878 10.026601 9.206680 37 H 8.337268 9.154978 10.520286 11.155490 10.503015 38 H 10.059565 10.651271 12.034945 12.853441 12.376988 39 H 8.172576 8.225664 9.514332 10.638499 10.605609 40 H 5.921368 6.165195 7.505950 8.506551 8.338133 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899076 4.952537 4.021218 45 H 3.460110 4.490120 5.708639 6.124917 5.416834 46 H 3.319204 3.651104 4.734081 5.440777 5.224096 47 H 4.011041 4.727886 5.640800 5.965561 5.414587 48 H 2.674019 3.196308 3.933213 4.245561 3.861648 31 32 33 34 35 31 C 0.000000 32 H 6.516395 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934860 4.911506 0.000000 35 H 2.822059 7.124884 4.814847 3.506071 0.000000 36 H 7.851671 8.718822 8.589391 5.264567 5.207349 37 H 9.126895 8.297985 9.263204 5.657316 6.806053 38 H 11.029175 9.025735 10.875263 7.038942 8.934043 39 H 9.456513 7.310809 9.459505 5.028753 8.083670 40 H 7.142060 6.411498 7.557757 2.781604 5.630651 41 H 3.363022 5.301002 4.159840 3.175948 4.518453 42 H 3.383933 8.049199 4.813681 6.931871 6.047471 43 H 2.131760 8.058598 4.140113 6.556103 4.556136 44 H 2.785538 5.155752 2.705624 3.635898 2.578558 45 H 4.092607 4.583712 3.796956 2.550772 3.021595 46 H 4.245167 7.382245 6.227247 2.679908 3.059485 47 H 4.435596 8.574529 6.848999 3.916084 2.519365 48 H 3.077756 7.890654 5.746823 3.777894 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318229 0.000000 38 H 4.710404 2.458444 0.000000 39 H 6.280017 4.949500 4.293819 0.000000 40 H 4.740660 4.289742 4.949694 2.472887 0.000000 41 H 8.232530 8.831811 10.124632 7.389877 5.487398 42 H 11.088047 12.237909 13.925103 11.616290 9.525969 43 H 9.708397 11.138145 13.116463 11.561526 9.251107 44 H 6.066314 7.098699 9.049545 8.302173 6.116823 45 H 4.852502 5.510521 7.327793 6.672199 4.604570 46 H 5.807950 6.890400 8.470668 6.393371 4.055646 47 H 5.354497 6.961466 8.862526 7.537743 5.147848 48 H 6.693429 8.112304 9.930212 8.103170 5.716244 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951106 4.496247 0.000000 45 H 4.572983 7.182440 6.060079 1.771719 0.000000 46 H 3.492031 6.395901 6.057939 4.764045 4.401443 47 H 4.896173 6.880268 5.993627 4.925798 4.822362 48 H 3.557671 5.141868 4.557525 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210112926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000002 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2137 332. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3517 3439. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000127 -0.000000587 -0.000000555 2 9 0.000000021 -0.000000043 -0.000000094 3 9 0.000000658 0.000000844 0.000000438 4 8 0.000000134 0.000000244 0.000000103 5 7 -0.000000246 0.000000048 0.000000408 6 7 -0.000000515 0.000000191 0.000000406 7 7 -0.000000485 0.000000372 0.000000707 8 7 0.000000079 -0.000000189 -0.000000279 9 7 -0.000000371 -0.000000165 0.000000111 10 6 -0.000000414 0.000000446 0.000000836 11 6 -0.000000319 0.000000439 0.000000479 12 6 -0.000000266 0.000000117 0.000000179 13 6 0.000000171 -0.000000075 0.000000021 14 6 0.000000048 -0.000000134 -0.000000325 15 6 0.000000550 -0.000000066 -0.000000417 16 6 0.000000060 -0.000000250 -0.000000298 17 6 -0.000000311 -0.000000626 -0.000000488 18 6 -0.000000134 -0.000000363 -0.000000450 19 6 -0.000000333 -0.000000186 0.000000008 20 6 -0.000000207 -0.000000371 -0.000000158 21 6 -0.000000417 -0.000000494 -0.000000171 22 6 -0.000000531 -0.000000470 -0.000000147 23 6 -0.000000254 -0.000000276 -0.000000026 24 6 0.000000031 -0.000000105 -0.000000016 25 6 -0.000000028 -0.000000129 -0.000000214 26 6 0.000000205 0.000000243 0.000000076 27 6 0.000000352 0.000000512 0.000000225 28 6 0.000000659 0.000000620 0.000000150 29 6 0.000000452 0.000000503 0.000000289 30 6 0.000000363 0.000000304 0.000000051 31 6 0.000000349 0.000000112 -0.000000090 32 1 -0.000000564 0.000000437 0.000000886 33 1 -0.000000270 0.000000225 0.000000529 34 1 0.000000128 0.000000117 0.000000045 35 1 0.000000156 -0.000000292 -0.000000311 36 1 -0.000000302 -0.000000795 -0.000000628 37 1 -0.000000500 -0.000000735 -0.000000413 38 1 -0.000000603 -0.000000637 -0.000000238 39 1 0.000000054 0.000000123 0.000000076 40 1 0.000000119 0.000000042 -0.000000073 41 1 0.000000455 0.000000508 0.000000275 42 1 0.000000650 0.000000646 0.000000238 43 1 0.000000361 0.000000218 0.000000004 44 1 -0.000000270 -0.000000144 0.000000092 45 1 -0.000000328 -0.000000159 0.000000023 46 1 0.000000560 0.000000058 -0.000000325 47 1 0.000000568 -0.000000163 -0.000000590 48 1 0.000000615 0.000000083 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000886 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000052 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 47 DE= -6.82D-12 DEPred=-3.23D-11 R= 2.11D-01 Trust test= 2.11D-01 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00223 0.00258 0.00306 0.00368 0.00774 Eigenvalues --- 0.01005 0.01143 0.01393 0.01614 0.01695 Eigenvalues --- 0.01817 0.01930 0.01930 0.02123 0.02131 Eigenvalues --- 0.02176 0.02180 0.02211 0.02223 0.02229 Eigenvalues --- 0.02235 0.02239 0.02248 0.02260 0.02264 Eigenvalues --- 0.02275 0.02286 0.02299 0.02302 0.02339 Eigenvalues --- 0.02501 0.02551 0.02590 0.03225 0.03409 Eigenvalues --- 0.04351 0.04741 0.04958 0.05123 0.05462 Eigenvalues --- 0.05573 0.05642 0.05991 0.06509 0.06755 Eigenvalues --- 0.07184 0.08236 0.08548 0.09533 0.12709 Eigenvalues --- 0.15470 0.15664 0.15914 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16016 Eigenvalues --- 0.16031 0.16077 0.16653 0.16998 0.17520 Eigenvalues --- 0.19083 0.19637 0.20965 0.21558 0.22037 Eigenvalues --- 0.22334 0.22994 0.23355 0.23601 0.23759 Eigenvalues --- 0.24107 0.24643 0.24951 0.24962 0.25004 Eigenvalues --- 0.25033 0.25245 0.25861 0.26038 0.26779 Eigenvalues --- 0.28151 0.28903 0.29523 0.30383 0.30982 Eigenvalues --- 0.32654 0.33410 0.34106 0.34458 0.34693 Eigenvalues --- 0.34738 0.34856 0.34958 0.35063 0.35310 Eigenvalues --- 0.35478 0.35533 0.35569 0.35594 0.35663 Eigenvalues --- 0.35799 0.35902 0.36078 0.36235 0.36288 Eigenvalues --- 0.39248 0.39432 0.40600 0.42233 0.42787 Eigenvalues --- 0.43419 0.44194 0.46096 0.46190 0.46867 Eigenvalues --- 0.47123 0.47272 0.47361 0.47807 0.48289 Eigenvalues --- 0.48412 0.48677 0.50197 0.51983 0.52344 Eigenvalues --- 0.53048 0.53901 0.55406 0.59198 0.62179 Eigenvalues --- 0.66372 0.82885 1.30446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.78078399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54473 0.45527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 0.00000 -0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 0.00000 2.48920 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 0.00000 -0.00000 2.05893 R21 2.95486 0.00000 -0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 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 0.000010 0.000004 NO Predicted change in Energy=-9.016983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972940 7.928224 6.664842 2 9 0 -2.016163 10.804506 2.820266 3 9 0 2.344739 9.414238 -0.075975 4 8 0 1.087827 8.427472 4.442853 5 7 0 1.127858 11.183924 5.098873 6 7 0 2.113227 10.903757 5.981232 7 7 0 2.743697 12.571487 4.596199 8 7 0 -0.486053 7.382795 6.488523 9 7 0 3.760035 4.253299 12.002145 10 6 0 3.054920 11.759033 5.639460 11 6 0 1.526700 12.177247 4.283539 12 6 0 -0.105716 10.428693 5.104395 13 6 0 -0.056825 9.192876 4.166629 14 6 0 -1.345884 8.330520 4.365781 15 6 0 -1.351009 7.105466 3.440797 16 6 0 -1.469450 7.876121 5.796970 17 6 0 -2.189792 7.236981 8.030579 18 6 0 -0.870080 7.019980 7.764926 19 6 0 2.981398 4.724892 11.288174 20 6 0 0.124260 6.439270 8.684712 21 6 0 -0.111575 6.383549 10.062088 22 6 0 0.818888 5.820940 10.917631 23 6 0 2.013440 5.307980 10.404195 24 6 0 2.263989 5.367304 9.031239 25 6 0 1.324881 5.929097 8.183000 26 6 0 0.055934 9.654895 2.717218 27 6 0 1.166448 9.314380 1.949502 28 6 0 1.262918 9.758383 0.642234 29 6 0 0.289385 10.541633 0.048762 30 6 0 -0.823596 10.889369 0.803617 31 6 0 -0.916903 10.443656 2.108417 32 1 0 3.998560 11.804303 6.164317 33 1 0 0.904294 12.576080 3.495507 34 1 0 0.953508 8.014720 5.316069 35 1 0 -2.208346 8.957925 4.130495 36 1 0 -2.739654 7.013089 8.931725 37 1 0 -1.023487 6.799322 10.475491 38 1 0 0.630555 5.783549 11.984231 39 1 0 3.191709 4.971134 8.634999 40 1 0 1.514447 5.971029 7.117708 41 1 0 1.950173 8.707159 2.381137 42 1 0 0.405463 10.868378 -0.977350 43 1 0 -1.620077 11.499978 0.395487 44 1 0 -0.926503 11.086838 4.818664 45 1 0 -0.258435 10.105048 6.133487 46 1 0 -0.459429 6.501161 3.614698 47 1 0 -2.233417 6.489514 3.626989 48 1 0 -1.363278 7.411816 2.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895833 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655783 4.232946 4.793052 0.000000 5 N 5.465198 3.901394 5.602825 2.833724 0.000000 6 N 5.932135 5.201290 6.241957 3.090314 1.352037 7 N 7.649779 5.378887 5.653017 4.465230 2.188366 8 N 2.552095 5.244564 7.431876 2.784459 4.357111 9 N 9.344776 12.672398 13.210577 9.039210 10.130009 10 C 7.215373 5.880038 6.218409 4.049768 2.082439 11 C 6.631105 4.071543 5.225780 3.778730 1.345561 12 C 4.111972 3.001381 5.819801 2.422203 1.446413 13 C 4.042789 2.872116 4.880184 1.404411 2.497364 14 C 2.845143 2.993075 5.875741 2.436860 3.846912 15 C 3.701629 3.809250 5.599703 2.949533 5.052507 16 C 1.736779 4.211307 7.169751 2.945723 4.263204 17 C 1.719412 6.317020 9.540368 5.003182 5.931278 18 C 2.541085 6.331335 8.806093 4.104948 5.332731 19 C 8.190890 11.560397 12.310125 8.009564 9.135762 20 C 3.986165 7.617638 9.514757 4.782758 6.031351 21 C 4.702629 8.695763 10.862729 6.098523 7.015219 22 C 6.074934 9.921732 11.666165 6.984919 7.919281 23 C 6.761097 10.196346 11.260776 6.791582 7.966016 24 C 6.291548 9.298336 9.966220 5.639261 7.112479 25 C 4.977206 7.980670 9.022028 4.504083 6.096217 26 C 5.266802 2.371879 3.619182 2.355671 3.026422 27 C 6.425760 3.620458 2.345400 2.647563 3.662680 28 C 7.587080 4.073153 1.343353 4.030718 4.681030 29 C 7.825931 3.614677 2.347564 4.941177 5.159380 30 C 6.909560 2.344417 3.603893 4.791504 4.726961 31 C 5.596043 1.358424 4.058273 3.678795 3.697550 32 H 7.992267 6.954075 6.883951 4.778995 3.124255 33 H 6.832291 3.481881 4.982731 4.259354 2.135149 34 H 4.152549 4.778167 5.741804 0.975147 3.181419 35 H 2.840388 2.272333 6.215561 3.353163 4.125904 36 H 2.455739 7.228292 10.618626 6.066305 6.858882 37 H 4.426719 8.696515 11.380517 6.595547 7.263680 38 H 6.773530 10.779303 12.710976 8.004487 8.764674 39 H 7.115392 9.744808 9.815274 5.826378 7.440594 40 H 4.916538 7.368563 8.018363 3.656633 5.603519 41 H 6.572208 4.508162 2.587091 2.252230 3.767845 42 H 8.857834 4.504470 2.586076 5.983498 6.127146 43 H 7.341150 2.553453 4.504704 5.757969 5.456453 44 H 4.192031 2.293613 6.120140 3.357229 2.075655 45 H 3.519864 3.815270 6.768394 2.735859 2.038678 46 H 4.202098 4.644709 5.474527 2.605862 5.162415 47 H 3.441704 4.395128 6.574607 3.930900 5.958363 48 H 4.593712 3.481200 4.884395 3.352520 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405766 6.398023 0.000000 9 N 9.120963 11.183614 7.630402 0.000000 10 C 1.317228 1.358431 5.693053 9.864938 0.000000 11 C 2.201806 1.316914 5.647999 11.285106 2.085397 12 C 2.432743 3.601248 3.367188 10.032870 3.470694 13 C 3.305907 4.409361 2.975201 10.018141 4.293873 14 C 4.603985 5.896063 2.478614 10.050284 5.722240 15 C 5.734263 6.926685 3.180204 10.370840 6.775103 16 C 4.694264 6.421754 1.299494 8.886875 5.964205 17 C 6.013405 8.036867 2.302590 7.750880 7.326214 18 C 5.212045 7.342986 1.381418 6.859047 6.510135 19 C 8.191198 10.315429 6.490324 1.156906 9.021780 20 C 5.585377 7.821858 2.466975 5.385415 6.794277 21 C 6.483472 8.736080 3.729490 4.826090 7.647363 22 C 7.202665 9.446443 4.874347 3.504855 8.253477 23 C 7.133392 9.328699 5.087712 2.591600 8.087241 24 C 6.322783 8.473485 4.253274 3.507912 7.279007 25 C 5.496955 7.681114 2.874713 4.829508 6.591721 26 C 4.055354 4.388752 4.436094 11.362547 4.686236 27 C 4.435917 4.483465 5.202355 11.549757 4.812322 28 C 5.526284 5.073470 6.548391 12.868144 5.673283 29 C 6.217052 5.551859 7.214575 13.945319 6.355009 30 C 5.952549 5.471634 6.687911 13.800512 6.259758 31 C 4.938834 4.910877 5.360954 12.572992 5.474838 32 H 2.097375 2.149941 6.306076 9.547502 1.080732 33 H 3.230636 2.143582 6.153163 12.238743 3.144724 34 H 3.183383 4.948445 1.961202 8.168752 4.305855 35 H 5.087974 6.147962 3.317774 10.941570 6.150215 36 H 6.884269 8.930829 3.344343 7.699992 8.181691 37 H 6.847169 9.059561 4.065119 5.629830 8.038615 38 H 8.028129 10.253023 5.831570 3.483624 9.046551 39 H 6.587991 8.618468 4.893813 3.489406 7.420751 40 H 5.097247 7.171827 2.528035 5.643668 6.169219 41 H 4.220464 4.524290 4.955781 10.755290 4.599029 42 H 7.165164 6.279520 8.287542 14.949238 7.182970 43 H 6.744894 6.151149 7.440584 14.702873 7.030075 44 H 3.259608 3.965355 4.086852 10.966462 4.120349 45 H 2.507169 4.178441 2.754727 9.210441 3.736047 46 H 5.621556 6.933413 3.006137 9.654327 6.640446 47 H 6.627315 7.918422 3.469814 10.538755 7.732035 48 H 6.095218 6.952798 4.188044 11.338031 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801646 2.546742 1.563647 0.000000 15 C 5.891892 3.919458 2.561060 1.535051 0.000000 16 C 5.455921 2.975744 2.527324 1.506669 2.481832 17 C 7.229028 4.805512 4.827544 3.916472 4.667649 18 C 6.667984 4.391127 4.281425 3.673975 4.351632 19 C 10.330472 8.961179 8.939243 8.924430 9.274600 20 C 7.366243 5.365356 5.294167 4.938756 5.488067 21 C 8.345209 6.398589 6.530831 6.145090 6.774870 22 C 9.214924 7.475292 7.596898 7.342409 7.890597 23 C 9.213369 7.668142 7.634503 7.542099 7.939735 24 C 8.334241 6.830319 6.609508 6.601388 6.880586 25 C 7.367896 5.636557 5.356547 5.241276 5.570702 26 C 3.313423 2.514658 1.525440 2.537089 3.000441 27 C 3.711269 3.579587 2.535116 3.621904 3.666177 28 C 4.379451 4.715227 3.805638 4.765442 4.658599 29 C 4.705265 5.072306 4.346935 5.118572 5.099416 30 C 4.392309 4.384549 3.843940 4.416956 4.642284 31 C 3.702390 3.103890 2.557425 3.121707 3.620386 32 H 3.128339 4.456548 5.220772 6.623064 7.623289 33 H 1.080487 2.867040 3.580535 4.883181 5.917517 34 H 4.326811 2.644622 1.931329 2.507983 3.107119 35 H 4.933358 2.744575 2.164614 1.092171 2.154604 36 H 8.153277 5.766491 5.886865 4.952380 5.664553 37 H 8.588702 6.547007 6.816544 6.306907 7.048966 38 H 10.049035 8.333762 8.556337 8.272494 8.869292 39 H 8.581114 7.288561 6.952870 7.078238 7.222977 40 H 6.822742 5.152584 4.643065 4.617553 4.797652 41 H 3.979946 3.821844 2.729825 3.865832 3.819176 42 H 5.535998 6.119008 5.429691 6.169035 6.063392 43 H 5.047559 5.061103 4.689136 5.087620 5.353321 44 H 2.737436 1.090178 2.183709 2.824583 4.234389 45 H 3.301972 1.089541 2.177438 2.730619 4.176338 46 H 6.050620 4.215426 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173207 1.092111 48 H 5.885033 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718350 3.028921 2.501466 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932866 3.762616 2.453798 2.418188 25 C 4.158404 3.753228 2.486497 3.719713 1.397671 26 C 3.869846 6.254709 5.768850 10.311379 6.779077 27 C 4.880528 7.249788 6.575019 10.562587 7.396990 28 C 6.130257 8.536177 7.923464 11.900641 8.774651 29 C 6.575740 8.987572 8.560700 12.938539 9.562232 30 C 5.867739 8.211906 7.964556 12.743810 9.100190 31 C 4.528020 6.853832 6.612098 11.496475 7.769606 32 H 6.742751 7.914485 7.011088 8.798102 7.081396 33 H 5.746391 7.658082 7.228180 11.255273 8.074450 34 H 2.474106 4.225372 3.211212 7.113462 3.810177 35 H 2.119766 4.262938 4.330782 9.802264 5.703119 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821508 2.743977 2.723855 4.582882 2.157279 38 H 6.860836 5.069338 4.645773 2.670527 3.401931 39 H 6.182213 5.870258 4.631731 2.672864 3.401049 40 H 3.778540 4.019621 2.684244 4.593211 2.146479 41 H 4.904321 7.156600 6.307582 9.811074 6.943510 42 H 7.639393 10.053118 9.636627 13.957827 10.632568 43 H 6.506232 8.763124 8.656876 13.628132 9.867356 44 H 3.400085 5.170464 5.022248 9.879302 6.135985 45 H 2.558890 3.943971 3.543070 8.124863 4.482536 46 H 2.770012 4.799540 4.202642 8.595153 5.103877 47 H 2.686101 4.466789 4.388918 9.434083 5.580477 48 H 3.436651 5.700046 5.408250 10.257255 6.537443 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042194 9.084497 9.045281 7.945174 6.735470 27 C 8.719930 9.630798 9.394173 8.181382 7.095191 28 C 10.100119 11.012921 10.754779 9.521509 8.457566 29 C 10.849753 11.861604 11.730238 10.552613 9.408165 30 C 10.321273 11.431536 11.461752 10.378831 9.147433 31 C 8.966265 10.098749 10.187345 9.154937 7.893503 32 H 7.840306 8.276772 8.007464 7.256923 6.763260 33 H 9.082919 10.036292 10.088878 9.190188 8.144438 34 H 5.130285 6.017333 5.859943 4.746437 3.564693 35 H 6.797622 8.066600 8.396719 7.543980 6.170923 36 H 2.929307 4.245970 5.259987 5.268297 4.272712 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285347 9.081949 8.713661 7.448286 6.462989 42 H 11.926870 12.928192 12.768837 11.570989 10.447671 43 H 11.040680 12.203096 12.317367 11.281483 10.017627 44 H 7.090736 8.244603 8.557840 7.787047 6.556659 45 H 5.413412 6.511701 6.812652 6.099656 4.913854 46 H 6.457838 7.445108 7.323662 6.167783 4.937651 47 H 6.776721 7.932025 8.084697 7.119826 5.807993 48 H 7.837831 8.941690 8.944263 7.835617 6.553102 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660985 5.655550 6.493299 7.263080 7.268246 33 H 3.139868 3.619052 4.026065 4.049338 3.616196 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033984 4.985817 5.040569 4.088536 36 H 7.308525 8.324963 9.605877 10.026601 9.206680 37 H 8.337280 9.154989 10.520297 11.155501 10.503028 38 H 10.059574 10.651279 12.034953 12.853451 12.376998 39 H 8.172566 8.225652 9.514320 10.638488 10.605599 40 H 5.921354 6.165181 7.505937 8.506539 8.338121 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969148 4.899074 4.952535 4.021217 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319203 3.651103 4.734080 5.440775 5.224094 47 H 4.011040 4.727886 5.640800 5.965560 5.414586 48 H 2.674018 3.196308 3.933213 4.245560 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516400 0.000000 33 H 3.128580 4.158445 0.000000 34 H 4.437025 4.934856 4.911504 0.000000 35 H 2.822060 7.124885 4.814850 3.506072 0.000000 36 H 7.851671 8.718819 8.589394 5.264568 5.207349 37 H 9.126909 8.298013 9.263231 5.657326 6.806059 38 H 11.029185 9.025760 10.875286 7.038950 8.934047 39 H 9.456504 7.310779 9.459485 5.028744 8.083666 40 H 7.142048 6.411464 7.557733 2.781588 5.630646 41 H 3.363022 5.301004 4.159836 3.175947 4.518453 42 H 3.383933 8.049206 4.813682 6.931871 6.047472 43 H 2.131760 8.058604 4.140117 6.556103 4.556136 44 H 2.785537 5.155753 2.705625 3.635899 2.578559 45 H 4.092606 4.583713 3.796956 2.550774 3.021593 46 H 4.245165 7.382245 6.227246 2.679909 3.059485 47 H 4.435595 8.574529 6.849000 3.916086 2.519365 48 H 3.077754 7.890656 5.746823 3.777896 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318219 0.000000 38 H 4.710400 2.458443 0.000000 39 H 6.280023 4.949500 4.293819 0.000000 40 H 4.740667 4.289742 4.949694 2.472887 0.000000 41 H 8.232530 8.831821 10.124639 7.389864 5.487383 42 H 11.088047 12.237920 13.925112 11.616278 9.525956 43 H 9.708397 11.138158 13.116474 11.561516 9.251096 44 H 6.066318 7.098725 9.049567 8.302164 6.116809 45 H 4.852503 5.510547 7.327814 6.672191 4.604554 46 H 5.807949 6.890395 8.470662 6.393373 4.055651 47 H 5.354496 6.961458 8.862517 7.537747 5.147856 48 H 6.693429 8.112303 9.930209 8.103169 5.716245 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951104 4.496246 0.000000 45 H 4.572983 7.182440 6.060078 1.771719 0.000000 46 H 3.492031 6.395899 6.057936 4.764045 4.401443 47 H 4.896174 6.880267 5.993625 4.925799 4.822361 48 H 3.557672 5.141867 4.557522 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208703443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000016 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3450 1083. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2401 572. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000049 -0.000000642 -0.000000607 2 9 0.000000082 -0.000000070 -0.000000149 3 9 0.000000673 0.000000850 0.000000424 4 8 0.000000023 0.000000250 0.000000045 5 7 -0.000000086 0.000000014 0.000000313 6 7 -0.000000595 0.000000251 0.000000690 7 7 -0.000000662 0.000000587 0.000000838 8 7 0.000000102 -0.000000251 -0.000000150 9 7 -0.000000294 -0.000000194 0.000000174 10 6 -0.000000511 0.000000156 0.000000497 11 6 -0.000000172 0.000000468 0.000000484 12 6 -0.000000324 0.000000003 0.000000239 13 6 0.000000208 0.000000032 -0.000000076 14 6 0.000000152 -0.000000149 -0.000000274 15 6 0.000000601 -0.000000059 -0.000000423 16 6 -0.000000002 -0.000000185 -0.000000380 17 6 -0.000000202 -0.000000656 -0.000000492 18 6 -0.000000151 -0.000000374 -0.000000330 19 6 -0.000000576 -0.000000074 -0.000000191 20 6 -0.000000157 -0.000000381 -0.000000209 21 6 -0.000000358 -0.000000494 -0.000000293 22 6 -0.000000254 -0.000000534 -0.000000219 23 6 -0.000000264 -0.000000248 -0.000000053 24 6 -0.000000067 -0.000000130 0.000000179 25 6 -0.000000129 -0.000000141 -0.000000066 26 6 0.000000280 0.000000220 0.000000048 27 6 0.000000341 0.000000507 0.000000230 28 6 0.000000646 0.000000574 0.000000204 29 6 0.000000522 0.000000522 0.000000240 30 6 0.000000329 0.000000313 0.000000060 31 6 0.000000240 0.000000144 0.000000061 32 1 -0.000000592 0.000000438 0.000000882 33 1 -0.000000285 0.000000218 0.000000504 34 1 0.000000061 0.000000105 0.000000064 35 1 0.000000182 -0.000000241 -0.000000349 36 1 -0.000000300 -0.000000799 -0.000000613 37 1 -0.000000515 -0.000000654 -0.000000407 38 1 -0.000000571 -0.000000579 -0.000000271 39 1 -0.000000036 0.000000096 0.000000093 40 1 0.000000082 -0.000000004 -0.000000104 41 1 0.000000443 0.000000518 0.000000250 42 1 0.000000646 0.000000653 0.000000219 43 1 0.000000356 0.000000225 -0.000000013 44 1 -0.000000225 -0.000000108 0.000000079 45 1 -0.000000292 -0.000000142 0.000000088 46 1 0.000000549 0.000000064 -0.000000325 47 1 0.000000537 -0.000000189 -0.000000577 48 1 0.000000615 0.000000088 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000882 RMS 0.000000372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000054 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 48 DE= 1.50D-11 DEPred=-9.02D-12 R=-1.66D+00 Trust test=-1.66D+00 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00218 0.00295 0.00317 0.00465 0.00789 Eigenvalues --- 0.01002 0.01141 0.01383 0.01602 0.01669 Eigenvalues --- 0.01821 0.01930 0.01988 0.02122 0.02130 Eigenvalues --- 0.02176 0.02179 0.02209 0.02223 0.02231 Eigenvalues --- 0.02234 0.02239 0.02248 0.02256 0.02264 Eigenvalues --- 0.02275 0.02284 0.02299 0.02302 0.02336 Eigenvalues --- 0.02502 0.02562 0.02580 0.03207 0.03438 Eigenvalues --- 0.04332 0.04765 0.04984 0.05120 0.05455 Eigenvalues --- 0.05574 0.05653 0.05990 0.06527 0.06663 Eigenvalues --- 0.07246 0.08240 0.08811 0.09519 0.12690 Eigenvalues --- 0.15465 0.15740 0.15903 0.15990 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16014 Eigenvalues --- 0.16030 0.16068 0.16639 0.17086 0.17543 Eigenvalues --- 0.19198 0.19605 0.20998 0.21634 0.22037 Eigenvalues --- 0.22327 0.22998 0.23342 0.23591 0.23698 Eigenvalues --- 0.24064 0.24646 0.24903 0.24961 0.24995 Eigenvalues --- 0.25056 0.25267 0.25860 0.26005 0.26675 Eigenvalues --- 0.28060 0.28914 0.29516 0.30372 0.30992 Eigenvalues --- 0.32680 0.33689 0.33951 0.34374 0.34624 Eigenvalues --- 0.34730 0.34868 0.34961 0.35059 0.35402 Eigenvalues --- 0.35478 0.35533 0.35568 0.35594 0.35664 Eigenvalues --- 0.35806 0.35906 0.36086 0.36225 0.36460 Eigenvalues --- 0.39296 0.39546 0.40516 0.42251 0.42786 Eigenvalues --- 0.43421 0.44073 0.45935 0.46107 0.46876 Eigenvalues --- 0.47106 0.47273 0.47358 0.47764 0.48245 Eigenvalues --- 0.48410 0.48688 0.50126 0.51958 0.52354 Eigenvalues --- 0.53060 0.53929 0.55513 0.59318 0.62354 Eigenvalues --- 0.66128 0.83607 1.30332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.32676522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17574295D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 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0.01280 D103 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.859341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972942 7.928202 6.664831 2 9 0 -2.016162 10.804508 2.820272 3 9 0 2.344741 9.414254 -0.075975 4 8 0 1.087827 8.427466 4.442848 5 7 0 1.127857 11.183917 5.098875 6 7 0 2.113229 10.903750 5.981230 7 7 0 2.743685 12.571495 4.596209 8 7 0 -0.486051 7.382789 6.488518 9 7 0 3.760033 4.253317 12.002157 10 6 0 3.054916 11.759032 5.639460 11 6 0 1.526689 12.177250 4.283549 12 6 0 -0.105716 10.428683 5.104400 13 6 0 -0.056824 9.192870 4.166627 14 6 0 -1.345882 8.330513 4.365775 15 6 0 -1.351005 7.105461 3.440787 16 6 0 -1.469449 7.876109 5.796963 17 6 0 -2.189793 7.236963 8.030570 18 6 0 -0.870080 7.019972 7.764920 19 6 0 2.981396 4.724904 11.288182 20 6 0 0.124261 6.439268 8.684709 21 6 0 -0.111556 6.383594 10.062090 22 6 0 0.818906 5.820989 10.917637 23 6 0 2.013439 5.307988 10.404199 24 6 0 2.263971 5.367265 9.031238 25 6 0 1.324864 5.929054 8.182995 26 6 0 0.055934 9.654897 2.717219 27 6 0 1.166448 9.314386 1.949501 28 6 0 1.262920 9.758395 0.642235 29 6 0 0.289387 10.541649 0.048767 30 6 0 -0.823594 10.889381 0.803624 31 6 0 -0.916902 10.443661 2.108421 32 1 0 3.998558 11.804303 6.164315 33 1 0 0.904278 12.576085 3.495522 34 1 0 0.953509 8.014712 5.316063 35 1 0 -2.208345 8.957917 4.130490 36 1 0 -2.739655 7.013066 8.931714 37 1 0 -1.023452 6.799402 10.475492 38 1 0 0.630588 5.783635 11.984241 39 1 0 3.191676 4.971062 8.634998 40 1 0 1.514415 5.970950 7.117699 41 1 0 1.950173 8.707162 2.381133 42 1 0 0.405466 10.868400 -0.977343 43 1 0 -1.620075 11.499993 0.395496 44 1 0 -0.926505 11.086827 4.818676 45 1 0 -0.258428 10.105033 6.133491 46 1 0 -0.459425 6.501156 3.614688 47 1 0 -2.233413 6.489509 3.626975 48 1 0 -1.363272 7.411815 2.393476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895835 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655783 4.232946 4.793051 0.000000 5 N 5.465204 3.901389 5.602819 2.833725 0.000000 6 N 5.932144 5.201286 6.241948 3.090316 1.352036 7 N 7.649784 5.378879 5.653019 4.465240 2.188366 8 N 2.552095 5.244562 7.431877 2.784458 4.357107 9 N 9.344774 12.672393 13.210586 9.039212 10.129999 10 C 7.215381 5.880032 6.218402 4.049773 2.082438 11 C 6.631108 4.071535 5.225783 3.778738 1.345561 12 C 4.111975 3.001382 5.819801 2.422202 1.446413 13 C 4.042790 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993077 5.875741 2.436859 3.846913 15 C 3.701627 3.809255 5.599703 2.949530 5.052506 16 C 1.736779 4.211307 7.169751 2.945723 4.263205 17 C 1.719412 6.317019 9.540370 5.003182 5.931280 18 C 2.541084 6.331332 8.806094 4.104948 5.332728 19 C 8.190887 11.560392 12.310133 8.009567 9.135752 20 C 3.986164 7.617635 9.514760 4.782758 6.031344 21 C 4.702629 8.695743 10.862719 6.098510 7.015180 22 C 6.074934 9.921714 11.666157 6.984908 7.919245 23 C 6.761094 10.196341 11.260783 6.791584 7.966007 24 C 6.291545 9.298347 9.966241 5.639279 7.112501 25 C 4.977203 7.980684 9.022048 4.504104 6.096245 26 C 5.266802 2.371879 3.619181 2.355671 3.026418 27 C 6.425760 3.620458 2.345400 2.647563 3.662676 28 C 7.587081 4.073153 1.343352 4.030718 4.681025 29 C 7.825931 3.614677 2.347564 4.941176 5.159373 30 C 6.909560 2.344417 3.603893 4.791504 4.726954 31 C 5.596044 1.358424 4.058273 3.678794 3.697544 32 H 7.992277 6.954069 6.883942 4.779000 3.124255 33 H 6.832289 3.481870 4.982740 4.259362 2.135149 34 H 4.152550 4.778167 5.741804 0.975147 3.181419 35 H 2.840388 2.272335 6.215560 3.353162 4.125905 36 H 2.455740 7.228292 10.618627 6.066306 6.858885 37 H 4.426719 8.696479 11.380493 6.595520 7.263616 38 H 6.773531 10.779275 12.710960 8.004469 8.764621 39 H 7.115389 9.744830 9.815309 5.826408 7.440637 40 H 4.916533 7.368591 8.018399 3.656675 5.603579 41 H 6.572207 4.508162 2.587091 2.252230 3.767844 42 H 8.857834 4.504470 2.586076 5.983498 6.127139 43 H 7.341151 2.553453 4.504704 5.757969 5.456446 44 H 4.192029 2.293616 6.120144 3.357229 2.075655 45 H 3.519873 3.815274 6.768392 2.735856 2.038678 46 H 4.202095 4.644714 5.474530 2.605860 5.162415 47 H 3.441701 4.395132 6.574608 3.930898 5.958363 48 H 4.593710 3.481205 4.884394 3.352515 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405765 6.398023 0.000000 9 N 9.120953 11.183610 7.630402 0.000000 10 C 1.317228 1.358431 5.693053 9.864931 0.000000 11 C 2.201806 1.316914 5.647997 11.285099 2.085396 12 C 2.432742 3.601248 3.367181 10.032856 3.470694 13 C 3.305907 4.409365 2.975199 10.018139 4.293874 14 C 4.603987 5.896066 2.478614 10.050285 5.722242 15 C 5.734262 6.926689 3.180208 10.370848 6.775104 16 C 4.694267 6.421756 1.299494 8.886875 5.964208 17 C 6.013411 8.036869 2.302591 7.750876 7.326219 18 C 5.212045 7.342985 1.381418 6.859045 6.510136 19 C 8.191189 10.315425 6.490324 1.156906 9.021775 20 C 5.585373 7.821856 2.466975 5.385414 6.794276 21 C 6.483433 8.736040 3.729485 4.826090 7.647323 22 C 7.202628 9.446405 4.874344 3.504855 8.253439 23 C 7.133384 9.328695 5.087712 2.591600 8.087237 24 C 6.322811 8.473520 4.253279 3.507911 7.279042 25 C 5.496989 7.681153 2.874719 4.829507 6.591760 26 C 4.055350 4.388753 4.436093 11.362548 4.686232 27 C 4.435911 4.483469 5.202355 11.549762 4.812318 28 C 5.526276 5.073470 6.548392 12.868150 5.673276 29 C 6.217043 5.551853 7.214575 13.945323 6.354999 30 C 5.952541 5.471626 6.687911 13.800512 6.259748 31 C 4.938828 4.910871 5.360953 12.572990 5.474831 32 H 2.097375 2.149941 6.306078 9.547497 1.080732 33 H 3.230636 2.143583 6.153159 12.238736 3.144724 34 H 3.183385 4.948454 1.961201 8.168753 4.305861 35 H 5.087977 6.147962 3.317774 10.941570 6.150216 36 H 6.884277 8.930832 3.344343 7.699985 8.181699 37 H 6.847104 9.059490 4.065108 5.629831 8.038547 38 H 8.028072 10.252963 5.831564 3.483623 9.046490 39 H 6.588043 8.618532 4.893820 3.489405 7.420815 40 H 5.097318 7.171904 2.528047 5.643669 6.169297 41 H 4.220460 4.524300 4.955781 10.755298 4.599029 42 H 7.165154 6.279512 8.287543 14.949243 7.182958 43 H 6.744885 6.151138 7.440584 14.702872 7.030064 44 H 3.259606 3.965353 4.086842 10.966445 4.120348 45 H 2.507167 4.178439 2.754717 9.210420 3.736045 46 H 5.621557 6.933420 3.006141 9.654338 6.640449 47 H 6.627317 7.918426 3.469820 10.538768 7.732037 48 H 6.095215 6.952800 4.188047 11.338039 6.996792 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380490 1.552109 0.000000 14 C 4.801647 2.546743 1.563647 0.000000 15 C 5.891895 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975742 2.527323 1.506669 2.481833 17 C 7.229028 4.805509 4.827544 3.916472 4.667650 18 C 6.667981 4.391119 4.281423 3.673975 4.351635 19 C 10.330465 8.961166 8.939241 8.924431 9.274608 20 C 7.366238 5.365346 5.294165 4.938757 5.488073 21 C 8.345169 6.398552 6.530813 6.145085 6.774879 22 C 9.214887 7.475259 7.596882 7.342405 7.890607 23 C 9.213363 7.668129 7.634501 7.542100 7.939742 24 C 8.334269 6.830331 6.609522 6.601395 6.880590 25 C 7.367929 5.636574 5.356563 5.241284 5.570704 26 C 3.313424 2.514659 1.525440 2.537089 3.000442 27 C 3.711273 3.579587 2.535115 3.621904 3.666177 28 C 4.379452 4.715227 3.805638 4.765443 4.658600 29 C 4.705261 5.072306 4.346934 5.118573 5.099419 30 C 4.392302 4.384549 3.843940 4.416957 4.642289 31 C 3.702384 3.103890 2.557425 3.121709 3.620390 32 H 3.128339 4.456547 5.220772 6.623067 7.623290 33 H 1.080487 2.867039 3.580537 4.883180 5.917519 34 H 4.326817 2.644619 1.931329 2.507982 3.107118 35 H 4.933357 2.744577 2.164614 1.092171 2.154604 36 H 8.153277 5.766490 5.886865 4.952380 5.664554 37 H 8.588634 6.546950 6.816512 6.306893 7.048974 38 H 10.048978 8.333716 8.556314 8.272487 8.869303 39 H 8.581167 7.288589 6.952895 7.078249 7.222980 40 H 6.822808 5.152628 4.643101 4.617567 4.797648 41 H 3.979955 3.821845 2.729824 3.865831 3.819174 42 H 5.535993 6.119008 5.429691 6.169036 6.063396 43 H 5.047549 5.061103 4.689136 5.087622 5.353327 44 H 2.737434 1.090178 2.183710 2.824583 4.234390 45 H 3.301971 1.089541 2.177438 2.730622 4.176340 46 H 6.050626 4.215426 2.777058 2.167138 1.091028 47 H 6.849807 4.714548 3.512396 2.173207 1.092111 48 H 5.885034 4.246416 2.832495 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607849 5.702155 0.000000 20 C 3.597708 2.533587 1.473751 4.228514 0.000000 21 C 4.718346 3.028925 2.501465 3.717648 1.398531 22 C 5.973390 4.403682 3.772249 2.452563 2.418836 23 C 6.320790 5.198290 4.267478 1.434696 2.793821 24 C 5.540150 4.932861 3.762615 2.453797 2.418187 25 C 4.158408 3.753221 2.486497 3.719712 1.397670 26 C 3.869845 6.254709 5.768849 10.311380 6.779076 27 C 4.880528 7.249788 6.575019 10.562591 7.396992 28 C 6.130258 8.536178 7.923465 11.900646 8.774653 29 C 6.575740 8.987572 8.560700 12.938542 9.562232 30 C 5.867740 8.211906 7.964555 12.743809 9.100189 31 C 4.528021 6.853831 6.612096 11.496474 7.769604 32 H 6.742756 7.914493 7.011091 8.798097 7.081396 33 H 5.746389 7.658078 7.228174 11.255266 8.074442 34 H 2.474106 4.225374 3.211212 7.113464 3.810178 35 H 2.119766 4.262939 4.330781 9.802263 5.703118 36 H 3.490692 1.079139 2.203807 6.596897 2.931257 37 H 4.821498 2.743985 2.723853 4.582883 2.157278 38 H 6.860832 5.069342 4.645772 2.670526 3.401931 39 H 6.182219 5.870251 4.631731 2.672863 3.401049 40 H 3.778547 4.019612 2.684242 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811081 6.943513 42 H 7.639393 10.053118 9.636627 13.957831 10.632570 43 H 6.506233 8.763124 8.656875 13.628131 9.867355 44 H 3.400080 5.170456 5.022236 9.879285 6.135971 45 H 2.558891 3.943970 3.543061 8.124843 4.482521 46 H 2.770013 4.799541 4.202646 8.595163 5.103884 47 H 2.686103 4.466792 4.388924 9.434095 5.580486 48 H 3.436651 5.700047 5.408253 10.257262 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042177 9.084483 9.045281 7.945190 6.735488 27 C 8.719917 9.630788 9.394176 8.181401 7.095211 28 C 10.100106 11.012911 10.754783 9.521528 8.457586 29 C 10.849738 11.861592 11.730240 10.552631 9.408183 30 C 10.321256 11.431521 11.461752 10.378847 9.147450 31 C 8.966247 10.098733 10.187344 9.154952 7.893519 32 H 7.840267 8.276733 8.007461 7.256963 6.763303 33 H 9.082879 10.036255 10.088870 9.190212 8.144466 34 H 5.130272 6.017323 5.859944 4.746453 3.564713 35 H 6.797613 8.066594 8.396718 7.543986 6.170930 36 H 2.929315 4.245974 5.259981 5.268285 4.272701 37 H 1.084137 2.132386 3.384096 3.865752 3.395237 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285337 9.081942 8.713666 7.448307 6.463010 42 H 11.926856 12.928180 12.768840 11.571008 10.447690 43 H 11.040662 12.203080 12.317365 11.281498 10.017643 44 H 7.090694 8.244565 8.557823 7.787054 6.556671 45 H 5.413370 6.511661 6.812633 6.099662 4.913866 46 H 6.457850 7.445121 7.323672 6.167788 4.937653 47 H 6.776740 7.932044 8.084709 7.119828 5.807991 48 H 7.837837 8.941698 8.944270 7.835622 6.553106 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660980 5.655545 6.493291 7.263068 7.268235 33 H 3.139870 3.619060 4.026071 4.049338 3.616190 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758637 4.033982 4.985817 5.040569 4.088536 36 H 7.308525 8.324963 9.605879 10.026602 9.206680 37 H 8.337250 9.154962 10.520270 11.155472 10.502995 38 H 10.059552 10.651261 12.034935 12.853429 12.376974 39 H 8.172594 8.225684 9.514353 10.638518 10.605627 40 H 5.921389 6.165218 7.505972 8.506572 8.338153 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726121 3.969152 4.899079 4.952539 4.021221 45 H 3.460110 4.490119 5.708638 6.124916 5.416835 46 H 3.319206 3.651106 4.734085 5.440781 5.224100 47 H 4.011041 4.727886 5.640801 5.965562 5.414589 48 H 2.674018 3.196306 3.933213 4.245562 3.861651 31 32 33 34 35 31 C 0.000000 32 H 6.516392 0.000000 33 H 3.128575 4.158445 0.000000 34 H 4.437025 4.934862 4.911509 0.000000 35 H 2.822060 7.124886 4.814847 3.506072 0.000000 36 H 7.851671 8.718829 8.589390 5.264569 5.207350 37 H 9.126875 8.297944 9.263164 5.657302 6.806042 38 H 11.029160 9.025697 10.875230 7.038933 8.934037 39 H 9.456530 7.310849 9.459534 5.028770 8.083677 40 H 7.142080 6.411545 7.557793 2.781631 5.630660 41 H 3.363022 5.301003 4.159847 3.175947 4.518451 42 H 3.383933 8.049193 4.813681 6.931871 6.047472 43 H 2.131760 8.058592 4.140108 6.556103 4.556138 44 H 2.785540 5.155751 2.705623 3.635896 2.578560 45 H 4.092608 4.583710 3.796955 2.550768 3.021600 46 H 4.245171 7.382248 6.227251 2.679909 3.059485 47 H 4.435598 8.574532 6.849000 3.916086 2.519364 48 H 3.077758 7.890653 5.746823 3.777893 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318243 0.000000 38 H 4.710409 2.458445 0.000000 39 H 6.280008 4.949500 4.293819 0.000000 40 H 4.740650 4.289741 4.949694 2.472888 0.000000 41 H 8.232531 8.831797 10.124623 7.389898 5.487421 42 H 11.088048 12.237891 13.925091 11.616310 9.525990 43 H 9.708398 11.138125 13.116449 11.561543 9.251127 44 H 6.066311 7.098661 9.049514 8.302187 6.116845 45 H 4.852505 5.510484 7.327762 6.672211 4.604593 46 H 5.807949 6.890407 8.470678 6.393374 4.055644 47 H 5.354498 6.961481 8.862542 7.537743 5.147841 48 H 6.693429 8.112307 9.930218 8.103174 5.716245 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458666 5.951109 4.496250 0.000000 45 H 4.572981 7.182440 6.060081 1.771719 0.000000 46 H 3.492032 6.395905 6.057944 4.764046 4.401443 47 H 4.896172 6.880270 5.993629 4.925799 4.822364 48 H 3.557667 5.141870 4.557529 4.424712 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724176 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208917284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000041 0.000002 -0.000008 Rot= 1.000000 -0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2789 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2599 483. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000130 -0.000000555 -0.000000501 2 9 0.000000113 -0.000000099 -0.000000115 3 9 0.000000784 0.000000805 0.000000324 4 8 0.000000342 0.000000082 0.000000195 5 7 -0.000000560 0.000000385 0.000000434 6 7 -0.000000193 0.000000137 0.000000264 7 7 -0.000000220 0.000000289 0.000000608 8 7 -0.000000142 -0.000000146 -0.000000379 9 7 -0.000000491 -0.000000108 -0.000000012 10 6 -0.000000507 0.000000546 0.000001065 11 6 -0.000000575 0.000000042 0.000000671 12 6 -0.000000144 -0.000000104 -0.000000012 13 6 -0.000000055 0.000000197 0.000000092 14 6 0.000000297 -0.000000095 -0.000000251 15 6 0.000000408 -0.000000018 -0.000000364 16 6 0.000000137 -0.000000455 -0.000000227 17 6 -0.000000267 -0.000000552 -0.000000532 18 6 -0.000000084 -0.000000435 -0.000000341 19 6 -0.000000131 -0.000000295 0.000000207 20 6 -0.000000195 -0.000000329 -0.000000254 21 6 -0.000000415 -0.000000578 -0.000000238 22 6 -0.000000581 -0.000000417 -0.000000232 23 6 -0.000000288 -0.000000265 -0.000000044 24 6 -0.000000142 -0.000000006 -0.000000153 25 6 0.000000077 -0.000000102 -0.000000154 26 6 0.000000211 0.000000267 0.000000081 27 6 0.000000528 0.000000403 0.000000168 28 6 0.000000383 0.000000648 0.000000402 29 6 0.000000564 0.000000550 0.000000106 30 6 0.000000415 0.000000272 0.000000076 31 6 0.000000183 0.000000154 -0.000000011 32 1 -0.000000540 0.000000483 0.000000873 33 1 -0.000000267 0.000000344 0.000000468 34 1 0.000000151 0.000000128 0.000000012 35 1 0.000000074 -0.000000205 -0.000000346 36 1 -0.000000325 -0.000000780 -0.000000610 37 1 -0.000000520 -0.000000741 -0.000000338 38 1 -0.000000630 -0.000000629 -0.000000193 39 1 0.000000088 0.000000104 0.000000055 40 1 0.000000153 0.000000013 -0.000000046 41 1 0.000000417 0.000000572 0.000000262 42 1 0.000000623 0.000000644 0.000000268 43 1 0.000000316 0.000000224 0.000000008 44 1 -0.000000307 -0.000000123 0.000000024 45 1 -0.000000360 -0.000000160 0.000000028 46 1 0.000000581 0.000000084 -0.000000319 47 1 0.000000585 -0.000000197 -0.000000600 48 1 0.000000638 0.000000025 -0.000000420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001065 RMS 0.000000378 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 0.000000068 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 49 DE= 2.55D-11 DEPred=-1.86D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00255 0.00268 0.00307 0.00376 0.00794 Eigenvalues --- 0.01004 0.01145 0.01381 0.01626 0.01695 Eigenvalues --- 0.01822 0.01929 0.01992 0.02123 0.02130 Eigenvalues --- 0.02173 0.02179 0.02209 0.02223 0.02231 Eigenvalues --- 0.02235 0.02239 0.02248 0.02258 0.02264 Eigenvalues --- 0.02276 0.02296 0.02302 0.02312 0.02340 Eigenvalues --- 0.02502 0.02563 0.02591 0.03206 0.03440 Eigenvalues --- 0.04374 0.04741 0.04965 0.05126 0.05476 Eigenvalues --- 0.05585 0.05659 0.05989 0.06535 0.06763 Eigenvalues --- 0.07266 0.08242 0.08951 0.09547 0.12717 Eigenvalues --- 0.15517 0.15813 0.15918 0.15997 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16009 0.16017 Eigenvalues --- 0.16033 0.16077 0.16760 0.17213 0.17531 Eigenvalues --- 0.19167 0.19649 0.21086 0.21981 0.22093 Eigenvalues --- 0.22373 0.22992 0.23404 0.23605 0.23718 Eigenvalues --- 0.24103 0.24648 0.24953 0.24979 0.25026 Eigenvalues --- 0.25093 0.25326 0.25861 0.26008 0.26897 Eigenvalues --- 0.28079 0.28917 0.29513 0.30377 0.31006 Eigenvalues --- 0.32726 0.33885 0.34165 0.34566 0.34726 Eigenvalues --- 0.34818 0.34904 0.34985 0.35063 0.35467 Eigenvalues --- 0.35480 0.35533 0.35570 0.35594 0.35670 Eigenvalues --- 0.35856 0.35910 0.36088 0.36247 0.36577 Eigenvalues --- 0.39333 0.39646 0.40567 0.42292 0.42779 Eigenvalues --- 0.43430 0.44064 0.46101 0.46292 0.46888 Eigenvalues --- 0.47124 0.47291 0.47367 0.47869 0.48301 Eigenvalues --- 0.48478 0.48755 0.50175 0.51951 0.52366 Eigenvalues --- 0.53062 0.53938 0.55549 0.59436 0.62441 Eigenvalues --- 0.66605 0.82590 1.30550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-9.74943098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.54826624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96172 0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20805 -0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 0.00000 0.00000 1.92442 A23 1.86680 0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 -0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88258 A30 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 0.00000 0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 -0.00000 0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 -0.00000 0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 -0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 0.00000 0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A55 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A57 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A58 2.09651 -0.00000 0.00000 0.00000 0.00000 2.09652 A59 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 0.00000 0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 -0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A71 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06293 A76 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A78 2.07881 0.00000 0.00000 0.00000 0.00000 2.07881 A79 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A80 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A81 2.07909 -0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05299 0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A84 3.14007 0.00000 0.00000 -0.00000 -0.00000 3.14007 A85 3.14369 0.00000 0.00000 0.00000 0.00000 3.14369 D1 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D2 3.11415 -0.00000 0.00000 -0.00001 -0.00001 3.11414 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11222 0.00000 0.00000 -0.00000 -0.00000 -3.11223 D5 1.22001 0.00000 0.00000 -0.00000 -0.00000 1.22001 D6 -0.89178 -0.00000 0.00000 -0.00000 -0.00000 -0.89178 D7 -2.98790 0.00000 0.00000 -0.00000 -0.00000 -2.98790 D8 0.00233 0.00000 0.00000 0.00001 0.00001 0.00234 D9 3.11247 0.00000 0.00000 -0.00001 -0.00001 3.11246 D10 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D11 -3.13854 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0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.701976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972951 7.928207 6.664838 2 9 0 -2.016160 10.804518 2.820270 3 9 0 2.344728 9.414224 -0.075979 4 8 0 1.087822 8.427468 4.442851 5 7 0 1.127868 11.183917 5.098874 6 7 0 2.113236 10.903743 5.981233 7 7 0 2.743725 12.571454 4.596186 8 7 0 -0.486057 7.382806 6.488528 9 7 0 3.760046 4.253328 12.002150 10 6 0 3.054938 11.759004 5.639453 11 6 0 1.526722 12.177228 4.283532 12 6 0 -0.105711 10.428694 5.104396 13 6 0 -0.056828 9.192877 4.166630 14 6 0 -1.345890 8.330528 4.365785 15 6 0 -1.351026 7.105475 3.440798 16 6 0 -1.469455 7.876124 5.796973 17 6 0 -2.189801 7.236962 8.030573 18 6 0 -0.870086 7.019978 7.764927 19 6 0 2.981406 4.724915 11.288177 20 6 0 0.124258 6.439273 8.684713 21 6 0 -0.111599 6.383506 10.062084 22 6 0 0.818867 5.820902 10.917627 23 6 0 2.013444 5.307996 10.404198 24 6 0 2.264015 5.367366 9.031248 25 6 0 1.324904 5.929152 8.183008 26 6 0 0.055930 9.654896 2.717219 27 6 0 1.166441 9.314375 1.949501 28 6 0 1.262911 9.758376 0.642232 29 6 0 0.289381 10.541631 0.048761 30 6 0 -0.823596 10.889374 0.803619 31 6 0 -0.916903 10.443662 2.108419 32 1 0 3.998580 11.804266 6.164309 33 1 0 0.904321 12.576065 3.495498 34 1 0 0.953506 8.014722 5.316070 35 1 0 -2.208351 8.957938 4.130504 36 1 0 -2.739666 7.013061 8.931715 37 1 0 -1.023532 6.799235 10.475484 38 1 0 0.630515 5.783476 11.984223 39 1 0 3.191755 4.971238 8.635013 40 1 0 1.514488 5.971118 7.117721 41 1 0 1.950164 8.707150 2.381134 42 1 0 0.405459 10.868375 -0.977351 43 1 0 -1.620075 11.499988 0.395491 44 1 0 -0.926494 11.086845 4.818665 45 1 0 -0.258432 10.105051 6.133488 46 1 0 -0.459445 6.501169 3.614692 47 1 0 -2.233433 6.489525 3.626996 48 1 0 -1.363302 7.411826 2.393486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895847 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655788 4.232947 4.793050 0.000000 5 N 5.465218 3.901396 5.602827 2.833722 0.000000 6 N 5.932152 5.201292 6.241960 3.090312 1.352037 7 N 7.649800 5.378889 5.653002 4.465215 2.188366 8 N 2.552095 5.244564 7.431874 2.784458 4.357102 9 N 9.344778 12.672394 13.210570 9.039205 10.129988 10 C 7.215391 5.880040 6.218405 4.049757 2.082439 11 C 6.631128 4.071545 5.225769 3.778718 1.345560 12 C 4.111992 3.001381 5.819802 2.422203 1.446413 13 C 4.042797 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993076 5.875741 2.436861 3.846911 15 C 3.701616 3.809249 5.599700 2.949535 5.052506 16 C 1.736779 4.211311 7.169750 2.945724 4.263205 17 C 1.719411 6.317030 9.540368 5.003185 5.931293 18 C 2.541086 6.331340 8.806091 4.104950 5.332734 19 C 8.190892 11.560394 12.310119 8.009560 9.135743 20 C 3.986166 7.617640 9.514754 4.782758 6.031345 21 C 4.702629 8.695779 10.862740 6.098539 7.015247 22 C 6.074935 9.921744 11.666173 6.984931 7.919300 23 C 6.761099 10.196344 11.260772 6.791579 7.966000 24 C 6.291551 9.298321 9.966201 5.639241 7.112430 25 C 4.977210 7.980656 9.022008 4.504061 6.096168 26 C 5.266808 2.371879 3.619182 2.355670 3.026423 27 C 6.425763 3.620458 2.345400 2.647561 3.662680 28 C 7.587083 4.073152 1.343353 4.030717 4.681032 29 C 7.825936 3.614677 2.347564 4.941175 5.159382 30 C 6.909567 2.344417 3.603893 4.791504 4.726963 31 C 5.596052 1.358424 4.058273 3.678794 3.697551 32 H 7.992285 6.954077 6.883946 4.778985 3.124256 33 H 6.832316 3.481885 4.982716 4.259343 2.135149 34 H 4.152556 4.778168 5.741802 0.975147 3.181410 35 H 2.840388 2.272336 6.215563 3.353164 4.125903 36 H 2.455737 7.228303 10.618625 6.066309 6.858901 37 H 4.426718 8.696546 11.380541 6.595576 7.263738 38 H 6.773529 10.779322 12.710993 8.004506 8.764711 39 H 7.115396 9.744782 9.815242 5.826345 7.440517 40 H 4.916544 7.368535 8.018329 3.656587 5.603436 41 H 6.572208 4.508162 2.587092 2.252228 3.767845 42 H 8.857838 4.504469 2.586076 5.983497 6.127148 43 H 7.341158 2.553452 4.504704 5.757969 5.456455 44 H 4.192056 2.293613 6.120139 3.357229 2.075655 45 H 3.519886 3.815269 6.768395 2.735861 2.038678 46 H 4.202087 4.644705 5.474517 2.605861 5.162411 47 H 3.441682 4.395132 6.574606 3.930900 5.958362 48 H 4.593699 3.481197 4.884398 3.352527 5.268181 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405754 6.398008 0.000000 9 N 9.120934 11.183578 7.630403 0.000000 10 C 1.317228 1.358431 5.693038 9.864900 0.000000 11 C 2.201806 1.316915 5.647988 11.285078 2.085397 12 C 2.432743 3.601247 3.367183 10.032858 3.470694 13 C 3.305907 4.409353 2.975198 10.018135 4.293868 14 C 4.603982 5.896057 2.478614 10.050284 5.722234 15 C 5.734261 6.926675 3.180211 10.370850 6.775097 16 C 4.694262 6.421751 1.299493 8.886875 5.964201 17 C 6.013418 8.036883 2.302590 7.750882 7.326227 18 C 5.212044 7.342985 1.381418 6.859047 6.510132 19 C 8.191172 10.315397 6.490325 1.156906 9.021746 20 C 5.585367 7.821848 2.466975 5.385415 6.794265 21 C 6.483500 8.736110 3.729494 4.826090 7.647392 22 C 7.202683 9.446462 4.874350 3.504855 8.253496 23 C 7.133370 9.328672 5.087712 2.591600 8.087213 24 C 6.322720 8.473415 4.253271 3.507912 7.278933 25 C 5.496893 7.681049 2.874709 4.829508 6.591651 26 C 4.055355 4.388743 4.436092 11.362541 4.686232 27 C 4.435919 4.483451 5.202353 11.549751 4.812316 28 C 5.526287 5.073458 6.548389 12.868138 5.673279 29 C 6.217056 5.551851 7.214574 13.945313 6.355009 30 C 5.952552 5.471631 6.687910 13.800506 6.259759 31 C 4.938836 4.910874 5.360953 12.572986 5.474838 32 H 2.097376 2.149941 6.306060 9.547458 1.080732 33 H 3.230637 2.143582 6.153155 12.238719 3.144724 34 H 3.183371 4.948426 1.961203 8.168747 4.305838 35 H 5.087972 6.147960 3.317772 10.941568 6.150212 36 H 6.884286 8.930851 3.344343 7.699996 8.181711 37 H 6.847232 9.059628 4.065127 5.629828 8.038682 38 H 8.028168 10.253067 5.831574 3.483624 9.046594 39 H 6.587896 8.618360 4.893808 3.489406 7.420638 40 H 5.097145 7.171721 2.528028 5.643667 6.169107 41 H 4.220464 4.524272 4.955778 10.755284 4.599020 42 H 7.165168 6.279513 8.287541 14.949232 7.182970 43 H 6.744897 6.151149 7.440584 14.702867 7.030077 44 H 3.259608 3.965359 4.086849 10.966452 4.120351 45 H 2.507169 4.178443 2.754721 9.210430 3.736048 46 H 5.621553 6.933397 3.006147 9.654343 6.640435 47 H 6.627312 7.918414 3.469818 10.538764 7.732028 48 H 6.095222 6.952792 4.188051 11.338043 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380480 1.552108 0.000000 14 C 4.801641 2.546741 1.563646 0.000000 15 C 5.891885 3.919458 2.561060 1.535051 0.000000 16 C 5.455920 2.975747 2.527325 1.506669 2.481831 17 C 7.229044 4.805527 4.827549 3.916471 4.667640 18 C 6.667985 4.391132 4.281427 3.673976 4.351632 19 C 10.330447 8.961169 8.939239 8.924430 9.274610 20 C 7.366236 5.365355 5.294166 4.938757 5.488071 21 C 8.345237 6.398613 6.530846 6.145095 6.774869 22 C 9.214942 7.475309 7.596909 7.342414 7.890598 23 C 9.213349 7.668134 7.634500 7.542100 7.939744 24 C 8.334184 6.830286 6.609489 6.601386 6.880601 25 C 7.367842 5.636523 5.356526 5.241273 5.570717 26 C 3.313415 2.514658 1.525440 2.537089 3.000440 27 C 3.711257 3.579587 2.535116 3.621904 3.666176 28 C 4.379441 4.715227 3.805638 4.765442 4.658596 29 C 4.705259 5.072307 4.346935 5.118572 5.099414 30 C 4.392306 4.384549 3.843941 4.416957 4.642282 31 C 3.702387 3.103890 2.557425 3.121708 3.620385 32 H 3.128339 4.456548 5.220767 6.623059 7.623282 33 H 1.080486 2.867040 3.580529 4.883178 5.917511 34 H 4.326796 2.644619 1.931330 2.507987 3.107128 35 H 4.933357 2.744573 2.164614 1.092171 2.154604 36 H 8.153299 5.766510 5.886871 4.952378 5.664542 37 H 8.588764 6.547057 6.816573 6.306917 7.048960 38 H 10.049074 8.333793 8.556355 8.272500 8.869290 39 H 8.581027 7.288510 6.952840 7.078232 7.222998 40 H 6.822651 5.152524 4.643027 4.617546 4.797676 41 H 3.979932 3.821844 2.729824 3.865831 3.819176 42 H 5.535992 6.119008 5.429691 6.169035 6.063390 43 H 5.047559 5.061103 4.689136 5.087621 5.353319 44 H 2.737439 1.090178 2.183709 2.824584 4.234389 45 H 3.301974 1.089541 2.177438 2.730617 4.176338 46 H 6.050607 4.215424 2.777054 2.167137 1.091028 47 H 6.849800 4.714548 3.512396 2.173208 1.092111 48 H 5.885029 4.246418 2.832501 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432364 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607855 5.702157 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718353 3.028919 2.501466 3.717648 1.398531 22 C 5.973396 4.403679 3.772250 2.452564 2.418837 23 C 6.320791 5.198296 4.267480 1.434696 2.793823 24 C 5.540144 4.932871 3.762616 2.453798 2.418188 25 C 4.158402 3.753233 2.486498 3.719713 1.397671 26 C 3.869846 6.254714 5.768852 10.311375 6.779077 27 C 4.880528 7.249789 6.575019 10.562581 7.396989 28 C 6.130257 8.536178 7.923464 11.900635 8.774650 29 C 6.575741 8.987575 8.560702 12.938534 9.562231 30 C 5.867741 8.211911 7.964558 12.743805 9.100190 31 C 4.528023 6.853838 6.612101 11.496471 7.769606 32 H 6.742747 7.914497 7.011084 8.798061 7.081382 33 H 5.746394 7.658101 7.228184 11.255252 8.074445 34 H 2.474109 4.225378 3.211215 7.113458 3.810177 35 H 2.119766 4.262938 4.330781 9.802262 5.703118 36 H 3.490691 1.079139 2.203809 6.596907 2.931262 37 H 4.821515 2.743971 2.723857 4.582881 2.157279 38 H 6.860839 5.069335 4.645773 2.670528 3.401931 39 H 6.182210 5.870264 4.631732 2.672864 3.401050 40 H 3.778536 4.019629 2.684245 4.593210 2.146479 41 H 4.904319 7.156599 6.307581 9.811069 6.943508 42 H 7.639393 10.053120 9.636628 13.957822 10.632568 43 H 6.506234 8.763130 8.656879 13.628128 9.867357 44 H 3.400091 5.170483 5.022255 9.879293 6.135987 45 H 2.558893 3.943989 3.543076 8.124853 4.482536 46 H 2.770013 4.799534 4.202646 8.595167 5.103885 47 H 2.686097 4.466772 4.388913 9.434092 5.580477 48 H 3.436651 5.700038 5.408252 10.257267 6.537449 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042207 9.084507 9.045278 7.945156 6.735452 27 C 8.719942 9.630808 9.394168 8.181362 7.095171 28 C 10.100131 11.012930 10.754774 9.521490 8.457547 29 C 10.849766 11.861614 11.730235 10.552595 9.408148 30 C 10.321287 11.431546 11.461749 10.378815 9.147417 31 C 8.966280 10.098760 10.187343 9.154921 7.893486 32 H 7.840336 8.276790 8.007431 7.256840 6.763184 33 H 9.082948 10.036311 10.088861 9.190138 8.144390 34 H 5.130299 6.017344 5.859939 4.746417 3.564671 35 H 6.797625 8.066603 8.396718 7.543974 6.170917 36 H 2.929302 4.245968 5.259991 5.268305 4.272722 37 H 1.084137 2.132383 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285359 9.081958 8.713656 7.448266 6.462968 42 H 11.926883 12.928202 12.768833 11.570972 10.447654 43 H 11.040694 12.203107 12.317364 11.281467 10.017611 44 H 7.090762 8.244621 8.557834 7.787017 6.556630 45 H 5.413439 6.511720 6.812645 6.099624 4.913819 46 H 6.457840 7.445113 7.323676 6.167805 4.937673 47 H 6.776708 7.932017 8.084704 7.119846 5.808013 48 H 7.837832 8.941694 8.944274 7.835632 6.553117 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426562 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660981 5.655544 6.493295 7.263079 7.268247 33 H 3.139859 3.619038 4.026051 4.049329 3.616191 34 H 3.201536 3.615000 4.998081 5.879700 5.637723 35 H 2.758640 4.033986 4.985820 5.040573 4.088539 36 H 7.308530 8.324964 9.605878 10.026605 9.206686 37 H 8.337308 9.155015 10.520322 11.155528 10.503056 38 H 10.059593 10.651296 12.034971 12.853469 12.377017 39 H 8.172536 8.225620 9.514289 10.638458 10.605570 40 H 5.921319 6.165144 7.505902 8.506507 8.338091 41 H 2.144597 1.081320 2.145035 3.400513 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726116 3.969147 4.899073 4.952534 4.021216 45 H 3.460109 4.490121 5.708639 6.124916 5.416833 46 H 3.319196 3.651095 4.734071 5.440767 5.224087 47 H 4.011041 4.727886 5.640800 5.965561 5.414588 48 H 2.674021 3.196312 3.933215 4.245560 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516399 0.000000 33 H 3.128576 4.158445 0.000000 34 H 4.437026 4.934838 4.911491 0.000000 35 H 2.822063 7.124881 4.814852 3.506075 0.000000 36 H 7.851678 8.718838 8.589418 5.264573 5.207347 37 H 9.126938 8.298082 9.263292 5.657353 6.806068 38 H 11.029204 9.025806 10.875325 7.038967 8.934051 39 H 9.456475 7.310651 9.459406 5.028712 8.083658 40 H 7.142017 6.411343 7.557653 2.781540 5.630638 41 H 3.363023 5.300995 4.159820 3.175945 4.518455 42 H 3.383933 8.049206 4.813673 6.931871 6.047475 43 H 2.131760 8.058606 4.140117 6.556103 4.556140 44 H 2.785536 5.155755 2.705630 3.635897 2.578559 45 H 4.092606 4.583715 3.796959 2.550773 3.021588 46 H 4.245159 7.382234 6.227233 2.679918 3.059485 47 H 4.435597 8.574521 6.848997 3.916092 2.519368 48 H 3.077753 7.890654 5.746818 3.777907 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318202 0.000000 38 H 4.710393 2.458441 0.000000 39 H 6.280034 4.949500 4.293819 0.000000 40 H 4.740680 4.289743 4.949693 2.472886 0.000000 41 H 8.232530 8.831846 10.124656 7.389830 5.487343 42 H 11.088050 12.237947 13.925130 11.616248 9.525925 43 H 9.708405 11.138187 13.116493 11.561489 9.251068 44 H 6.066340 7.098775 9.049598 8.302117 6.116757 45 H 4.852524 5.510601 7.327847 6.672141 4.604494 46 H 5.807940 6.890392 8.470664 6.393401 4.055684 47 H 5.354475 6.961434 8.862502 7.537778 5.147894 48 H 6.693418 8.112300 9.930210 8.103190 5.716267 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458662 5.951103 4.496244 0.000000 45 H 4.572984 7.182440 6.060077 1.771718 0.000000 46 H 3.492024 6.395890 6.057930 4.764044 4.401444 47 H 4.896173 6.880268 5.993627 4.925801 4.822360 48 H 3.557678 5.141866 4.557519 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5213128117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000055 -0.000013 0.000021 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1112 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3138 1505. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 0.000000195 -0.000000685 -0.000000672 2 9 0.000000011 -0.000000052 -0.000000031 3 9 0.000000491 0.000000929 0.000000572 4 8 -0.000000285 0.000000418 0.000000046 5 7 0.000000299 -0.000000535 0.000000513 6 7 -0.000001031 0.000000487 0.000000458 7 7 -0.000000734 0.000000698 0.000000941 8 7 0.000000284 -0.000000426 0.000000154 9 7 -0.000000235 -0.000000245 0.000000224 10 6 -0.000000402 0.000000032 0.000000428 11 6 -0.000000008 0.000000814 0.000000489 12 6 -0.000000344 0.000000220 0.000000430 13 6 0.000000590 -0.000000153 -0.000000201 14 6 0.000000057 -0.000000228 -0.000000322 15 6 0.000000827 -0.000000115 -0.000000472 16 6 -0.000000264 -0.000000066 -0.000000570 17 6 -0.000000060 -0.000000735 -0.000000260 18 6 -0.000000253 -0.000000307 -0.000000539 19 6 -0.000000485 -0.000000102 -0.000000089 20 6 -0.000000156 -0.000000388 -0.000000163 21 6 -0.000000404 -0.000000533 -0.000000394 22 6 -0.000000263 -0.000000550 -0.000000122 23 6 -0.000000385 -0.000000187 -0.000000209 24 6 0.000000045 -0.000000162 0.000000133 25 6 -0.000000301 -0.000000002 0.000000016 26 6 0.000000269 0.000000254 0.000000039 27 6 0.000000155 0.000000603 0.000000254 28 6 0.000000943 0.000000459 -0.000000111 29 6 0.000000465 0.000000562 0.000000426 30 6 0.000000275 0.000000328 -0.000000010 31 6 0.000000355 -0.000000026 0.000000026 32 1 -0.000000629 0.000000439 0.000000886 33 1 -0.000000351 0.000000121 0.000000448 34 1 -0.000000100 0.000000114 0.000000090 35 1 0.000000262 -0.000000259 -0.000000423 36 1 -0.000000283 -0.000000814 -0.000000573 37 1 -0.000000547 -0.000000617 -0.000000474 38 1 -0.000000537 -0.000000607 -0.000000286 39 1 -0.000000072 0.000000104 0.000000135 40 1 0.000000035 0.000000008 -0.000000141 41 1 0.000000466 0.000000490 0.000000240 42 1 0.000000661 0.000000649 0.000000179 43 1 0.000000395 0.000000210 -0.000000040 44 1 -0.000000233 -0.000000090 0.000000042 45 1 -0.000000256 -0.000000139 0.000000089 46 1 0.000000457 0.000000084 -0.000000334 47 1 0.000000474 -0.000000179 -0.000000560 48 1 0.000000603 0.000000178 -0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001031 RMS 0.000000410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000649 RMS 0.000000110 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 50 DE= -4.55D-12 DEPred=-4.70D-11 R= 9.67D-02 Trust test= 9.67D-02 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00236 0.00281 0.00305 0.00399 0.00791 Eigenvalues --- 0.01002 0.01142 0.01391 0.01632 0.01684 Eigenvalues --- 0.01822 0.01929 0.01998 0.02123 0.02130 Eigenvalues --- 0.02176 0.02181 0.02210 0.02223 0.02232 Eigenvalues --- 0.02236 0.02239 0.02248 0.02260 0.02264 Eigenvalues --- 0.02276 0.02296 0.02302 0.02314 0.02336 Eigenvalues --- 0.02504 0.02567 0.02590 0.03208 0.03442 Eigenvalues --- 0.04359 0.04759 0.04974 0.05124 0.05476 Eigenvalues --- 0.05585 0.05660 0.05986 0.06544 0.06740 Eigenvalues --- 0.07261 0.08241 0.09029 0.09527 0.12704 Eigenvalues --- 0.15506 0.15836 0.15916 0.15998 0.15999 Eigenvalues --- 0.16001 0.16001 0.16004 0.16008 0.16016 Eigenvalues --- 0.16032 0.16072 0.16789 0.17253 0.17556 Eigenvalues --- 0.19197 0.19620 0.21095 0.22020 0.22215 Eigenvalues --- 0.22394 0.22999 0.23419 0.23603 0.23715 Eigenvalues --- 0.24081 0.24647 0.24943 0.24979 0.25012 Eigenvalues --- 0.25105 0.25361 0.25861 0.26023 0.26873 Eigenvalues --- 0.28102 0.28910 0.29511 0.30382 0.31020 Eigenvalues --- 0.32706 0.33744 0.34220 0.34576 0.34728 Eigenvalues --- 0.34771 0.34916 0.34977 0.35060 0.35478 Eigenvalues --- 0.35511 0.35533 0.35570 0.35594 0.35672 Eigenvalues --- 0.35865 0.35913 0.36090 0.36224 0.36788 Eigenvalues --- 0.39294 0.39671 0.40504 0.42307 0.42786 Eigenvalues --- 0.43424 0.44039 0.46099 0.46260 0.46889 Eigenvalues --- 0.47125 0.47290 0.47380 0.47835 0.48268 Eigenvalues --- 0.48486 0.48791 0.50198 0.51930 0.52386 Eigenvalues --- 0.53073 0.53943 0.55579 0.59476 0.62552 Eigenvalues --- 0.66423 0.84422 1.30644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-9.49434840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35757411D-03 Quartic linear search produced a step of -0.49756. Iteration 1 RMS(Cart)= 0.00002480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 0.00000 2.48920 R11 2.56706 0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 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-0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.195798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972947 7.928203 6.664834 2 9 0 -2.016160 10.804514 2.820272 3 9 0 2.344733 9.414236 -0.075978 4 8 0 1.087824 8.427466 4.442850 5 7 0 1.127864 11.183916 5.098875 6 7 0 2.113234 10.903745 5.981232 7 7 0 2.743707 12.571474 4.596200 8 7 0 -0.486054 7.382797 6.488523 9 7 0 3.760041 4.253326 12.002153 10 6 0 3.054929 11.759017 5.639458 11 6 0 1.526707 12.177239 4.283543 12 6 0 -0.105712 10.428689 5.104398 13 6 0 -0.056826 9.192874 4.166629 14 6 0 -1.345887 8.330521 4.365780 15 6 0 -1.351017 7.105469 3.440792 16 6 0 -1.469453 7.876117 5.796968 17 6 0 -2.189798 7.236961 8.030571 18 6 0 -0.870083 7.019974 7.764923 19 6 0 2.981402 4.724912 11.288179 20 6 0 0.124259 6.439270 8.684711 21 6 0 -0.111579 6.383547 10.062087 22 6 0 0.818886 5.820944 10.917632 23 6 0 2.013442 5.307994 10.404198 24 6 0 2.263994 5.367320 9.031243 25 6 0 1.324885 5.929106 8.183001 26 6 0 0.055933 9.654896 2.717219 27 6 0 1.166444 9.314379 1.949500 28 6 0 1.262914 9.758384 0.642233 29 6 0 0.289384 10.541639 0.048764 30 6 0 -0.823596 10.889377 0.803622 31 6 0 -0.916902 10.443662 2.108420 32 1 0 3.998571 11.804283 6.164314 33 1 0 0.904302 12.576077 3.495513 34 1 0 0.953506 8.014716 5.316066 35 1 0 -2.208348 8.957929 4.130497 36 1 0 -2.739661 7.013062 8.931714 37 1 0 -1.023495 6.799314 10.475487 38 1 0 0.630550 5.783552 11.984231 39 1 0 3.191718 4.971156 8.635006 40 1 0 1.514453 5.971039 7.117710 41 1 0 1.950168 8.707154 2.381133 42 1 0 0.405462 10.868385 -0.977348 43 1 0 -1.620075 11.499990 0.395494 44 1 0 -0.926498 11.086837 4.818670 45 1 0 -0.258430 10.105042 6.133490 46 1 0 -0.459438 6.501162 3.614690 47 1 0 -2.233425 6.489520 3.626984 48 1 0 -1.363287 7.411822 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895842 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655786 4.232946 4.793051 0.000000 5 N 5.465213 3.901393 5.602825 2.833724 0.000000 6 N 5.932149 5.201289 6.241956 3.090314 1.352036 7 N 7.649794 5.378885 5.653016 4.465229 2.188366 8 N 2.552095 5.244562 7.431875 2.784458 4.357104 9 N 9.344776 12.672392 13.210577 9.039207 10.129989 10 C 7.215388 5.880037 6.218407 4.049766 2.082438 11 C 6.631120 4.071541 5.225780 3.778729 1.345561 12 C 4.111985 3.001381 5.819802 2.422203 1.446413 13 C 4.042794 2.872117 4.880184 1.404411 2.497364 14 C 2.845142 2.993076 5.875740 2.436860 3.846912 15 C 3.701621 3.809251 5.599700 2.949532 5.052507 16 C 1.736779 4.211309 7.169750 2.945723 4.263206 17 C 1.719412 6.317025 9.540368 5.003184 5.931288 18 C 2.541085 6.331335 8.806092 4.104949 5.332731 19 C 8.190890 11.560391 12.310125 8.009562 9.135744 20 C 3.986165 7.617637 9.514756 4.782757 6.031344 21 C 4.702629 8.695761 10.862730 6.098524 7.015214 22 C 6.074934 9.921728 11.666165 6.984919 7.919272 23 C 6.761096 10.196341 11.260776 6.791580 7.966001 24 C 6.291548 9.298332 9.966219 5.639258 7.112461 25 C 4.977206 7.980668 9.022026 4.504080 6.096202 26 C 5.266806 2.371879 3.619182 2.355671 3.026421 27 C 6.425762 3.620458 2.345400 2.647562 3.662679 28 C 7.587082 4.073153 1.343353 4.030718 4.681030 29 C 7.825933 3.614677 2.347564 4.941176 5.159379 30 C 6.909564 2.344417 3.603893 4.791504 4.726960 31 C 5.596048 1.358424 4.058273 3.678794 3.697549 32 H 7.992282 6.954074 6.883948 4.778993 3.124255 33 H 6.832304 3.481879 4.982733 4.259354 2.135149 34 H 4.152552 4.778167 5.741804 0.975147 3.181416 35 H 2.840389 2.272335 6.215561 3.353163 4.125904 36 H 2.455739 7.228298 10.618626 6.066307 6.858894 37 H 4.426718 8.696513 11.380518 6.595549 7.263680 38 H 6.773530 10.779299 12.710977 8.004487 8.764666 39 H 7.115392 9.744803 9.815273 5.826373 7.440571 40 H 4.916539 7.368561 8.018361 3.656627 5.603502 41 H 6.572208 4.508162 2.587091 2.252229 3.767846 42 H 8.857836 4.504470 2.586076 5.983497 6.127145 43 H 7.341155 2.553452 4.504704 5.757969 5.456452 44 H 4.192045 2.293614 6.120141 3.357229 2.075655 45 H 3.519881 3.815271 6.768394 2.735858 2.038678 46 H 4.202089 4.644710 5.474523 2.605862 5.162414 47 H 3.441691 4.395130 6.574605 3.930899 5.958363 48 H 4.593704 3.481200 4.884393 3.352520 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405759 6.398016 0.000000 9 N 9.120939 11.183589 7.630402 0.000000 10 C 1.317228 1.358431 5.693046 9.864911 0.000000 11 C 2.201806 1.316914 5.647993 11.285084 2.085397 12 C 2.432743 3.601248 3.367182 10.032855 3.470694 13 C 3.305907 4.409360 2.975198 10.018136 4.293872 14 C 4.603985 5.896062 2.478614 10.050284 5.722239 15 C 5.734262 6.926683 3.180210 10.370851 6.775101 16 C 4.694265 6.421755 1.299494 8.886875 5.964206 17 C 6.013416 8.036877 2.302590 7.750879 7.326224 18 C 5.212044 7.342985 1.381418 6.859046 6.510134 19 C 8.191177 10.315407 6.490324 1.156906 9.021756 20 C 5.585369 7.821851 2.466975 5.385415 6.794269 21 C 6.483467 8.736075 3.729489 4.826090 7.647358 22 C 7.202655 9.446433 4.874347 3.504855 8.253467 23 C 7.133374 9.328681 5.087712 2.591600 8.087221 24 C 6.322760 8.473463 4.253275 3.507912 7.278981 25 C 5.496937 7.681097 2.874714 4.829508 6.591701 26 C 4.055353 4.388750 4.436092 11.362543 4.686234 27 C 4.435916 4.483464 5.202354 11.549755 4.812320 28 C 5.526283 5.073469 6.548390 12.868142 5.673281 29 C 6.217051 5.551856 7.214574 13.945316 6.355007 30 C 5.952547 5.471631 6.687910 13.800508 6.259756 31 C 4.938833 4.910875 5.360953 12.572987 5.474836 32 H 2.097375 2.149941 6.306069 9.547471 1.080732 33 H 3.230636 2.143582 6.153158 12.238724 3.144724 34 H 3.183379 4.948442 1.961201 8.168749 4.305851 35 H 5.087974 6.147962 3.317773 10.941569 6.150215 36 H 6.884282 8.930843 3.344343 7.699991 8.181706 37 H 6.847171 9.059562 4.065118 5.629830 8.038617 38 H 8.028121 10.253015 5.831569 3.483623 9.046542 39 H 6.587962 8.618439 4.893814 3.489406 7.420719 40 H 5.097225 7.171807 2.528037 5.643668 6.169196 41 H 4.220464 4.524290 4.955779 10.755289 4.599027 42 H 7.165163 6.279517 8.287542 14.949236 7.182967 43 H 6.744892 6.151146 7.440583 14.702868 7.030072 44 H 3.259608 3.965356 4.086845 10.966446 4.120349 45 H 2.507169 4.178441 2.754719 9.210423 3.736047 46 H 5.621556 6.933411 3.006144 9.654341 6.640444 47 H 6.627316 7.918421 3.469821 10.538770 7.732034 48 H 6.095218 6.952797 4.188049 11.338042 6.996792 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801645 2.546742 1.563647 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975746 2.527324 1.506669 2.481832 17 C 7.229037 4.805520 4.827547 3.916472 4.667645 18 C 6.667983 4.391126 4.281425 3.673975 4.351634 19 C 10.330452 8.961165 8.939239 8.924430 9.274610 20 C 7.366236 5.365350 5.294165 4.938757 5.488073 21 C 8.345203 6.398584 6.530829 6.145090 6.774874 22 C 9.214914 7.475284 7.596895 7.342410 7.890603 23 C 9.213353 7.668130 7.634499 7.542099 7.939744 24 C 8.334222 6.830305 6.609504 6.601390 6.880597 25 C 7.367882 5.636546 5.356543 5.241278 5.570712 26 C 3.313422 2.514659 1.525440 2.537089 3.000440 27 C 3.711268 3.579588 2.535115 3.621904 3.666175 28 C 4.379450 4.715227 3.805638 4.765442 4.658597 29 C 4.705264 5.072307 4.346935 5.118572 5.099415 30 C 4.392307 4.384549 3.843940 4.416956 4.642284 31 C 3.702388 3.103890 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220770 6.623063 7.623287 33 H 1.080487 2.867040 3.580534 4.883181 5.917517 34 H 4.326808 2.644619 1.931329 2.507984 3.107122 35 H 4.933358 2.744575 2.164614 1.092171 2.154604 36 H 8.153289 5.766501 5.886869 4.952380 5.664548 37 H 8.588701 6.547006 6.816544 6.306905 7.048967 38 H 10.049027 8.333755 8.556335 8.272494 8.869297 39 H 8.581091 7.288545 6.952865 7.078240 7.222990 40 H 6.822725 5.152572 4.643061 4.617555 4.797664 41 H 3.979947 3.821845 2.729824 3.865831 3.819174 42 H 5.535996 6.119008 5.429691 6.169034 6.063391 43 H 5.047557 5.061103 4.689136 5.087621 5.353321 44 H 2.737436 1.090178 2.183709 2.824584 4.234389 45 H 3.301972 1.089541 2.177438 2.730620 4.176339 46 H 6.050619 4.215426 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173208 1.092111 48 H 5.885032 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718350 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540147 4.932866 3.762616 2.453798 2.418188 25 C 4.158405 3.753227 2.486497 3.719712 1.397670 26 C 3.869846 6.254712 5.768850 10.311376 6.779076 27 C 4.880528 7.249789 6.575019 10.562585 7.396990 28 C 6.130257 8.536178 7.923464 11.900639 8.774651 29 C 6.575740 8.987573 8.560701 12.938536 9.562231 30 C 5.867740 8.211909 7.964556 12.743806 9.100189 31 C 4.528022 6.853835 6.612098 11.496471 7.769605 32 H 6.742752 7.914496 7.011088 8.798074 7.081387 33 H 5.746393 7.658091 7.228180 11.255256 8.074443 34 H 2.474107 4.225375 3.211213 7.113460 3.810176 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490692 1.079139 2.203808 6.596902 2.931260 37 H 4.821507 2.743978 2.723855 4.582882 2.157279 38 H 6.860835 5.069338 4.645772 2.670527 3.401931 39 H 6.182214 5.870258 4.631731 2.672863 3.401049 40 H 3.778541 4.019620 2.684244 4.593211 2.146479 41 H 4.904320 7.156600 6.307581 9.811073 6.943510 42 H 7.639393 10.053119 9.636627 13.957825 10.632568 43 H 6.506233 8.763127 8.656877 13.628128 9.867355 44 H 3.400087 5.170471 5.022246 9.879287 6.135978 45 H 2.558893 3.943981 3.543069 8.124846 4.482528 46 H 2.770012 4.799536 4.202645 8.595166 5.103885 47 H 2.686100 4.466783 4.388920 9.434097 5.580484 48 H 3.436651 5.700043 5.408252 10.257265 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042193 9.084495 9.045278 7.945171 6.735468 27 C 8.719930 9.630798 9.394171 8.181380 7.095189 28 C 10.100119 11.012920 10.754777 9.521507 8.457565 29 C 10.849752 11.861603 11.730236 10.552611 9.408163 30 C 10.321271 11.431533 11.461749 10.378829 9.147432 31 C 8.966263 10.098746 10.187342 9.154934 7.893501 32 H 7.840302 8.276761 8.007442 7.256895 6.763238 33 H 9.082914 10.036282 10.088863 9.190171 8.144425 34 H 5.130285 6.017333 5.859940 4.746433 3.564689 35 H 6.797620 8.066598 8.396718 7.543980 6.170923 36 H 2.929308 4.245971 5.259986 5.268296 4.272712 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285348 9.081950 8.713660 7.448284 6.462987 42 H 11.926869 12.928191 12.768835 11.570987 10.447670 43 H 11.040678 12.203093 12.317363 11.281481 10.017625 44 H 7.090729 8.244593 8.557827 7.787033 6.556648 45 H 5.413406 6.511691 6.812637 6.099640 4.913840 46 H 6.457845 7.445117 7.323674 6.167797 4.937664 47 H 6.776726 7.932033 8.084709 7.119841 5.808006 48 H 7.837834 8.941696 8.944272 7.835627 6.553112 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660982 5.655547 6.493297 7.263077 7.268243 33 H 3.139867 3.619053 4.026065 4.049338 3.616194 34 H 3.201536 3.615001 4.998082 5.879700 5.637723 35 H 2.758638 4.033984 4.985818 5.040570 4.088537 36 H 7.308528 8.324964 9.605878 10.026603 9.206683 37 H 8.337280 9.154990 10.520297 11.155501 10.503026 38 H 10.059572 10.651279 12.034953 12.853449 12.376995 39 H 8.172562 8.225649 9.514318 10.638485 10.605596 40 H 5.921351 6.165178 7.505935 8.506537 8.338119 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899076 4.952536 4.021218 45 H 3.460110 4.490120 5.708639 6.124916 5.416834 46 H 3.319202 3.651101 4.734078 5.440774 5.224093 47 H 4.011040 4.727884 5.640798 5.965559 5.414586 48 H 2.674018 3.196307 3.933211 4.245558 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516397 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437025 4.934852 4.911502 0.000000 35 H 2.822061 7.124884 4.814851 3.506072 0.000000 36 H 7.851675 8.718834 8.589405 5.264570 5.207349 37 H 9.126907 8.298016 9.263230 5.657328 6.806056 38 H 11.029182 9.025752 10.875278 7.038950 8.934044 39 H 9.456500 7.310742 9.459465 5.028738 8.083667 40 H 7.142046 6.411438 7.557719 2.781582 5.630648 41 H 3.363022 5.301002 4.159837 3.175947 4.518453 42 H 3.383933 8.049203 4.813681 6.931871 6.047473 43 H 2.131760 8.058601 4.140115 6.556103 4.556138 44 H 2.785538 5.155753 2.705626 3.635897 2.578560 45 H 4.092607 4.583712 3.796957 2.550771 3.021594 46 H 4.245165 7.382243 6.227245 2.679913 3.059485 47 H 4.435595 8.574528 6.848999 3.916089 2.519365 48 H 3.077754 7.890653 5.746821 3.777899 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318221 0.000000 38 H 4.710400 2.458443 0.000000 39 H 6.280022 4.949500 4.293819 0.000000 40 H 4.740666 4.289742 4.949694 2.472887 0.000000 41 H 8.232530 8.831823 10.124640 7.389861 5.487379 42 H 11.088049 12.237920 13.925111 11.616276 9.525955 43 H 9.708402 11.138157 13.116471 11.561513 9.251095 44 H 6.066328 7.098721 9.049557 8.302148 6.116798 45 H 4.852516 5.510545 7.327805 6.672172 4.604539 46 H 5.807943 6.890398 8.470670 6.393389 4.055665 47 H 5.354487 6.961458 8.862524 7.537764 5.147872 48 H 6.693424 8.112303 9.930214 8.103182 5.716257 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951106 4.496247 0.000000 45 H 4.572983 7.182440 6.060079 1.771719 0.000000 46 H 3.492028 6.395897 6.057936 4.764045 4.401444 47 H 4.896172 6.880266 5.993625 4.925799 4.822363 48 H 3.557670 5.141865 4.557522 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210609579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000027 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3500 3351. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000009 -0.000000670 -0.000000533 2 9 0.000000039 -0.000000069 -0.000000081 3 9 0.000000651 0.000000857 0.000000444 4 8 0.000000071 0.000000232 0.000000065 5 7 -0.000000463 -0.000000096 0.000000390 6 7 -0.000000371 0.000000155 0.000000638 7 7 -0.000000549 0.000000168 0.000000899 8 7 0.000000176 -0.000000262 -0.000000303 9 7 -0.000000480 -0.000000092 -0.000000002 10 6 -0.000000492 0.000000623 0.000000521 11 6 0.000000042 0.000000684 0.000000452 12 6 -0.000000360 -0.000000035 0.000000201 13 6 0.000000287 -0.000000011 -0.000000016 14 6 0.000000146 -0.000000168 -0.000000285 15 6 0.000000593 -0.000000046 -0.000000409 16 6 -0.000000045 -0.000000162 -0.000000380 17 6 -0.000000370 -0.000000571 -0.000000444 18 6 -0.000000194 -0.000000399 -0.000000344 19 6 -0.000000003 -0.000000406 0.000000328 20 6 -0.000000162 -0.000000389 -0.000000091 21 6 -0.000000442 -0.000000529 -0.000000318 22 6 -0.000000646 -0.000000440 -0.000000160 23 6 -0.000000370 -0.000000202 -0.000000095 24 6 0.000000070 -0.000000065 -0.000000122 25 6 -0.000000167 -0.000000011 -0.000000184 26 6 0.000000194 0.000000255 0.000000082 27 6 0.000000414 0.000000500 0.000000155 28 6 0.000000608 0.000000615 0.000000147 29 6 0.000000511 0.000000511 0.000000285 30 6 0.000000387 0.000000290 0.000000007 31 6 0.000000257 0.000000153 -0.000000027 32 1 -0.000000656 0.000000412 0.000000866 33 1 -0.000000354 0.000000209 0.000000447 34 1 0.000000062 0.000000114 0.000000094 35 1 0.000000169 -0.000000224 -0.000000359 36 1 -0.000000277 -0.000000796 -0.000000634 37 1 -0.000000521 -0.000000763 -0.000000427 38 1 -0.000000590 -0.000000693 -0.000000208 39 1 0.000000104 0.000000134 0.000000097 40 1 0.000000138 0.000000074 -0.000000117 41 1 0.000000456 0.000000516 0.000000272 42 1 0.000000640 0.000000640 0.000000245 43 1 0.000000356 0.000000216 -0.000000005 44 1 -0.000000268 -0.000000073 0.000000035 45 1 -0.000000313 -0.000000157 0.000000128 46 1 0.000000558 0.000000062 -0.000000329 47 1 0.000000537 -0.000000187 -0.000000573 48 1 0.000000615 0.000000094 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000899 RMS 0.000000381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000104 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 51 DE= -3.91D-11 DEPred=-2.20D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00066 0.00271 0.00320 0.00362 0.00790 Eigenvalues --- 0.01002 0.01145 0.01387 0.01639 0.01681 Eigenvalues --- 0.01823 0.01930 0.02006 0.02124 0.02131 Eigenvalues --- 0.02175 0.02180 0.02209 0.02226 0.02232 Eigenvalues --- 0.02236 0.02239 0.02248 0.02258 0.02264 Eigenvalues --- 0.02275 0.02296 0.02301 0.02323 0.02342 Eigenvalues --- 0.02505 0.02568 0.02594 0.03207 0.03442 Eigenvalues --- 0.04361 0.04744 0.05123 0.05196 0.05471 Eigenvalues --- 0.05611 0.05737 0.05981 0.06589 0.06860 Eigenvalues --- 0.07310 0.08243 0.09074 0.09536 0.12739 Eigenvalues --- 0.15615 0.15850 0.15924 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16014 0.16020 Eigenvalues --- 0.16035 0.16088 0.16856 0.17468 0.17606 Eigenvalues --- 0.19142 0.19828 0.21152 0.22030 0.22242 Eigenvalues --- 0.22587 0.22999 0.23451 0.23599 0.23844 Eigenvalues --- 0.24120 0.24648 0.24955 0.24987 0.25019 Eigenvalues --- 0.25142 0.25453 0.25871 0.26427 0.26913 Eigenvalues --- 0.28267 0.28991 0.29531 0.30428 0.31032 Eigenvalues --- 0.32703 0.33854 0.34402 0.34598 0.34731 Eigenvalues --- 0.34881 0.34960 0.35065 0.35189 0.35482 Eigenvalues --- 0.35533 0.35565 0.35583 0.35594 0.35673 Eigenvalues --- 0.35924 0.35943 0.36098 0.36323 0.37697 Eigenvalues --- 0.39483 0.39713 0.40538 0.42434 0.42778 Eigenvalues --- 0.43435 0.44196 0.46101 0.46367 0.46906 Eigenvalues --- 0.47111 0.47299 0.47541 0.47915 0.48308 Eigenvalues --- 0.48580 0.48985 0.50243 0.51949 0.52361 Eigenvalues --- 0.53109 0.53978 0.55628 0.59545 0.62668 Eigenvalues --- 0.66655 0.93342 1.30908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.27976680D-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: 0.31132 0.68868 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 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0.00000 -0.00042 D98 -3.13546 -0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13864 0.00000 0.00000 -0.00000 0.00000 3.13864 D100 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 -0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 -0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 D104 3.13660 0.00000 -0.00000 0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 -0.00000 0.00000 -0.00000 -0.01440 D106 3.12376 0.00000 -0.00000 0.00000 0.00000 3.12376 D107 -3.13786 0.00000 -0.00000 -0.00000 -0.00000 -3.13786 D108 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D111 0.00492 -0.00000 0.00000 -0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D116 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 -0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 -0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.622468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972952 7.928199 6.664834 2 9 0 -2.016159 10.804521 2.820272 3 9 0 2.344729 9.414226 -0.075978 4 8 0 1.087820 8.427464 4.442849 5 7 0 1.127869 11.183913 5.098876 6 7 0 2.113237 10.903737 5.981234 7 7 0 2.743721 12.571457 4.596195 8 7 0 -0.486058 7.382802 6.488525 9 7 0 3.760049 4.253340 12.002152 10 6 0 3.054938 11.759001 5.639455 11 6 0 1.526719 12.177229 4.283539 12 6 0 -0.105710 10.428690 5.104399 13 6 0 -0.056828 9.192874 4.166630 14 6 0 -1.345891 8.330526 4.365782 15 6 0 -1.351027 7.105475 3.440793 16 6 0 -1.469456 7.876119 5.796970 17 6 0 -2.189802 7.236957 8.030570 18 6 0 -0.870087 7.019974 7.764924 19 6 0 2.981408 4.724924 11.288179 20 6 0 0.124257 6.439272 8.684711 21 6 0 -0.111594 6.383519 10.062084 22 6 0 0.818873 5.820919 10.917628 23 6 0 2.013446 5.308002 10.404198 24 6 0 2.264011 5.367358 9.031246 25 6 0 1.324899 5.929141 8.183005 26 6 0 0.055931 9.654896 2.717219 27 6 0 1.166440 9.314375 1.949501 28 6 0 1.262912 9.758378 0.642233 29 6 0 0.289384 10.541636 0.048763 30 6 0 -0.823594 10.889378 0.803621 31 6 0 -0.916902 10.443664 2.108420 32 1 0 3.998581 11.804262 6.164311 33 1 0 0.904316 12.576068 3.495508 34 1 0 0.953501 8.014715 5.316066 35 1 0 -2.208351 8.957936 4.130502 36 1 0 -2.739666 7.013055 8.931713 37 1 0 -1.023522 6.799258 10.475483 38 1 0 0.630527 5.783503 11.984225 39 1 0 3.191747 4.971221 8.635011 40 1 0 1.514478 5.971097 7.117717 41 1 0 1.950163 8.707147 2.381134 42 1 0 0.405462 10.868381 -0.977348 43 1 0 -1.620072 11.499994 0.395493 44 1 0 -0.926494 11.086841 4.818671 45 1 0 -0.258430 10.105044 6.133490 46 1 0 -0.459447 6.501166 3.614688 47 1 0 -2.233435 6.489526 3.626988 48 1 0 -1.363301 7.411828 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895849 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655787 4.232947 4.793050 0.000000 5 N 5.465220 3.901396 5.602826 2.833723 0.000000 6 N 5.932155 5.201292 6.241959 3.090314 1.352037 7 N 7.649802 5.378887 5.653009 4.465222 2.188366 8 N 2.552095 5.244564 7.431873 2.784456 4.357101 9 N 9.344777 12.672390 13.210568 9.039202 10.129977 10 C 7.215394 5.880039 6.218404 4.049760 2.082438 11 C 6.631129 4.071543 5.225774 3.778723 1.345561 12 C 4.111993 3.001383 5.819802 2.422203 1.446413 13 C 4.042797 2.872118 4.880184 1.404411 2.497363 14 C 2.845142 2.993077 5.875740 2.436860 3.846912 15 C 3.701616 3.809250 5.599699 2.949533 5.052507 16 C 1.736779 4.211312 7.169749 2.945723 4.263207 17 C 1.719411 6.317031 9.540367 5.003184 5.931293 18 C 2.541085 6.331339 8.806090 4.104949 5.332731 19 C 8.190891 11.560390 12.310117 8.009558 9.135733 20 C 3.986165 7.617639 9.514753 4.782755 6.031340 21 C 4.702628 8.695773 10.862735 6.098533 7.015232 22 C 6.074934 9.921738 11.666168 6.984925 7.919284 23 C 6.761098 10.196341 11.260770 6.791576 7.965991 24 C 6.291550 9.298322 9.966203 5.639243 7.112430 25 C 4.977208 7.980658 9.022011 4.504064 6.096171 26 C 5.266809 2.371879 3.619182 2.355670 3.026422 27 C 6.425763 3.620458 2.345400 2.647561 3.662680 28 C 7.587083 4.073152 1.343353 4.030717 4.681031 29 C 7.825936 3.614677 2.347564 4.941175 5.159381 30 C 6.909569 2.344417 3.603893 4.791503 4.726962 31 C 5.596054 1.358424 4.058273 3.678794 3.697551 32 H 7.992288 6.954076 6.883945 4.778988 3.124255 33 H 6.832315 3.481882 4.982725 4.259348 2.135149 34 H 4.152553 4.778168 5.741802 0.975147 3.181413 35 H 2.840390 2.272337 6.215563 3.353163 4.125904 36 H 2.455738 7.228304 10.618625 6.066308 6.858900 37 H 4.426718 8.696535 11.380532 6.595566 7.263717 38 H 6.773529 10.779313 12.710985 8.004498 8.764691 39 H 7.115394 9.744787 9.815247 5.826350 7.440523 40 H 4.916542 7.368542 8.018336 3.656596 5.603448 41 H 6.572208 4.508162 2.587092 2.252228 3.767845 42 H 8.857839 4.504469 2.586076 5.983497 6.127147 43 H 7.341160 2.553452 4.504704 5.757969 5.456454 44 H 4.192056 2.293616 6.120141 3.357229 2.075655 45 H 3.519889 3.815272 6.768395 2.735860 2.038678 46 H 4.202086 4.644707 5.474517 2.605861 5.162412 47 H 3.441682 4.395132 6.574605 3.930899 5.958363 48 H 4.593699 3.481198 4.884395 3.352524 5.268179 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405753 6.398009 0.000000 9 N 9.120923 11.183568 7.630402 0.000000 10 C 1.317228 1.358431 5.693039 9.864889 0.000000 11 C 2.201806 1.316914 5.647988 11.285068 2.085396 12 C 2.432743 3.601248 3.367180 10.032848 3.470694 13 C 3.305907 4.409357 2.975197 10.018132 4.293869 14 C 4.603984 5.896060 2.478615 10.050284 5.722236 15 C 5.734262 6.926679 3.180212 10.370855 6.775098 16 C 4.694264 6.421754 1.299494 8.886875 5.964204 17 C 6.013419 8.036882 2.302590 7.750881 7.326228 18 C 5.212042 7.342984 1.381418 6.859047 6.510131 19 C 8.191161 10.315388 6.490325 1.156906 9.021736 20 C 5.585363 7.821844 2.466975 5.385415 6.794261 21 C 6.483485 8.736094 3.729492 4.826090 7.647377 22 C 7.202667 9.446445 4.874349 3.504855 8.253479 23 C 7.133360 9.328665 5.087712 2.591600 8.087204 24 C 6.322721 8.473420 4.253272 3.507912 7.278936 25 C 5.496897 7.681056 2.874710 4.829508 6.591657 26 C 4.055355 4.388747 4.436091 11.362538 4.686232 27 C 4.435918 4.483458 5.202352 11.549748 4.812316 28 C 5.526286 5.073463 6.548388 12.868135 5.673278 29 C 6.217054 5.551854 7.214573 13.945310 6.355007 30 C 5.952550 5.471631 6.687910 13.800503 6.259757 31 C 4.938835 4.910874 5.360953 12.572983 5.474836 32 H 2.097375 2.149941 6.306061 9.547445 1.080732 33 H 3.230637 2.143582 6.153154 12.238709 3.144724 34 H 3.183376 4.948434 1.961199 8.168745 4.305844 35 H 5.087973 6.147961 3.317773 10.941568 6.150213 36 H 6.884286 8.930850 3.344343 7.699995 8.181711 37 H 6.847210 9.059605 4.065124 5.629829 8.038660 38 H 8.028146 10.253043 5.831572 3.483624 9.046571 39 H 6.587903 8.618373 4.893810 3.489406 7.420649 40 H 5.097161 7.171740 2.528030 5.643668 6.169125 41 H 4.220465 4.524281 4.955777 10.755282 4.599022 42 H 7.165167 6.279515 8.287541 14.949229 7.182967 43 H 6.744895 6.151148 7.440584 14.702864 7.030074 44 H 3.259608 3.965357 4.086845 10.966441 4.120350 45 H 2.507169 4.178442 2.754717 9.210418 3.736047 46 H 5.621555 6.933403 3.006149 9.654348 6.640438 47 H 6.627314 7.918418 3.469822 10.538774 7.732030 48 H 6.095221 6.952794 4.188052 11.338047 6.996792 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380483 1.552108 0.000000 14 C 4.801644 2.546742 1.563646 0.000000 15 C 5.891888 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975747 2.527325 1.506669 2.481831 17 C 7.229043 4.805526 4.827549 3.916472 4.667642 18 C 6.667983 4.391128 4.281425 3.673976 4.351634 19 C 10.330438 8.961160 8.939235 8.924431 9.274615 20 C 7.366231 5.365349 5.294164 4.938757 5.488075 21 C 8.345222 6.398600 6.530839 6.145094 6.774873 22 C 9.214926 7.475296 7.596902 7.342412 7.890603 23 C 9.213341 7.668125 7.634496 7.542100 7.939748 24 C 8.334187 6.830285 6.609491 6.601387 6.880604 25 C 7.367847 5.636524 5.356529 5.241275 5.570720 26 C 3.313418 2.514659 1.525440 2.537089 3.000440 27 C 3.711263 3.579588 2.535115 3.621904 3.666175 28 C 4.379446 4.715228 3.805638 4.765442 4.658596 29 C 4.705262 5.072308 4.346935 5.118572 5.099413 30 C 4.392307 4.384550 3.843941 4.416957 4.642283 31 C 3.702387 3.103891 2.557426 3.121709 3.620385 32 H 3.128339 4.456548 5.220768 6.623060 7.623284 33 H 1.080487 2.867040 3.580531 4.883180 5.917513 34 H 4.326802 2.644618 1.931329 2.507984 3.107124 35 H 4.933358 2.744574 2.164614 1.092171 2.154604 36 H 8.153297 5.766508 5.886871 4.952379 5.664544 37 H 8.588741 6.547038 6.816563 6.306913 7.048964 38 H 10.049052 8.333775 8.556347 8.272498 8.869295 39 H 8.581036 7.288513 6.952844 7.078235 7.223001 40 H 6.822667 5.152533 4.643034 4.617549 4.797677 41 H 3.979939 3.821845 2.729824 3.865831 3.819174 42 H 5.535995 6.119009 5.429691 6.169035 6.063390 43 H 5.047558 5.061104 4.689136 5.087622 5.353320 44 H 2.737437 1.090178 2.183709 2.824584 4.234390 45 H 3.301973 1.089541 2.177438 2.730619 4.176339 46 H 6.050612 4.215425 2.777055 2.167137 1.091028 47 H 6.849802 4.714549 3.512396 2.173208 1.092111 48 H 5.885030 4.246418 2.832499 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718352 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198295 4.267479 1.434696 2.793822 24 C 5.540145 4.932869 3.762616 2.453798 2.418188 25 C 4.158403 3.753231 2.486498 3.719713 1.397671 26 C 3.869847 6.254713 5.768851 10.311372 6.779075 27 C 4.880527 7.249789 6.575018 10.562579 7.396987 28 C 6.130257 8.536178 7.923463 11.900633 8.774648 29 C 6.575741 8.987575 8.560701 12.938531 9.562230 30 C 5.867742 8.211912 7.964558 12.743802 9.100189 31 C 4.528024 6.853839 6.612100 11.496468 7.769605 32 H 6.742750 7.914498 7.011084 8.798051 7.081378 33 H 5.746394 7.658098 7.228181 11.255243 8.074440 34 H 2.474106 4.225375 3.211212 7.113456 3.810175 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490691 1.079139 2.203808 6.596906 2.931261 37 H 4.821512 2.743973 2.723856 4.582882 2.157279 38 H 6.860838 5.069336 4.645773 2.670527 3.401931 39 H 6.182211 5.870262 4.631731 2.672864 3.401049 40 H 3.778538 4.019626 2.684245 4.593211 2.146479 41 H 4.904318 7.156598 6.307579 9.811066 6.943506 42 H 7.639394 10.053121 9.636627 13.957819 10.632567 43 H 6.506235 8.763132 8.656879 13.628125 9.867356 44 H 3.400090 5.170480 5.022250 9.879283 6.135979 45 H 2.558894 3.943987 3.543071 8.124842 4.482528 46 H 2.770013 4.799535 4.202648 8.595173 5.103889 47 H 2.686098 4.466776 4.388918 9.434100 5.580484 48 H 3.436651 5.700040 5.408253 10.257270 6.537451 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042201 9.084501 9.045275 7.945158 6.735454 27 C 8.719936 9.630802 9.394166 8.181364 7.095174 28 C 10.100125 11.012925 10.754772 9.521492 8.457550 29 C 10.849760 11.861608 11.730232 10.552597 9.408150 30 C 10.321281 11.431540 11.461747 10.378816 9.147420 31 C 8.966273 10.098754 10.187340 9.154922 7.893489 32 H 7.840321 8.276773 8.007422 7.256844 6.763191 33 H 9.082932 10.036295 10.088853 9.190140 8.144395 34 H 5.130293 6.017338 5.859937 4.746419 3.564673 35 H 6.797623 8.066601 8.396717 7.543976 6.170919 36 H 2.929303 4.245969 5.259990 5.268302 4.272718 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285354 9.081953 8.713654 7.448268 6.462971 42 H 11.926877 12.928196 12.768831 11.570973 10.447657 43 H 11.040688 12.203101 12.317361 11.281469 10.017614 44 H 7.090747 8.244606 8.557824 7.787015 6.556629 45 H 5.413424 6.511704 6.812634 6.099620 4.913818 46 H 6.457845 7.445118 7.323681 6.167808 4.937675 47 H 6.776717 7.932027 8.084712 7.119852 5.808017 48 H 7.837835 8.941698 8.944277 7.835635 6.553119 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660981 5.655544 6.493294 7.263077 7.268244 33 H 3.139863 3.619046 4.026059 4.049334 3.616193 34 H 3.201536 3.615000 4.998081 5.879699 5.637723 35 H 2.758640 4.033985 4.985820 5.040573 4.088540 36 H 7.308530 8.324964 9.605879 10.026605 9.206687 37 H 8.337298 9.155006 10.520313 11.155519 10.503046 38 H 10.059584 10.651289 12.034963 12.853460 12.377008 39 H 8.172540 8.225625 9.514294 10.638463 10.605575 40 H 5.921327 6.165151 7.505909 8.506514 8.338098 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899076 4.952537 4.021219 45 H 3.460110 4.490120 5.708640 6.124917 5.416834 46 H 3.319198 3.651096 4.734072 5.440768 5.224089 47 H 4.011040 4.727885 5.640798 5.965560 5.414587 48 H 2.674019 3.196309 3.933212 4.245558 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516398 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934845 4.911496 0.000000 35 H 2.822064 7.124883 4.814852 3.506072 0.000000 36 H 7.851679 8.718838 8.589415 5.264571 5.207349 37 H 9.126927 8.298060 9.263269 5.657344 6.806063 38 H 11.029195 9.025781 10.875303 7.038960 8.934048 39 H 9.456480 7.310663 9.459415 5.028717 8.083660 40 H 7.142024 6.411362 7.557668 2.781549 5.630641 41 H 3.363022 5.300997 4.159828 3.175945 4.518454 42 H 3.383933 8.049203 4.813678 6.931870 6.047475 43 H 2.131760 8.058603 4.140116 6.556103 4.556141 44 H 2.785538 5.155754 2.705628 3.635896 2.578560 45 H 4.092607 4.583713 3.796958 2.550771 3.021591 46 H 4.245161 7.382237 6.227238 2.679915 3.059485 47 H 4.435597 8.574523 6.848998 3.916089 2.519366 48 H 3.077753 7.890653 5.746819 3.777903 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318207 0.000000 38 H 4.710395 2.458442 0.000000 39 H 6.280030 4.949500 4.293819 0.000000 40 H 4.740675 4.289743 4.949693 2.472886 0.000000 41 H 8.232529 8.831837 10.124648 7.389835 5.487350 42 H 11.088050 12.237937 13.925122 11.616253 9.525932 43 H 9.708406 11.138177 13.116484 11.561493 9.251075 44 H 6.066337 7.098754 9.049579 8.302119 6.116763 45 H 4.852523 5.510580 7.327827 6.672141 4.604500 46 H 5.807941 6.890396 8.470669 6.393403 4.055684 47 H 5.354480 6.961444 8.862514 7.537781 5.147894 48 H 6.693420 8.112302 9.930214 8.103192 5.716268 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951106 4.496247 0.000000 45 H 4.572983 7.182441 6.060079 1.771718 0.000000 46 H 3.492024 6.395891 6.057931 4.764045 4.401444 47 H 4.896171 6.880267 5.993627 4.925801 4.822362 48 H 3.557674 5.141865 4.557520 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5213574424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000012 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1104 312. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000018 -0.000000599 -0.000000650 2 9 0.000000131 -0.000000113 -0.000000047 3 9 0.000000600 0.000000884 0.000000481 4 8 -0.000000026 0.000000266 0.000000094 5 7 -0.000000049 -0.000000052 0.000000496 6 7 -0.000000539 0.000000068 0.000000061 7 7 -0.000000524 0.000000348 0.000000563 8 7 0.000000131 -0.000000347 0.000000043 9 7 -0.000000300 -0.000000214 0.000000172 10 6 -0.000000584 0.000000499 0.000001146 11 6 -0.000000284 0.000000587 0.000000528 12 6 -0.000000401 0.000000108 0.000000289 13 6 0.000000409 0.000000018 -0.000000169 14 6 0.000000073 -0.000000242 -0.000000309 15 6 0.000000711 -0.000000071 -0.000000461 16 6 -0.000000090 -0.000000091 -0.000000428 17 6 -0.000000097 -0.000000679 -0.000000397 18 6 -0.000000112 -0.000000374 -0.000000442 19 6 -0.000000415 -0.000000144 -0.000000035 20 6 -0.000000149 -0.000000386 -0.000000273 21 6 -0.000000386 -0.000000428 -0.000000408 22 6 -0.000000322 -0.000000533 -0.000000118 23 6 -0.000000332 -0.000000215 -0.000000172 24 6 -0.000000012 -0.000000119 0.000000055 25 6 -0.000000279 -0.000000102 -0.000000008 26 6 0.000000140 0.000000285 0.000000026 27 6 0.000000274 0.000000565 0.000000246 28 6 0.000000808 0.000000510 0.000000095 29 6 0.000000462 0.000000559 0.000000302 30 6 0.000000310 0.000000310 0.000000035 31 6 0.000000282 0.000000043 0.000000101 32 1 -0.000000545 0.000000453 0.000000890 33 1 -0.000000307 0.000000164 0.000000500 34 1 0.000000056 0.000000085 0.000000166 35 1 0.000000191 -0.000000232 -0.000000385 36 1 -0.000000311 -0.000000815 -0.000000594 37 1 -0.000000542 -0.000000664 -0.000000422 38 1 -0.000000564 -0.000000615 -0.000000257 39 1 -0.000000037 0.000000103 0.000000124 40 1 0.000000079 0.000000017 -0.000000091 41 1 0.000000445 0.000000525 0.000000227 42 1 0.000000652 0.000000653 0.000000194 43 1 0.000000374 0.000000214 -0.000000030 44 1 -0.000000273 -0.000000098 0.000000017 45 1 -0.000000278 -0.000000149 0.000000055 46 1 0.000000496 0.000000074 -0.000000337 47 1 0.000000505 -0.000000184 -0.000000571 48 1 0.000000614 0.000000124 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001146 RMS 0.000000382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000070 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 52 DE= 2.05D-11 DEPred=-4.62D-11 R=-4.43D-01 Trust test=-4.43D-01 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00284 0.00308 0.00406 0.00772 Eigenvalues --- 0.01003 0.01104 0.01359 0.01450 0.01646 Eigenvalues --- 0.01822 0.01930 0.02002 0.02123 0.02130 Eigenvalues --- 0.02176 0.02183 0.02212 0.02221 0.02231 Eigenvalues --- 0.02236 0.02239 0.02248 0.02255 0.02264 Eigenvalues --- 0.02272 0.02280 0.02299 0.02306 0.02336 Eigenvalues --- 0.02505 0.02539 0.02568 0.03207 0.03443 Eigenvalues --- 0.04180 0.04750 0.04967 0.05107 0.05433 Eigenvalues --- 0.05590 0.05673 0.05986 0.06549 0.06734 Eigenvalues --- 0.07276 0.08240 0.08914 0.09393 0.12592 Eigenvalues --- 0.15176 0.15799 0.15894 0.15978 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16016 Eigenvalues --- 0.16029 0.16062 0.16834 0.17068 0.17544 Eigenvalues --- 0.18931 0.19612 0.21133 0.21822 0.22046 Eigenvalues --- 0.22302 0.22982 0.23186 0.23558 0.23697 Eigenvalues --- 0.24033 0.24652 0.24909 0.24985 0.25017 Eigenvalues --- 0.25111 0.25237 0.25776 0.25936 0.26265 Eigenvalues --- 0.27959 0.28902 0.29521 0.30340 0.31056 Eigenvalues --- 0.32433 0.33352 0.34278 0.34562 0.34621 Eigenvalues --- 0.34734 0.34954 0.35018 0.35077 0.35469 Eigenvalues --- 0.35532 0.35553 0.35573 0.35594 0.35671 Eigenvalues --- 0.35867 0.35936 0.36096 0.36212 0.37075 Eigenvalues --- 0.39287 0.39808 0.40431 0.42415 0.42766 Eigenvalues --- 0.43397 0.43691 0.45406 0.46101 0.46878 Eigenvalues --- 0.47160 0.47258 0.47399 0.47672 0.48210 Eigenvalues --- 0.48431 0.48831 0.49962 0.51934 0.52243 Eigenvalues --- 0.53083 0.53958 0.55502 0.59371 0.62779 Eigenvalues --- 0.65932 0.91967 1.30355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-5.41422975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72506 0.27494 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 0.00000 0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 -0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 0.00000 1.86977 A3 1.90964 0.00000 -0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 0.00000 0.00000 -0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 -0.00000 -0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 -0.00000 -0.00000 1.92950 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 -0.00000 -0.00000 0.00000 0.00000 1.90274 A17 1.85277 -0.00000 -0.00000 0.00000 0.00000 1.85277 A18 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91619 -0.00000 -0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 -0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 -0.00000 0.00000 0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 -0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A26 1.92729 -0.00000 -0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 -0.00000 0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 0.00000 -0.00000 1.93363 A29 1.88258 -0.00000 -0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 -0.00000 0.00000 2.13722 A41 2.16270 0.00000 -0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 -0.00000 0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 -0.00000 0.00000 2.11136 A44 2.24314 0.00000 -0.00000 0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 -0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 -0.00000 -0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 -0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.813351D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972950 7.928200 6.664834 2 9 0 -2.016160 10.804518 2.820273 3 9 0 2.344728 9.414229 -0.075981 4 8 0 1.087822 8.427465 4.442849 5 7 0 1.127869 11.183914 5.098875 6 7 0 2.113237 10.903740 5.981233 7 7 0 2.743719 12.571462 4.596197 8 7 0 -0.486056 7.382802 6.488525 9 7 0 3.760046 4.253334 12.002153 10 6 0 3.054936 11.759008 5.639459 11 6 0 1.526718 12.177232 4.283539 12 6 0 -0.105710 10.428690 5.104398 13 6 0 -0.056827 9.192874 4.166629 14 6 0 -1.345889 8.330525 4.365782 15 6 0 -1.351024 7.105473 3.440793 16 6 0 -1.469455 7.876120 5.796970 17 6 0 -2.189800 7.236957 8.030570 18 6 0 -0.870085 7.019974 7.764924 19 6 0 2.981406 4.724919 11.288180 20 6 0 0.124258 6.439272 8.684711 21 6 0 -0.111591 6.383525 10.062085 22 6 0 0.818875 5.820924 10.917630 23 6 0 2.013444 5.307999 10.404199 24 6 0 2.264007 5.367348 9.031246 25 6 0 1.324896 5.929132 8.183005 26 6 0 0.055931 9.654896 2.717219 27 6 0 1.166441 9.314376 1.949499 28 6 0 1.262911 9.758380 0.642231 29 6 0 0.289381 10.541636 0.048763 30 6 0 -0.823597 10.889377 0.803621 31 6 0 -0.916903 10.443663 2.108421 32 1 0 3.998577 11.804271 6.164315 33 1 0 0.904316 12.576069 3.495507 34 1 0 0.953504 8.014717 5.316067 35 1 0 -2.208349 8.957935 4.130501 36 1 0 -2.739665 7.013055 8.931712 37 1 0 -1.023516 6.799271 10.475484 38 1 0 0.630531 5.783514 11.984227 39 1 0 3.191740 4.971204 8.635011 40 1 0 1.514473 5.971083 7.117716 41 1 0 1.950164 8.707150 2.381132 42 1 0 0.405458 10.868382 -0.977349 43 1 0 -1.620075 11.499991 0.395494 44 1 0 -0.926493 11.086841 4.818669 45 1 0 -0.258429 10.105045 6.133489 46 1 0 -0.459445 6.501165 3.614689 47 1 0 -2.233432 6.489525 3.626988 48 1 0 -1.363296 7.411826 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895846 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655787 4.232946 4.793051 0.000000 5 N 5.465219 3.901395 5.602826 2.833722 0.000000 6 N 5.932154 5.201291 6.241960 3.090313 1.352037 7 N 7.649801 5.378888 5.653013 4.465224 2.188366 8 N 2.552095 5.244562 7.431875 2.784457 4.357102 9 N 9.344777 12.672391 13.210575 9.039205 10.129982 10 C 7.215393 5.880040 6.218411 4.049764 2.082438 11 C 6.631128 4.071544 5.225776 3.778724 1.345561 12 C 4.111992 3.001381 5.819802 2.422203 1.446413 13 C 4.042797 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993076 5.875740 2.436860 3.846912 15 C 3.701616 3.809250 5.599700 2.949534 5.052507 16 C 1.736779 4.211309 7.169750 2.945723 4.263206 17 C 1.719412 6.317028 9.540368 5.003185 5.931293 18 C 2.541085 6.331337 8.806092 4.104949 5.332732 19 C 8.190891 11.560390 12.310123 8.009560 9.135738 20 C 3.986165 7.617637 9.514756 4.782757 6.031342 21 C 4.702628 8.695769 10.862736 6.098532 7.015229 22 C 6.074934 9.921735 11.666171 6.984925 7.919283 23 C 6.761097 10.196341 11.260775 6.791579 7.965996 24 C 6.291549 9.298324 9.966210 5.639248 7.112439 25 C 4.977208 7.980660 9.022018 4.504069 6.096180 26 C 5.266808 2.371879 3.619182 2.355671 3.026422 27 C 6.425763 3.620458 2.345400 2.647562 3.662680 28 C 7.587082 4.073153 1.343353 4.030718 4.681032 29 C 7.825935 3.614677 2.347564 4.941176 5.159381 30 C 6.909566 2.344417 3.603893 4.791504 4.726962 31 C 5.596051 1.358424 4.058273 3.678795 3.697551 32 H 7.992287 6.954077 6.883953 4.778992 3.124255 33 H 6.832314 3.481883 4.982724 4.259348 2.135149 34 H 4.152554 4.778167 5.741804 0.975147 3.181412 35 H 2.840389 2.272334 6.215562 3.353163 4.125904 36 H 2.455738 7.228301 10.618626 6.066309 6.858901 37 H 4.426718 8.696528 11.380531 6.595563 7.263710 38 H 6.773529 10.779309 12.710986 8.004497 8.764687 39 H 7.115394 9.744791 9.815257 5.826357 7.440536 40 H 4.916541 7.368546 8.018345 3.656605 5.603462 41 H 6.572209 4.508162 2.587092 2.252229 3.767845 42 H 8.857837 4.504470 2.586076 5.983498 6.127147 43 H 7.341157 2.553452 4.504704 5.757969 5.456454 44 H 4.192055 2.293614 6.120140 3.357229 2.075655 45 H 3.519887 3.815270 6.768395 2.735859 2.038678 46 H 4.202086 4.644707 5.474520 2.605862 5.162413 47 H 3.441683 4.395129 6.574605 3.930900 5.958363 48 H 4.593700 3.481198 4.884394 3.352523 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405755 6.398011 0.000000 9 N 9.120929 11.183576 7.630403 0.000000 10 C 1.317228 1.358431 5.693041 9.864897 0.000000 11 C 2.201806 1.316914 5.647989 11.285075 2.085397 12 C 2.432743 3.601248 3.367181 10.032852 3.470694 13 C 3.305907 4.409358 2.975198 10.018134 4.293872 14 C 4.603984 5.896061 2.478615 10.050285 5.722238 15 C 5.734262 6.926681 3.180212 10.370854 6.775101 16 C 4.694264 6.421754 1.299494 8.886875 5.964205 17 C 6.013419 8.036882 2.302590 7.750880 7.326228 18 C 5.212044 7.342985 1.381418 6.859047 6.510133 19 C 8.191167 10.315395 6.490325 1.156906 9.021744 20 C 5.585366 7.821847 2.466975 5.385415 6.794264 21 C 6.483483 8.736091 3.729491 4.826090 7.647374 22 C 7.202666 9.446444 4.874349 3.504856 8.253478 23 C 7.133366 9.328671 5.087712 2.591600 8.087211 24 C 6.322733 8.473432 4.253273 3.507912 7.278950 25 C 5.496908 7.681068 2.874711 4.829508 6.591670 26 C 4.055355 4.388750 4.436092 11.362541 4.686236 27 C 4.435919 4.483461 5.202353 11.549753 4.812322 28 C 5.526286 5.073467 6.548389 12.868141 5.673284 29 C 6.217055 5.551858 7.214574 13.945315 6.355011 30 C 5.952551 5.471634 6.687910 13.800506 6.259760 31 C 4.938835 4.910877 5.360953 12.572985 5.474839 32 H 2.097375 2.149941 6.306064 9.547455 1.080732 33 H 3.230636 2.143582 6.153155 12.238715 3.144724 34 H 3.183375 4.948435 1.961201 8.168747 4.305846 35 H 5.087973 6.147962 3.317773 10.941568 6.150214 36 H 6.884287 8.930850 3.344343 7.699994 8.181711 37 H 6.847202 9.059596 4.065122 5.629829 8.038650 38 H 8.028142 10.253039 5.831572 3.483624 9.046566 39 H 6.587919 8.618391 4.893811 3.489406 7.420669 40 H 5.097177 7.171758 2.528032 5.643668 6.169145 41 H 4.220465 4.524285 4.955779 10.755287 4.599028 42 H 7.165167 6.279519 8.287541 14.949234 7.182972 43 H 6.744895 6.151151 7.440583 14.702867 7.030077 44 H 3.259608 3.965357 4.086846 10.966445 4.120350 45 H 2.507169 4.178442 2.754718 9.210422 3.736047 46 H 5.621555 6.933407 3.006148 9.654346 6.640443 47 H 6.627314 7.918419 3.469822 10.538772 7.732033 48 H 6.095220 6.952796 4.188051 11.338046 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380484 1.552108 0.000000 14 C 4.801644 2.546742 1.563646 0.000000 15 C 5.891889 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975747 2.527325 1.506669 2.481832 17 C 7.229043 4.805526 4.827549 3.916472 4.667642 18 C 6.667984 4.391129 4.281426 3.673976 4.351634 19 C 10.330444 8.961163 8.939237 8.924431 9.274613 20 C 7.366234 5.365351 5.294165 4.938757 5.488074 21 C 8.345219 6.398598 6.530838 6.145093 6.774873 22 C 9.214925 7.475295 7.596901 7.342412 7.890603 23 C 9.213346 7.668128 7.634498 7.542100 7.939747 24 C 8.334197 6.830292 6.609495 6.601388 6.880602 25 C 7.367857 5.636531 5.356533 5.241276 5.570718 26 C 3.313420 2.514659 1.525440 2.537088 3.000440 27 C 3.711264 3.579588 2.535116 3.621904 3.666175 28 C 4.379448 4.715227 3.805638 4.765442 4.658596 29 C 4.705263 5.072307 4.346935 5.118571 5.099413 30 C 4.392309 4.384549 3.843941 4.416956 4.642282 31 C 3.702389 3.103891 2.557425 3.121708 3.620385 32 H 3.128339 4.456548 5.220771 6.623062 7.623287 33 H 1.080487 2.867040 3.580532 4.883180 5.917514 34 H 4.326802 2.644618 1.931329 2.507984 3.107125 35 H 4.933358 2.744574 2.164614 1.092171 2.154604 36 H 8.153297 5.766508 5.886871 4.952379 5.664544 37 H 8.588733 6.547031 6.816559 6.306911 7.048964 38 H 10.049049 8.333773 8.556345 8.272497 8.869295 39 H 8.581051 7.288522 6.952850 7.078236 7.222998 40 H 6.822682 5.152544 4.643042 4.617551 4.797674 41 H 3.979941 3.821845 2.729824 3.865831 3.819174 42 H 5.535996 6.119009 5.429691 6.169034 6.063390 43 H 5.047559 5.061103 4.689136 5.087620 5.353319 44 H 2.737437 1.090178 2.183709 2.824584 4.234390 45 H 3.301973 1.089541 2.177438 2.730619 4.176338 46 H 6.050615 4.215426 2.777056 2.167137 1.091028 47 H 6.849803 4.714549 3.512396 2.173208 1.092111 48 H 5.885031 4.246417 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718351 3.028919 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198294 4.267479 1.434696 2.793822 24 C 5.540146 4.932868 3.762616 2.453798 2.418188 25 C 4.158404 3.753230 2.486498 3.719713 1.397671 26 C 3.869846 6.254713 5.768851 10.311374 6.779076 27 C 4.880528 7.249790 6.575019 10.562583 7.396989 28 C 6.130257 8.536178 7.923464 11.900637 8.774651 29 C 6.575740 8.987574 8.560701 12.938535 9.562231 30 C 5.867741 8.211910 7.964557 12.743804 9.100189 31 C 4.528022 6.853837 6.612100 11.496470 7.769605 32 H 6.742751 7.914498 7.011085 8.798059 7.081382 33 H 5.746394 7.658098 7.228182 11.255248 8.074442 34 H 2.474107 4.225376 3.211213 7.113458 3.810176 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490691 1.079139 2.203808 6.596904 2.931261 37 H 4.821510 2.743974 2.723855 4.582882 2.157279 38 H 6.860838 5.069336 4.645773 2.670527 3.401931 39 H 6.182212 5.870261 4.631731 2.672864 3.401050 40 H 3.778539 4.019624 2.684244 4.593211 2.146479 41 H 4.904320 7.156600 6.307581 9.811072 6.943509 42 H 7.639393 10.053120 9.636627 13.957823 10.632568 43 H 6.506233 8.763129 8.656878 13.628127 9.867356 44 H 3.400090 5.170480 5.022251 9.879286 6.135981 45 H 2.558893 3.943988 3.543072 8.124845 4.482530 46 H 2.770013 4.799534 4.202646 8.595171 5.103887 47 H 2.686099 4.466777 4.388918 9.434099 5.580483 48 H 3.436651 5.700040 5.408253 10.257269 6.537450 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042200 9.084501 9.045277 7.945163 6.735459 27 C 8.719937 9.630803 9.394170 8.181371 7.095180 28 C 10.100126 11.012926 10.754776 9.521498 8.457556 29 C 10.849759 11.861608 11.730235 10.552602 9.408155 30 C 10.321279 11.431540 11.461749 10.378821 9.147423 31 C 8.966271 10.098752 10.187341 9.154926 7.893492 32 H 7.840317 8.276772 8.007429 7.256859 6.763205 33 H 9.082930 10.036294 10.088858 9.190149 8.144403 34 H 5.130292 6.017338 5.859939 4.746424 3.564678 35 H 6.797622 8.066600 8.396717 7.543977 6.170920 36 H 2.929304 4.245969 5.259988 5.268300 4.272716 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285355 9.081955 8.713659 7.448275 6.462978 42 H 11.926876 12.928196 12.768834 11.570979 10.447662 43 H 11.040685 12.203099 12.317362 11.281473 10.017617 44 H 7.090744 8.244605 8.557827 7.787021 6.556636 45 H 5.413421 6.511703 6.812637 6.099627 4.913825 46 H 6.457844 7.445117 7.323679 6.167805 4.937672 47 H 6.776719 7.932028 8.084711 7.119849 5.808015 48 H 7.837834 8.941697 8.944276 7.835633 6.553117 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660985 5.655550 6.493301 7.263083 7.268248 33 H 3.139863 3.619046 4.026058 4.049334 3.616194 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758639 4.033984 4.985818 5.040571 4.088537 36 H 7.308530 8.324965 9.605879 10.026604 9.206685 37 H 8.337294 9.155003 10.520311 11.155515 10.503041 38 H 10.059583 10.651289 12.034963 12.853459 12.377006 39 H 8.172547 8.225634 9.514303 10.638471 10.605582 40 H 5.921334 6.165160 7.505918 8.506521 8.338104 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899075 4.952535 4.021217 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319199 3.651098 4.734074 5.440770 5.224090 47 H 4.011040 4.727885 5.640798 5.965559 5.414586 48 H 2.674018 3.196308 3.933212 4.245557 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516401 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437025 4.934847 4.911496 0.000000 35 H 2.822062 7.124884 4.814852 3.506072 0.000000 36 H 7.851677 8.718838 8.589415 5.264572 5.207349 37 H 9.126922 8.298049 9.263262 5.657341 6.806061 38 H 11.029193 9.025776 10.875300 7.038959 8.934047 39 H 9.456486 7.310686 9.459428 5.028724 8.083662 40 H 7.142030 6.411383 7.557681 2.781558 5.630643 41 H 3.363022 5.301003 4.159828 3.175947 4.518453 42 H 3.383933 8.049209 4.813678 6.931871 6.047473 43 H 2.131760 8.058607 4.140117 6.556103 4.556138 44 H 2.785537 5.155753 2.705628 3.635896 2.578560 45 H 4.092606 4.583713 3.796958 2.550771 3.021591 46 H 4.245162 7.382242 6.227239 2.679916 3.059485 47 H 4.435595 8.574527 6.848998 3.916090 2.519366 48 H 3.077752 7.890656 5.746819 3.777902 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318211 0.000000 38 H 4.710396 2.458442 0.000000 39 H 6.280027 4.949500 4.293819 0.000000 40 H 4.740672 4.289743 4.949694 2.472886 0.000000 41 H 8.232530 8.831835 10.124649 7.389845 5.487360 42 H 11.088049 12.237934 13.925121 11.616262 9.525940 43 H 9.708404 11.138171 13.116481 11.561500 9.251080 44 H 6.066337 7.098748 9.049576 8.302128 6.116773 45 H 4.852523 5.510573 7.327825 6.672151 4.604511 46 H 5.807941 6.890396 8.470669 6.393400 4.055679 47 H 5.354480 6.961447 8.862516 7.537777 5.147889 48 H 6.693420 8.112302 9.930214 8.103190 5.716265 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951105 4.496246 0.000000 45 H 4.572984 7.182440 6.060078 1.771718 0.000000 46 H 3.492026 6.395894 6.057933 4.764045 4.401444 47 H 4.896172 6.880265 5.993625 4.925800 4.822362 48 H 3.557673 5.141864 4.557519 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5211246302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 460. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 460. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2207 1159. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000039 -0.000000595 -0.000000639 2 9 0.000000158 -0.000000093 -0.000000150 3 9 0.000000662 0.000000860 0.000000428 4 8 -0.000000030 0.000000213 0.000000068 5 7 0.000000171 -0.000000038 0.000000301 6 7 -0.000000864 0.000000609 0.000000652 7 7 -0.000000582 0.000000832 0.000000683 8 7 0.000000026 -0.000000286 0.000000036 9 7 -0.000000323 -0.000000168 0.000000125 10 6 -0.000000427 -0.000000324 0.000000601 11 6 -0.000000466 0.000000338 0.000000639 12 6 -0.000000274 -0.000000003 0.000000254 13 6 0.000000243 0.000000152 -0.000000181 14 6 0.000000146 -0.000000222 -0.000000275 15 6 0.000000669 -0.000000038 -0.000000403 16 6 0.000000024 -0.000000254 -0.000000458 17 6 -0.000000044 -0.000000687 -0.000000430 18 6 -0.000000050 -0.000000414 -0.000000375 19 6 -0.000000289 -0.000000247 0.000000111 20 6 -0.000000149 -0.000000377 -0.000000337 21 6 -0.000000421 -0.000000494 -0.000000533 22 6 -0.000000419 -0.000000546 -0.000000118 23 6 -0.000000333 -0.000000199 -0.000000207 24 6 -0.000000044 -0.000000024 -0.000000049 25 6 -0.000000306 -0.000000012 0.000000040 26 6 0.000000233 0.000000240 0.000000030 27 6 0.000000287 0.000000522 0.000000275 28 6 0.000000728 0.000000497 0.000000215 29 6 0.000000498 0.000000584 0.000000214 30 6 0.000000303 0.000000313 0.000000079 31 6 0.000000217 0.000000082 0.000000173 32 1 -0.000000522 0.000000480 0.000000876 33 1 -0.000000267 0.000000220 0.000000497 34 1 0.000000060 0.000000089 0.000000096 35 1 0.000000185 -0.000000221 -0.000000383 36 1 -0.000000324 -0.000000795 -0.000000588 37 1 -0.000000559 -0.000000716 -0.000000393 38 1 -0.000000583 -0.000000662 -0.000000224 39 1 0.000000007 0.000000146 0.000000140 40 1 0.000000111 0.000000054 -0.000000059 41 1 0.000000440 0.000000526 0.000000221 42 1 0.000000649 0.000000656 0.000000196 43 1 0.000000366 0.000000223 -0.000000031 44 1 -0.000000230 -0.000000092 0.000000034 45 1 -0.000000282 -0.000000120 0.000000066 46 1 0.000000512 0.000000079 -0.000000336 47 1 0.000000516 -0.000000199 -0.000000572 48 1 0.000000616 0.000000108 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000876 RMS 0.000000387 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 0.000000094 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 53 DE= -1.64D-11 DEPred=-6.81D-12 R= 2.40D+00 Trust test= 2.40D+00 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00119 0.00259 0.00301 0.00355 0.00785 Eigenvalues --- 0.01002 0.01145 0.01388 0.01636 0.01684 Eigenvalues --- 0.01821 0.01929 0.01975 0.02124 0.02132 Eigenvalues --- 0.02176 0.02181 0.02211 0.02228 0.02232 Eigenvalues --- 0.02237 0.02240 0.02248 0.02264 0.02268 Eigenvalues --- 0.02276 0.02291 0.02302 0.02307 0.02339 Eigenvalues --- 0.02504 0.02579 0.02595 0.03203 0.03477 Eigenvalues --- 0.04313 0.04754 0.05041 0.05129 0.05460 Eigenvalues --- 0.05596 0.05688 0.05985 0.06566 0.06861 Eigenvalues --- 0.07293 0.08227 0.08991 0.09515 0.12730 Eigenvalues --- 0.15585 0.15773 0.15916 0.15989 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16006 0.16017 Eigenvalues --- 0.16031 0.16070 0.16833 0.17119 0.17591 Eigenvalues --- 0.19144 0.19765 0.21132 0.22029 0.22252 Eigenvalues --- 0.22371 0.22994 0.23291 0.23579 0.23661 Eigenvalues --- 0.24126 0.24649 0.24952 0.24984 0.25029 Eigenvalues --- 0.25116 0.25372 0.25864 0.26108 0.26632 Eigenvalues --- 0.28162 0.28950 0.29516 0.30427 0.31053 Eigenvalues --- 0.32699 0.33842 0.34291 0.34596 0.34726 Eigenvalues --- 0.34770 0.34975 0.35057 0.35151 0.35474 Eigenvalues --- 0.35533 0.35559 0.35579 0.35597 0.35671 Eigenvalues --- 0.35885 0.35958 0.36098 0.36247 0.37402 Eigenvalues --- 0.39389 0.39865 0.40599 0.42515 0.42813 Eigenvalues --- 0.43449 0.44027 0.46017 0.46107 0.46925 Eigenvalues --- 0.47238 0.47274 0.47362 0.47851 0.48276 Eigenvalues --- 0.48428 0.48843 0.50136 0.51947 0.52257 Eigenvalues --- 0.53142 0.53940 0.55571 0.59436 0.62841 Eigenvalues --- 0.66564 0.94552 1.30706 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.50236321D-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: 0.36796 0.63204 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 0.00000 -0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 -0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 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2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 0.00000 2.04736 A1 1.56136 0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 -0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 -0.00000 0.00000 2.00845 A10 2.12399 0.00000 -0.00000 0.00000 0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 0.00000 1.92950 A13 2.14562 -0.00000 0.00000 -0.00000 0.00000 2.14562 A14 2.20805 0.00000 -0.00000 0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 -0.00000 0.00000 -0.00000 1.90274 A17 1.85277 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.553972D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972953 7.928195 6.664832 2 9 0 -2.016158 10.804521 2.820276 3 9 0 2.344726 9.414230 -0.075982 4 8 0 1.087820 8.427462 4.442847 5 7 0 1.127871 11.183910 5.098876 6 7 0 2.113241 10.903732 5.981231 7 7 0 2.743722 12.571456 4.596196 8 7 0 -0.486057 7.382801 6.488524 9 7 0 3.760049 4.253347 12.002157 10 6 0 3.054941 11.758998 5.639455 11 6 0 1.526720 12.177228 4.283540 12 6 0 -0.105708 10.428687 5.104399 13 6 0 -0.056827 9.192873 4.166629 14 6 0 -1.345890 8.330524 4.365781 15 6 0 -1.351027 7.105474 3.440791 16 6 0 -1.469456 7.876118 5.796968 17 6 0 -2.189802 7.236953 8.030568 18 6 0 -0.870087 7.019972 7.764923 19 6 0 2.981408 4.724929 11.288182 20 6 0 0.124257 6.439272 8.684711 21 6 0 -0.111594 6.383521 10.062083 22 6 0 0.818872 5.820923 10.917629 23 6 0 2.013445 5.308005 10.404201 24 6 0 2.264010 5.367359 9.031249 25 6 0 1.324899 5.929140 8.183006 26 6 0 0.055930 9.654896 2.717219 27 6 0 1.166439 9.314375 1.949499 28 6 0 1.262909 9.758381 0.642231 29 6 0 0.289381 10.541640 0.048764 30 6 0 -0.823596 10.889382 0.803624 31 6 0 -0.916902 10.443665 2.108423 32 1 0 3.998584 11.804259 6.164309 33 1 0 0.904316 12.576068 3.495511 34 1 0 0.953503 8.014714 5.316065 35 1 0 -2.208350 8.957935 4.130501 36 1 0 -2.739667 7.013050 8.931710 37 1 0 -1.023523 6.799261 10.475482 38 1 0 0.630526 5.783509 11.984226 39 1 0 3.191747 4.971221 8.635015 40 1 0 1.514478 5.971094 7.117718 41 1 0 1.950162 8.707147 2.381130 42 1 0 0.405458 10.868387 -0.977347 43 1 0 -1.620074 11.499998 0.395498 44 1 0 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6.317028 9.540368 5.003185 5.931294 18 C 2.541085 6.331336 8.806092 4.104950 5.332731 19 C 8.190891 11.560387 12.310123 8.009559 9.135729 20 C 3.986165 7.617636 9.514756 4.782756 6.031338 21 C 4.702628 8.695768 10.862738 6.098533 7.015229 22 C 6.074934 9.921733 11.666172 6.984925 7.919281 23 C 6.761097 10.196338 11.260775 6.791578 7.965988 24 C 6.291549 9.298320 9.966209 5.639245 7.112428 25 C 4.977208 7.980657 9.022017 4.504066 6.096170 26 C 5.266809 2.371879 3.619182 2.355671 3.026422 27 C 6.425763 3.620458 2.345400 2.647562 3.662679 28 C 7.587083 4.073153 1.343353 4.030718 4.681031 29 C 7.825935 3.614677 2.347564 4.941176 5.159380 30 C 6.909567 2.344417 3.603893 4.791504 4.726961 31 C 5.596052 1.358424 4.058273 3.678794 3.697549 32 H 7.992291 6.954075 6.883946 4.778989 3.124255 33 H 6.832316 3.481880 4.982726 4.259350 2.135149 34 H 4.152555 4.778167 5.741804 0.975147 3.181412 35 H 2.840389 2.272335 6.215561 3.353163 4.125904 36 H 2.455738 7.228302 10.618626 6.066309 6.858902 37 H 4.426717 8.696529 11.380534 6.595566 7.263714 38 H 6.773529 10.779308 12.710988 8.004499 8.764687 39 H 7.115394 9.744786 9.815255 5.826352 7.440522 40 H 4.916542 7.368543 8.018342 3.656599 5.603449 41 H 6.572208 4.508162 2.587091 2.252229 3.767845 42 H 8.857838 4.504470 2.586076 5.983497 6.127146 43 H 7.341158 2.553452 4.504704 5.757969 5.456453 44 H 4.192057 2.293614 6.120141 3.357229 2.075655 45 H 3.519891 3.815270 6.768394 2.735859 2.038678 46 H 4.202084 4.644709 5.474520 2.605861 5.162413 47 H 3.441680 4.395131 6.574604 3.930899 5.958363 48 H 4.593698 3.481199 4.884394 3.352522 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405752 6.398009 0.000000 9 N 9.120918 11.183565 7.630402 0.000000 10 C 1.317228 1.358431 5.693039 9.864885 0.000000 11 C 2.201806 1.316914 5.647987 11.285065 2.085397 12 C 2.432743 3.601248 3.367179 10.032844 3.470694 13 C 3.305906 4.409357 2.975197 10.018131 4.293870 14 C 4.603984 5.896060 2.478615 10.050285 5.722237 15 C 5.734261 6.926680 3.180214 10.370858 6.775099 16 C 4.694264 6.421754 1.299494 8.886875 5.964205 17 C 6.013421 8.036884 2.302590 7.750881 7.326230 18 C 5.212043 7.342984 1.381418 6.859047 6.510132 19 C 8.191157 10.315385 6.490324 1.156906 9.021733 20 C 5.585362 7.821843 2.466975 5.385415 6.794261 21 C 6.483484 8.736092 3.729492 4.826090 7.647375 22 C 7.202664 9.446442 4.874349 3.504856 8.253476 23 C 7.133357 9.328663 5.087712 2.591600 8.087202 24 C 6.322719 8.473419 4.253272 3.507912 7.278935 25 C 5.496897 7.681057 2.874711 4.829508 6.591658 26 C 4.055353 4.388747 4.436092 11.362539 4.686232 27 C 4.435916 4.483458 5.202353 11.549751 4.812317 28 C 5.526284 5.073464 6.548390 12.868139 5.673279 29 C 6.217052 5.551853 7.214574 13.945313 6.355006 30 C 5.952548 5.471630 6.687909 13.800503 6.259756 31 C 4.938833 4.910874 5.360952 12.572982 5.474836 32 H 2.097375 2.149941 6.306061 9.547441 1.080732 33 H 3.230636 2.143582 6.153153 12.238706 3.144724 34 H 3.183374 4.948434 1.961201 8.168745 4.305844 35 H 5.087974 6.147961 3.317773 10.941567 6.150214 36 H 6.884290 8.930852 3.344343 7.699994 8.181714 37 H 6.847208 9.059601 4.065122 5.629829 8.038658 38 H 8.028143 10.253039 5.831572 3.483624 9.046567 39 H 6.587901 8.618373 4.893810 3.489406 7.420648 40 H 5.097160 7.171743 2.528031 5.643668 6.169127 41 H 4.220463 4.524283 4.955779 10.755286 4.599023 42 H 7.165164 6.279514 8.287542 14.949232 7.182967 43 H 6.744893 6.151146 7.440583 14.702864 7.030073 44 H 3.259608 3.965357 4.086843 10.966436 4.120350 45 H 2.507169 4.178442 2.754715 9.210413 3.736047 46 H 5.621554 6.933405 3.006150 9.654351 6.640440 47 H 6.627314 7.918418 3.469824 10.538778 7.732031 48 H 6.095218 6.952794 4.188053 11.338050 6.996791 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380483 1.552108 0.000000 14 C 4.801644 2.546742 1.563646 0.000000 15 C 5.891888 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975747 2.527325 1.506669 2.481832 17 C 7.229044 4.805526 4.827549 3.916472 4.667642 18 C 6.667983 4.391127 4.281426 3.673976 4.351635 19 C 10.330435 8.961156 8.939235 8.924431 9.274617 20 C 7.366230 5.365347 5.294164 4.938757 5.488076 21 C 8.345219 6.398597 6.530838 6.145093 6.774874 22 C 9.214923 7.475292 7.596901 7.342412 7.890605 23 C 9.213339 7.668122 7.634496 7.542100 7.939750 24 C 8.334186 6.830283 6.609491 6.601388 6.880607 25 C 7.367848 5.636523 5.356530 5.241276 5.570722 26 C 3.313419 2.514659 1.525440 2.537088 3.000440 27 C 3.711264 3.579588 2.535115 3.621903 3.666175 28 C 4.379446 4.715227 3.805638 4.765442 4.658596 29 C 4.705261 5.072307 4.346935 5.118572 5.099414 30 C 4.392306 4.384549 3.843940 4.416957 4.642283 31 C 3.702387 3.103890 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220768 6.623061 7.623284 33 H 1.080486 2.867040 3.580532 4.883180 5.917514 34 H 4.326802 2.644617 1.931329 2.507984 3.107125 35 H 4.933358 2.744575 2.164613 1.092171 2.154604 36 H 8.153298 5.766509 5.886871 4.952379 5.664543 37 H 8.588737 6.547034 6.816561 6.306912 7.048964 38 H 10.049048 8.333771 8.556345 8.272497 8.869297 39 H 8.581036 7.288511 6.952845 7.078236 7.223004 40 H 6.822669 5.152533 4.643036 4.617551 4.797679 41 H 3.979941 3.821845 2.729824 3.865830 3.819173 42 H 5.535994 6.119008 5.429691 6.169035 6.063390 43 H 5.047556 5.061103 4.689136 5.087621 5.353321 44 H 2.737437 1.090178 2.183709 2.824584 4.234390 45 H 3.301973 1.089541 2.177438 2.730619 4.176339 46 H 6.050614 4.215426 2.777056 2.167137 1.091028 47 H 6.849803 4.714549 3.512396 2.173208 1.092111 48 H 5.885030 4.246417 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718351 3.028919 2.501465 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198294 4.267479 1.434696 2.793822 24 C 5.540145 4.932868 3.762616 2.453798 2.418188 25 C 4.158403 3.753230 2.486498 3.719713 1.397670 26 C 3.869846 6.254713 5.768851 10.311372 6.779075 27 C 4.880528 7.249789 6.575019 10.562582 7.396989 28 C 6.130257 8.536178 7.923464 11.900636 8.774650 29 C 6.575741 8.987575 8.560701 12.938533 9.562231 30 C 5.867741 8.211911 7.964557 12.743802 9.100189 31 C 4.528022 6.853837 6.612099 11.496467 7.769604 32 H 6.742751 7.914501 7.011085 8.798047 7.081378 33 H 5.746394 7.658098 7.228180 11.255240 8.074439 34 H 2.474107 4.225377 3.211214 7.113457 3.810176 35 H 2.119766 4.262939 4.330781 9.802261 5.703117 36 H 3.490691 1.079139 2.203808 6.596905 2.931261 37 H 4.821511 2.743973 2.723855 4.582882 2.157279 38 H 6.860838 5.069335 4.645772 2.670527 3.401931 39 H 6.182212 5.870261 4.631731 2.672864 3.401049 40 H 3.778539 4.019625 2.684244 4.593211 2.146479 41 H 4.904319 7.156600 6.307582 9.811071 6.943509 42 H 7.639393 10.053120 9.636627 13.957822 10.632568 43 H 6.506234 8.763130 8.656878 13.628124 9.867355 44 H 3.400089 5.170479 5.022248 9.879278 6.135976 45 H 2.558894 3.943989 3.543070 8.124837 4.482525 46 H 2.770013 4.799534 4.202648 8.595176 5.103890 47 H 2.686099 4.466776 4.388920 9.434105 5.580486 48 H 3.436651 5.700040 5.408254 10.257272 6.537452 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384573 0.000000 26 C 8.042201 9.084501 9.045275 7.945160 6.735456 27 C 8.719938 9.630804 9.394169 8.181368 7.095178 28 C 10.100127 11.012927 10.754775 9.521496 8.457554 29 C 10.849760 11.861609 11.730234 10.552600 9.408153 30 C 10.321279 11.431539 11.461747 10.378818 9.147421 31 C 8.966271 10.098752 10.187339 9.154923 7.893490 32 H 7.840320 8.276771 8.007420 7.256843 6.763191 33 H 9.082929 10.036291 10.088851 9.190139 8.144395 34 H 5.130294 6.017339 5.859938 4.746421 3.564675 35 H 6.797622 8.066600 8.396717 7.543976 6.170920 36 H 2.929303 4.245968 5.259989 5.268301 4.272717 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285356 9.081957 8.713658 7.448273 6.462976 42 H 11.926877 12.928197 12.768833 11.570977 10.447661 43 H 11.040685 12.203098 12.317360 11.281470 10.017615 44 H 7.090742 8.244601 8.557820 7.787012 6.556627 45 H 5.413419 6.511699 6.812629 6.099616 4.913815 46 H 6.457846 7.445120 7.323683 6.167811 4.937677 47 H 6.776720 7.932030 8.084716 7.119856 5.808021 48 H 7.837835 8.941699 8.944279 7.835637 6.553121 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660981 5.655545 6.493294 7.263076 7.268243 33 H 3.139864 3.619047 4.026060 4.049334 3.616192 34 H 3.201536 3.615001 4.998082 5.879700 5.637723 35 H 2.758639 4.033984 4.985818 5.040571 4.088538 36 H 7.308530 8.324965 9.605879 10.026604 9.206685 37 H 8.337296 9.155006 10.520313 11.155517 10.503042 38 H 10.059583 10.651290 12.034964 12.853460 12.377006 39 H 8.172543 8.225630 9.514300 10.638468 10.605578 40 H 5.921330 6.165156 7.505915 8.506519 8.338101 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899075 4.952536 4.021218 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319200 3.651098 4.734075 5.440771 5.224091 47 H 4.011040 4.727884 5.640798 5.965559 5.414587 48 H 2.674018 3.196308 3.933211 4.245558 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516397 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934844 4.911496 0.000000 35 H 2.822062 7.124883 4.814851 3.506072 0.000000 36 H 7.851678 8.718842 8.589415 5.264572 5.207349 37 H 9.126923 8.298058 9.263264 5.657344 6.806061 38 H 11.029192 9.025779 10.875298 7.038960 8.934047 39 H 9.456482 7.310662 9.459416 5.028719 8.083661 40 H 7.142027 6.411364 7.557670 2.781551 5.630642 41 H 3.363022 5.300998 4.159831 3.175947 4.518453 42 H 3.383933 8.049202 4.813677 6.931871 6.047474 43 H 2.131760 8.058602 4.140115 6.556103 4.556139 44 H 2.785538 5.155754 2.705627 3.635895 2.578560 45 H 4.092607 4.583713 3.796957 2.550769 3.021592 46 H 4.245163 7.382238 6.227240 2.679916 3.059485 47 H 4.435596 8.574524 6.848998 3.916091 2.519366 48 H 3.077753 7.890652 5.746819 3.777902 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318208 0.000000 38 H 4.710395 2.458442 0.000000 39 H 6.280029 4.949500 4.293819 0.000000 40 H 4.740674 4.289742 4.949693 2.472886 0.000000 41 H 8.232530 8.831838 10.124651 7.389841 5.487356 42 H 11.088050 12.237935 13.925122 11.616259 9.525937 43 H 9.708404 11.138172 13.116481 11.561496 9.251078 44 H 6.066336 7.098749 9.049573 8.302117 6.116763 45 H 4.852525 5.510575 7.327822 6.672137 4.604499 46 H 5.807940 6.890397 8.470672 6.393407 4.055686 47 H 5.354479 6.961446 8.862517 7.537786 5.147897 48 H 6.693420 8.112302 9.930215 8.103195 5.716270 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951105 4.496246 0.000000 45 H 4.572983 7.182440 6.060078 1.771718 0.000000 46 H 3.492025 6.395894 6.057934 4.764045 4.401444 47 H 4.896171 6.880266 5.993626 4.925801 4.822362 48 H 3.557671 5.141865 4.557521 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5214173621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000003 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2381. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2381. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2401 572. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000043 -0.000000631 -0.000000566 2 9 0.000000062 -0.000000087 -0.000000081 3 9 0.000000636 0.000000874 0.000000457 4 8 0.000000018 0.000000228 0.000000081 5 7 -0.000000204 -0.000000157 0.000000368 6 7 -0.000000577 0.000000302 0.000000499 7 7 -0.000000580 0.000000468 0.000000873 8 7 0.000000142 -0.000000260 -0.000000234 9 7 -0.000000345 -0.000000205 0.000000133 10 6 -0.000000449 0.000000350 0.000000621 11 6 -0.000000098 0.000000527 0.000000526 12 6 -0.000000330 0.000000007 0.000000245 13 6 0.000000278 0.000000004 -0.000000087 14 6 0.000000131 -0.000000207 -0.000000280 15 6 0.000000645 -0.000000043 -0.000000416 16 6 -0.000000020 -0.000000196 -0.000000394 17 6 -0.000000323 -0.000000613 -0.000000385 18 6 -0.000000186 -0.000000350 -0.000000443 19 6 -0.000000511 -0.000000076 -0.000000134 20 6 -0.000000146 -0.000000389 -0.000000156 21 6 -0.000000363 -0.000000478 -0.000000228 22 6 -0.000000256 -0.000000543 -0.000000224 23 6 -0.000000284 -0.000000260 -0.000000039 24 6 -0.000000016 -0.000000159 0.000000214 25 6 -0.000000133 -0.000000130 -0.000000108 26 6 0.000000211 0.000000256 0.000000072 27 6 0.000000363 0.000000533 0.000000194 28 6 0.000000658 0.000000580 0.000000138 29 6 0.000000505 0.000000522 0.000000285 30 6 0.000000358 0.000000284 0.000000018 31 6 0.000000264 0.000000120 0.000000020 32 1 -0.000000626 0.000000459 0.000000881 33 1 -0.000000328 0.000000200 0.000000451 34 1 0.000000058 0.000000108 0.000000096 35 1 0.000000174 -0.000000228 -0.000000376 36 1 -0.000000298 -0.000000799 -0.000000612 37 1 -0.000000521 -0.000000666 -0.000000428 38 1 -0.000000578 -0.000000607 -0.000000291 39 1 -0.000000028 0.000000103 0.000000092 40 1 0.000000086 0.000000022 -0.000000142 41 1 0.000000457 0.000000526 0.000000255 42 1 0.000000640 0.000000641 0.000000231 43 1 0.000000360 0.000000207 -0.000000021 44 1 -0.000000251 -0.000000075 0.000000020 45 1 -0.000000311 -0.000000148 0.000000101 46 1 0.000000533 0.000000070 -0.000000327 47 1 0.000000523 -0.000000189 -0.000000574 48 1 0.000000618 0.000000106 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000881 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000055 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 54 DE= 2.50D-11 DEPred=-9.55D-12 R=-2.62D+00 Trust test=-2.62D+00 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00280 0.00302 0.00424 0.00780 Eigenvalues --- 0.01007 0.01151 0.01395 0.01509 0.01649 Eigenvalues --- 0.01822 0.01930 0.02002 0.02123 0.02130 Eigenvalues --- 0.02177 0.02182 0.02213 0.02225 0.02232 Eigenvalues --- 0.02237 0.02239 0.02248 0.02264 0.02270 Eigenvalues --- 0.02277 0.02288 0.02301 0.02310 0.02338 Eigenvalues --- 0.02505 0.02559 0.02582 0.03198 0.03475 Eigenvalues --- 0.04254 0.04750 0.04965 0.05114 0.05454 Eigenvalues --- 0.05588 0.05678 0.05987 0.06551 0.06750 Eigenvalues --- 0.07279 0.08240 0.08979 0.09443 0.12648 Eigenvalues --- 0.15381 0.15771 0.15911 0.15980 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16031 0.16066 0.16817 0.17052 0.17528 Eigenvalues --- 0.19037 0.19652 0.21144 0.21972 0.22064 Eigenvalues --- 0.22331 0.22995 0.23230 0.23561 0.23643 Eigenvalues --- 0.24049 0.24651 0.24928 0.24984 0.25021 Eigenvalues --- 0.25120 0.25263 0.25814 0.25939 0.26372 Eigenvalues --- 0.27986 0.28923 0.29511 0.30358 0.31057 Eigenvalues --- 0.32554 0.33608 0.34296 0.34563 0.34638 Eigenvalues --- 0.34733 0.34965 0.34987 0.35075 0.35472 Eigenvalues --- 0.35533 0.35561 0.35587 0.35612 0.35667 Eigenvalues --- 0.35880 0.35931 0.36096 0.36206 0.37200 Eigenvalues --- 0.39320 0.39829 0.40583 0.42530 0.42800 Eigenvalues --- 0.43440 0.43761 0.45515 0.46101 0.46930 Eigenvalues --- 0.47162 0.47264 0.47387 0.47774 0.48202 Eigenvalues --- 0.48405 0.48824 0.50032 0.51912 0.52249 Eigenvalues --- 0.53110 0.53945 0.55529 0.59505 0.62950 Eigenvalues --- 0.66066 0.94324 1.30363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.91296475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17475617D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01280 D103 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.518035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972941 7.928215 6.664839 2 9 0 -2.016163 10.804506 2.820267 3 9 0 2.344739 9.414238 -0.075975 4 8 0 1.087826 8.427472 4.442853 5 7 0 1.127860 11.183923 5.098872 6 7 0 2.113227 10.903758 5.981233 7 7 0 2.743696 12.571491 4.596202 8 7 0 -0.486052 7.382798 6.488524 9 7 0 3.760034 4.253300 12.002147 10 6 0 3.054919 11.759035 5.639462 11 6 0 1.526700 12.177248 4.283540 12 6 0 -0.105715 10.428693 5.104395 13 6 0 -0.056824 9.192876 4.166629 14 6 0 -1.345883 8.330521 4.365781 15 6 0 -1.351010 7.105466 3.440796 16 6 0 -1.469449 7.876120 5.796970 17 6 0 -2.189792 7.236973 8.030576 18 6 0 -0.870080 7.019979 7.764925 19 6 0 2.981397 4.724892 11.288175 20 6 0 0.124261 6.439270 8.684712 21 6 0 -0.111571 6.383558 10.062089 22 6 0 0.818892 5.820948 10.917632 23 6 0 2.013439 5.307981 10.404196 24 6 0 2.263985 5.367296 9.031239 25 6 0 1.324878 5.929089 8.182999 26 6 0 0.055934 9.654896 2.717218 27 6 0 1.166447 9.314381 1.949502 28 6 0 1.262918 9.758383 0.642233 29 6 0 0.289385 10.541633 0.048762 30 6 0 -0.823597 10.889369 0.803617 31 6 0 -0.916903 10.443656 2.108417 32 1 0 3.998559 11.804307 6.164321 33 1 0 0.904295 12.576080 3.495507 34 1 0 0.953507 8.014721 5.316069 35 1 0 -2.208346 8.957926 4.130496 36 1 0 -2.739655 7.013077 8.931721 37 1 0 -1.023479 6.799338 10.475492 38 1 0 0.630561 5.783565 11.984233 39 1 0 3.191702 4.971119 8.634999 40 1 0 1.514441 5.971014 7.117706 41 1 0 1.950173 8.707160 2.381137 42 1 0 0.405462 10.868378 -0.977351 43 1 0 -1.620078 11.499978 0.395487 44 1 0 -0.926501 11.086839 4.818663 45 1 0 -0.258434 10.105049 6.133487 46 1 0 -0.459429 6.501161 3.614697 47 1 0 -2.233417 6.489516 3.626988 48 1 0 -1.363279 7.411818 2.393483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895836 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655783 4.232946 4.793052 0.000000 5 N 5.465204 3.901395 5.602823 2.833724 0.000000 6 N 5.932140 5.201290 6.241958 3.090316 1.352036 7 N 7.649785 5.378888 5.653022 4.465234 2.188366 8 N 2.552095 5.244563 7.431876 2.784458 4.357109 9 N 9.344775 12.672399 13.210579 9.039211 10.130009 10 C 7.215378 5.880039 6.218412 4.049771 2.082438 11 C 6.631112 4.071544 5.225781 3.778732 1.345561 12 C 4.111978 3.001381 5.819801 2.422203 1.446413 13 C 4.042791 2.872117 4.880184 1.404410 2.497364 14 C 2.845143 2.993074 5.875741 2.436859 3.846912 15 C 3.701625 3.809250 5.599702 2.949532 5.052507 16 C 1.736779 4.211307 7.169751 2.945722 4.263205 17 C 1.719412 6.317022 9.540369 5.003182 5.931283 18 C 2.541084 6.331335 8.806092 4.104948 5.332732 19 C 8.190889 11.560397 12.310126 8.009565 9.135762 20 C 3.986164 7.617639 9.514757 4.782758 6.031351 21 C 4.702629 8.695761 10.862727 6.098521 7.015213 22 C 6.074934 9.921730 11.666163 6.984917 7.919276 23 C 6.761096 10.196346 11.260777 6.791583 7.966016 24 C 6.291546 9.298339 9.966224 5.639265 7.112485 25 C 4.977205 7.980674 9.022031 4.504088 6.096223 26 C 5.266804 2.371879 3.619181 2.355671 3.026421 27 C 6.425761 3.620458 2.345400 2.647563 3.662678 28 C 7.587081 4.073153 1.343352 4.030719 4.681029 29 C 7.825932 3.614677 2.347564 4.941176 5.159379 30 C 6.909561 2.344417 3.603893 4.791504 4.726961 31 C 5.596045 1.358424 4.058273 3.678794 3.697549 32 H 7.992272 6.954076 6.883956 4.778999 3.124255 33 H 6.832297 3.481882 4.982731 4.259355 2.135149 34 H 4.152549 4.778167 5.741804 0.975147 3.181417 35 H 2.840388 2.272332 6.215561 3.353163 4.125904 36 H 2.455739 7.228295 10.618626 6.066305 6.858889 37 H 4.426719 8.696509 11.380512 6.595541 7.263669 38 H 6.773530 10.779299 12.710973 8.004483 8.764666 39 H 7.115390 9.744813 9.815281 5.826385 7.440603 40 H 4.916536 7.368569 8.018369 3.656641 5.603531 41 H 6.572208 4.508162 2.587091 2.252230 3.767843 42 H 8.857834 4.504470 2.586076 5.983498 6.127145 43 H 7.341152 2.553453 4.504704 5.757969 5.456454 44 H 4.192039 2.293614 6.120138 3.357229 2.075654 45 H 3.519871 3.815270 6.768394 2.735860 2.038678 46 H 4.202094 4.644709 5.474526 2.605862 5.162415 47 H 3.441699 4.395127 6.574607 3.930899 5.958363 48 H 4.593709 3.481198 4.884394 3.352519 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405764 6.398022 0.000000 9 N 9.120964 11.183616 7.630402 0.000000 10 C 1.317228 1.358431 5.693051 9.864939 0.000000 11 C 2.201806 1.316914 5.647998 11.285107 2.085397 12 C 2.432743 3.601248 3.367187 10.032870 3.470694 13 C 3.305908 4.409363 2.975200 10.018142 4.293875 14 C 4.603986 5.896065 2.478614 10.050284 5.722241 15 C 5.734264 6.926687 3.180206 10.370842 6.775105 16 C 4.694264 6.421755 1.299494 8.886875 5.964205 17 C 6.013410 8.036872 2.302590 7.750878 7.326218 18 C 5.212046 7.342987 1.381418 6.859046 6.510135 19 C 8.191199 10.315430 6.490324 1.156906 9.021781 20 C 5.585377 7.821859 2.466975 5.385414 6.794277 21 C 6.483465 8.736073 3.729488 4.826090 7.647355 22 C 7.202659 9.446437 4.874346 3.504855 8.253471 23 C 7.133392 9.328700 5.087711 2.591600 8.087241 24 C 6.322790 8.473493 4.253275 3.507912 7.279015 25 C 5.496963 7.681123 2.874714 4.829508 6.591729 26 C 4.055355 4.388755 4.436093 11.362548 4.686238 27 C 4.435918 4.483469 5.202354 11.549758 4.812324 28 C 5.526285 5.073475 6.548390 12.868146 5.673286 29 C 6.217053 5.551863 7.214574 13.945321 6.355012 30 C 5.952550 5.471637 6.687910 13.800513 6.259760 31 C 4.938834 4.910880 5.360954 12.572993 5.474840 32 H 2.097375 2.149941 6.306075 9.547503 1.080732 33 H 3.230636 2.143583 6.153161 12.238743 3.144724 34 H 3.183383 4.948447 1.961201 8.168753 4.305856 35 H 5.087975 6.147963 3.317774 10.941570 6.150216 36 H 6.884275 8.930835 3.344343 7.699989 8.181698 37 H 6.847157 9.059547 4.065116 5.629830 8.038601 38 H 8.028119 10.253013 5.831568 3.483623 9.046540 39 H 6.588003 8.618482 4.893815 3.489405 7.420765 40 H 5.097262 7.171844 2.528038 5.643668 6.169236 41 H 4.220465 4.524295 4.955780 10.755292 4.599032 42 H 7.165165 6.279524 8.287542 14.949240 7.182973 43 H 6.744895 6.151152 7.440584 14.702874 7.030077 44 H 3.259607 3.965353 4.086851 10.966463 4.120348 45 H 2.507169 4.178440 2.754726 9.210441 3.736046 46 H 5.621558 6.933417 3.006140 9.654329 6.640449 47 H 6.627316 7.918425 3.469817 10.538758 7.732037 48 H 6.095218 6.952801 4.188046 11.338033 6.996796 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380488 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891893 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975745 2.527324 1.506669 2.481832 17 C 7.229033 4.805516 4.827545 3.916472 4.667647 18 C 6.667985 4.391128 4.281425 3.673975 4.351632 19 C 10.330472 8.961179 8.939244 8.924430 9.274602 20 C 7.366243 5.365356 5.294167 4.938757 5.488068 21 C 8.345202 6.398584 6.530828 6.145089 6.774872 22 C 9.214918 7.475288 7.596896 7.342409 7.890599 23 C 9.213370 7.668142 7.634504 7.542099 7.939736 24 C 8.334247 6.830324 6.609512 6.601390 6.880587 25 C 7.367904 5.636562 5.356551 5.241278 5.570703 26 C 3.313425 2.514658 1.525440 2.537089 3.000441 27 C 3.711270 3.579587 2.535115 3.621904 3.666177 28 C 4.379453 4.715227 3.805638 4.765442 4.658598 29 C 4.705267 5.072306 4.346934 5.118572 5.099415 30 C 4.392311 4.384549 3.843940 4.416956 4.642283 31 C 3.702391 3.103890 2.557425 3.121707 3.620386 32 H 3.128339 4.456548 5.220774 6.623066 7.623291 33 H 1.080487 2.867039 3.580535 4.883181 5.917517 34 H 4.326811 2.644621 1.931329 2.507982 3.107120 35 H 4.933359 2.744575 2.164614 1.092171 2.154604 36 H 8.153284 5.766497 5.886867 4.952380 5.664550 37 H 8.588690 6.546998 6.816538 6.306903 7.048967 38 H 10.049026 8.333756 8.556333 8.272493 8.869294 39 H 8.581126 7.288569 6.952876 7.078240 7.222979 40 H 6.822756 5.152595 4.643073 4.617556 4.797652 41 H 3.979948 3.821844 2.729824 3.865832 3.819176 42 H 5.536000 6.119008 5.429691 6.169034 6.063391 43 H 5.047561 5.061103 4.689136 5.087620 5.353320 44 H 2.737434 1.090178 2.183709 2.824584 4.234390 45 H 3.301972 1.089541 2.177439 2.730620 4.176339 46 H 6.050622 4.215427 2.777057 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885034 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028922 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793821 24 C 5.540147 4.932864 3.762615 2.453797 2.418187 25 C 4.158405 3.753225 2.486497 3.719712 1.397670 26 C 3.869846 6.254711 5.768850 10.311380 6.779077 27 C 4.880528 7.249789 6.575019 10.562588 7.396991 28 C 6.130257 8.536177 7.923464 11.900642 8.774652 29 C 6.575740 8.987572 8.560700 12.938540 9.562232 30 C 5.867739 8.211907 7.964556 12.743810 9.100190 31 C 4.528021 6.853833 6.612098 11.496476 7.769606 32 H 6.742752 7.914489 7.011089 8.798102 7.081396 33 H 5.746392 7.658087 7.228181 11.255273 8.074449 34 H 2.474105 4.225373 3.211212 7.113463 3.810177 35 H 2.119766 4.262939 4.330782 9.802264 5.703119 36 H 3.490692 1.079139 2.203808 6.596900 2.931259 37 H 4.821505 2.743979 2.723854 4.582883 2.157278 38 H 6.860835 5.069339 4.645773 2.670527 3.401931 39 H 6.182214 5.870256 4.631731 2.672863 3.401049 40 H 3.778541 4.019618 2.684243 4.593211 2.146479 41 H 4.904320 7.156600 6.307582 9.811076 6.943510 42 H 7.639392 10.053118 9.636626 13.957828 10.632569 43 H 6.506232 8.763126 8.656877 13.628133 9.867357 44 H 3.400087 5.170470 5.022250 9.879302 6.135986 45 H 2.558892 3.943977 3.543072 8.124863 4.482537 46 H 2.770012 4.799538 4.202643 8.595155 5.103879 47 H 2.686101 4.466787 4.388919 9.434086 5.580478 48 H 3.436651 5.700045 5.408250 10.257256 6.537444 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042191 9.084495 9.045282 7.945178 6.735474 27 C 8.719927 9.630796 9.394174 8.181386 7.095195 28 C 10.100116 11.012919 10.754780 9.521512 8.457570 29 C 10.849750 11.861602 11.730239 10.552616 9.408168 30 C 10.321270 11.431534 11.461753 10.378835 9.147437 31 C 8.966262 10.098747 10.187346 9.154941 7.893507 32 H 7.840298 8.276764 8.007465 7.256932 6.763269 33 H 9.082913 10.036286 10.088878 9.190193 8.144444 34 H 5.130282 6.017331 5.859943 4.746441 3.564697 35 H 6.797620 8.066599 8.396719 7.543981 6.170925 36 H 2.929309 4.245971 5.259985 5.268293 4.272709 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285345 9.081948 8.713662 7.448290 6.462993 42 H 11.926867 12.928190 12.768837 11.570993 10.447675 43 H 11.040677 12.203094 12.317367 11.281487 10.017630 44 H 7.090732 8.244600 8.557840 7.787051 6.556665 45 H 5.413407 6.511697 6.812652 6.099661 4.913860 46 H 6.457841 7.445110 7.323665 6.167785 4.937652 47 H 6.776724 7.932028 8.084700 7.119827 5.807993 48 H 7.837832 8.941692 8.944265 7.835618 6.553103 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660987 5.655554 6.493303 7.263084 7.268249 33 H 3.139868 3.619052 4.026065 4.049339 3.616197 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033984 4.985818 5.040569 4.088536 36 H 7.308527 8.324964 9.605878 10.026602 9.206682 37 H 8.337275 9.154984 10.520291 11.155496 10.503022 38 H 10.059571 10.651276 12.034950 12.853447 12.376994 39 H 8.172572 8.225659 9.514327 10.638494 10.605605 40 H 5.921361 6.165188 7.505943 8.506545 8.338127 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969147 4.899073 4.952534 4.021216 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319203 3.651104 4.734080 5.440775 5.224094 47 H 4.011040 4.727886 5.640799 5.965559 5.414584 48 H 2.674017 3.196308 3.933212 4.245558 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516402 0.000000 33 H 3.128580 4.158445 0.000000 34 H 4.437025 4.934858 4.911503 0.000000 35 H 2.822060 7.124886 4.814851 3.506071 0.000000 36 H 7.851673 8.718825 8.589400 5.264568 5.207350 37 H 9.126903 8.297998 9.263220 5.657320 6.806055 38 H 11.029181 9.025748 10.875278 7.038946 8.934045 39 H 9.456509 7.310795 9.459495 5.028750 8.083669 40 H 7.142054 6.411481 7.557745 2.781597 5.630649 41 H 3.363022 5.301008 4.159835 3.175947 4.518453 42 H 3.383933 8.049210 4.813683 6.931871 6.047472 43 H 2.131760 8.058607 4.140119 6.556103 4.556137 44 H 2.785536 5.155751 2.705623 3.635898 2.578560 45 H 4.092606 4.583712 3.796956 2.550773 3.021593 46 H 4.245165 7.382249 6.227246 2.679911 3.059485 47 H 4.435594 8.574531 6.848999 3.916087 2.519364 48 H 3.077752 7.890658 5.746821 3.777896 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318226 0.000000 38 H 4.710402 2.458444 0.000000 39 H 6.280018 4.949500 4.293819 0.000000 40 H 4.740662 4.289742 4.949694 2.472887 0.000000 41 H 8.232530 8.831816 10.124636 7.389871 5.487390 42 H 11.088048 12.237915 13.925109 11.616284 9.525962 43 H 9.708400 11.138153 13.116471 11.561522 9.251102 44 H 6.066326 7.098717 9.049561 8.302171 6.116818 45 H 4.852511 5.510537 7.327808 6.672199 4.604565 46 H 5.807945 6.890397 8.470665 6.393374 4.055650 47 H 5.354492 6.961461 8.862522 7.537747 5.147854 48 H 6.693426 8.112302 9.930211 8.103171 5.716246 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458662 5.951103 4.496246 0.000000 45 H 4.572983 7.182440 6.060078 1.771719 0.000000 46 H 3.492032 6.395898 6.057936 4.764046 4.401445 47 H 4.896174 6.880265 5.993623 4.925800 4.822362 48 H 3.557672 5.141865 4.557520 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5206905119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000004 0.000011 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2604 2514. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000138 -0.000000582 -0.000000505 2 9 0.000000078 -0.000000060 -0.000000129 3 9 0.000000783 0.000000811 0.000000348 4 8 0.000000250 0.000000205 0.000000141 5 7 -0.000000371 0.000000244 0.000000437 6 7 -0.000000382 0.000000132 0.000000490 7 7 -0.000000302 0.000000374 0.000000780 8 7 -0.000000063 -0.000000153 -0.000000386 9 7 -0.000000411 -0.000000129 0.000000070 10 6 -0.000000554 0.000000486 0.000000722 11 6 -0.000000425 0.000000181 0.000000562 12 6 -0.000000194 -0.000000039 0.000000063 13 6 0.000000000 0.000000069 0.000000002 14 6 0.000000216 -0.000000055 -0.000000270 15 6 0.000000466 -0.000000031 -0.000000378 16 6 0.000000190 -0.000000422 -0.000000247 17 6 -0.000000321 -0.000000637 -0.000000543 18 6 -0.000000125 -0.000000364 -0.000000355 19 6 -0.000000308 -0.000000217 0.000000031 20 6 -0.000000202 -0.000000359 -0.000000142 21 6 -0.000000404 -0.000000551 -0.000000199 22 6 -0.000000490 -0.000000464 -0.000000230 23 6 -0.000000271 -0.000000262 0.000000008 24 6 -0.000000050 -0.000000080 -0.000000004 25 6 0.000000016 -0.000000117 -0.000000207 26 6 0.000000240 0.000000238 0.000000081 27 6 0.000000465 0.000000444 0.000000173 28 6 0.000000415 0.000000661 0.000000337 29 6 0.000000567 0.000000522 0.000000179 30 6 0.000000392 0.000000289 0.000000064 31 6 0.000000231 0.000000145 -0.000000041 32 1 -0.000000581 0.000000439 0.000000865 33 1 -0.000000294 0.000000317 0.000000474 34 1 0.000000104 0.000000091 0.000000026 35 1 0.000000135 -0.000000238 -0.000000335 36 1 -0.000000303 -0.000000770 -0.000000615 37 1 -0.000000504 -0.000000721 -0.000000386 38 1 -0.000000613 -0.000000614 -0.000000231 39 1 0.000000057 0.000000118 0.000000059 40 1 0.000000132 0.000000029 -0.000000073 41 1 0.000000429 0.000000534 0.000000256 42 1 0.000000630 0.000000649 0.000000256 43 1 0.000000338 0.000000227 0.000000005 44 1 -0.000000312 -0.000000123 0.000000097 45 1 -0.000000303 -0.000000149 0.000000047 46 1 0.000000584 0.000000066 -0.000000314 47 1 0.000000581 -0.000000186 -0.000000596 48 1 0.000000624 0.000000052 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000865 RMS 0.000000370 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 0.000000042 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 55 DE= -4.09D-11 DEPred=-1.52D-11 R= 2.70D+00 Trust test= 2.70D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00259 0.00302 0.00362 0.00794 Eigenvalues --- 0.01003 0.01146 0.01393 0.01627 0.01669 Eigenvalues --- 0.01821 0.01930 0.01990 0.02123 0.02130 Eigenvalues --- 0.02176 0.02181 0.02212 0.02225 0.02232 Eigenvalues --- 0.02237 0.02240 0.02249 0.02264 0.02266 Eigenvalues --- 0.02276 0.02295 0.02301 0.02319 0.02340 Eigenvalues --- 0.02506 0.02572 0.02589 0.03215 0.03453 Eigenvalues --- 0.04340 0.04761 0.04961 0.05125 0.05473 Eigenvalues --- 0.05590 0.05677 0.05986 0.06537 0.06840 Eigenvalues --- 0.07269 0.08239 0.09054 0.09509 0.12717 Eigenvalues --- 0.15540 0.15801 0.15921 0.15993 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16019 Eigenvalues --- 0.16035 0.16076 0.16862 0.17163 0.17527 Eigenvalues --- 0.19145 0.19734 0.21156 0.22028 0.22259 Eigenvalues --- 0.22456 0.22988 0.23337 0.23579 0.23709 Eigenvalues --- 0.24098 0.24650 0.24951 0.24985 0.25028 Eigenvalues --- 0.25145 0.25368 0.25861 0.26040 0.26657 Eigenvalues --- 0.28088 0.28908 0.29513 0.30410 0.31050 Eigenvalues --- 0.32672 0.33773 0.34327 0.34587 0.34727 Eigenvalues --- 0.34765 0.34960 0.35044 0.35080 0.35476 Eigenvalues --- 0.35533 0.35567 0.35591 0.35628 0.35667 Eigenvalues --- 0.35898 0.35943 0.36097 0.36240 0.37326 Eigenvalues --- 0.39323 0.39819 0.40659 0.42558 0.42811 Eigenvalues --- 0.43433 0.44099 0.46021 0.46106 0.46928 Eigenvalues --- 0.47151 0.47274 0.47410 0.47899 0.48254 Eigenvalues --- 0.48437 0.48862 0.50150 0.51920 0.52270 Eigenvalues --- 0.53109 0.53940 0.55554 0.59582 0.62976 Eigenvalues --- 0.66357 0.93643 1.30540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.37685779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.41907809D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20805 -0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85277 0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 -0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88258 A30 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 0.00000 0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 -0.00000 0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 0.00000 0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 -0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 -0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 0.00000 0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A55 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A57 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A58 2.09651 -0.00000 0.00000 0.00000 0.00000 2.09652 A59 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 -0.00000 0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 0.00000 0.00000 0.00000 0.00000 2.13567 A68 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A69 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A71 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06293 A76 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 -0.00000 0.00000 0.00000 0.00000 2.12373 A78 2.07881 0.00000 0.00000 0.00000 0.00000 2.07881 A79 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A80 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A81 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A84 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 A85 3.14369 -0.00000 0.00000 -0.00000 -0.00000 3.14369 D1 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D2 3.11414 -0.00000 0.00000 -0.00001 -0.00001 3.11414 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11222 -0.00000 0.00000 -0.00000 -0.00000 -3.11223 D5 1.22002 0.00000 0.00000 -0.00001 -0.00001 1.22001 D6 -0.89178 -0.00000 0.00000 -0.00001 -0.00001 -0.89178 D7 -2.98790 0.00000 0.00000 -0.00001 -0.00001 -2.98791 D8 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D9 3.11247 -0.00000 0.00000 -0.00001 -0.00001 3.11246 D10 -0.00368 0.00000 0.00000 -0.00000 -0.00000 -0.00368 D11 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0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 -0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.451892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972956 7.928192 6.664833 2 9 0 -2.016158 10.804526 2.820274 3 9 0 2.344721 9.414219 -0.075983 4 8 0 1.087818 8.427463 4.442848 5 7 0 1.127876 11.183909 5.098875 6 7 0 2.113241 10.903730 5.981236 7 7 0 2.743738 12.571440 4.596192 8 7 0 -0.486058 7.382808 6.488527 9 7 0 3.760053 4.253352 12.002155 10 6 0 3.054948 11.758987 5.639457 11 6 0 1.526734 12.177219 4.283535 12 6 0 -0.105707 10.428691 5.104398 13 6 0 -0.056829 9.192875 4.166629 14 6 0 -1.345894 8.330530 4.365784 15 6 0 -1.351035 7.105479 3.440794 16 6 0 -1.469458 7.876122 5.796971 17 6 0 -2.189805 7.236949 8.030568 18 6 0 -0.870088 7.019974 7.764924 19 6 0 2.981411 4.724933 11.288181 20 6 0 0.124257 6.439275 8.684712 21 6 0 -0.111607 6.383494 10.062082 22 6 0 0.818861 5.820896 10.917626 23 6 0 2.013448 5.308009 10.404200 24 6 0 2.264026 5.367393 9.031252 25 6 0 1.324913 5.929173 8.183011 26 6 0 0.055928 9.654896 2.717219 27 6 0 1.166436 9.314371 1.949498 28 6 0 1.262906 9.758374 0.642230 29 6 0 0.289379 10.541634 0.048762 30 6 0 -0.823597 10.889380 0.803622 31 6 0 -0.916903 10.443666 2.108421 32 1 0 3.998589 11.804245 6.164314 33 1 0 0.904335 12.576059 3.495501 34 1 0 0.953501 8.014718 5.316067 35 1 0 -2.208353 8.957943 4.130507 36 1 0 -2.739671 7.013043 8.931709 37 1 0 -1.023548 6.799209 10.475479 38 1 0 0.630503 5.783459 11.984221 39 1 0 3.191773 4.971279 8.635020 40 1 0 1.514502 5.971149 7.117725 41 1 0 1.950157 8.707142 2.381130 42 1 0 0.405456 10.868379 -0.977350 43 1 0 -1.620074 11.499997 0.395495 44 1 0 -0.926488 11.086846 4.818669 45 1 0 -0.258428 10.105047 6.133489 46 1 0 -0.459456 6.501169 3.614686 47 1 0 -2.233444 6.489533 3.626991 48 1 0 -1.363311 7.411834 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895854 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655789 4.232947 4.793050 0.000000 5 N 5.465230 3.901398 5.602828 2.833721 0.000000 6 N 5.932161 5.201293 6.241965 3.090313 1.352037 7 N 7.649812 5.378892 5.653006 4.465214 2.188366 8 N 2.552095 5.244563 7.431873 2.784456 4.357096 9 N 9.344778 12.672388 13.210569 9.039202 10.129967 10 C 7.215401 5.880042 6.218410 4.049757 2.082438 11 C 6.631141 4.071548 5.225770 3.778717 1.345561 12 C 4.112004 3.001382 5.819802 2.422203 1.446413 13 C 4.042801 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993077 5.875740 2.436860 3.846912 15 C 3.701609 3.809249 5.599698 2.949534 5.052506 16 C 1.736779 4.211313 7.169749 2.945723 4.263207 17 C 1.719411 6.317034 9.540368 5.003186 5.931300 18 C 2.541085 6.331340 8.806091 4.104950 5.332732 19 C 8.190892 11.560389 12.310118 8.009557 9.135724 20 C 3.986166 7.617639 9.514754 4.782756 6.031337 21 C 4.702628 8.695781 10.862744 6.098542 7.015249 22 C 6.074934 9.921744 11.666176 6.984933 7.919296 23 C 6.761099 10.196340 11.260771 6.791576 7.965984 24 C 6.291551 9.298314 9.966195 5.639233 7.112403 25 C 4.977210 7.980649 9.022003 4.504052 6.096143 26 C 5.266812 2.371879 3.619182 2.355670 3.026424 27 C 6.425764 3.620458 2.345400 2.647561 3.662681 28 C 7.587084 4.073152 1.343353 4.030717 4.681033 29 C 7.825938 3.614677 2.347564 4.941175 5.159384 30 C 6.909571 2.344417 3.603893 4.791504 4.726965 31 C 5.596057 1.358424 4.058273 3.678794 3.697553 32 H 7.992294 6.954079 6.883953 4.778985 3.124255 33 H 6.832329 3.481888 4.982714 4.259341 2.135149 34 H 4.152557 4.778168 5.741803 0.975147 3.181407 35 H 2.840390 2.272337 6.215564 3.353164 4.125904 36 H 2.455737 7.228308 10.618625 6.066310 6.858910 37 H 4.426717 8.696551 11.380548 6.595583 7.263751 38 H 6.773528 10.779324 12.710998 8.004511 8.764714 39 H 7.115396 9.744772 9.815233 5.826332 7.440481 40 H 4.916545 7.368526 8.018318 3.656570 5.603400 41 H 6.572208 4.508162 2.587092 2.252228 3.767845 42 H 8.857840 4.504469 2.586076 5.983497 6.127150 43 H 7.341163 2.553452 4.504704 5.757969 5.456457 44 H 4.192070 2.293614 6.120139 3.357229 2.075656 45 H 3.519899 3.815269 6.768395 2.735861 2.038678 46 H 4.202079 4.644705 5.474515 2.605862 5.162411 47 H 3.441671 4.395131 6.574603 3.930900 5.958362 48 H 4.593693 3.481195 4.884395 3.352526 5.268179 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405746 6.398002 0.000000 9 N 9.120910 11.183550 7.630403 0.000000 10 C 1.317228 1.358431 5.693030 9.864870 0.000000 11 C 2.201806 1.316914 5.647982 11.285055 2.085397 12 C 2.432742 3.601248 3.367178 10.032845 3.470694 13 C 3.305908 4.409354 2.975196 10.018131 4.293869 14 C 4.603983 5.896058 2.478615 10.050285 5.722235 15 C 5.734262 6.926676 3.180216 10.370861 6.775097 16 C 4.694262 6.421753 1.299494 8.886875 5.964201 17 C 6.013423 8.036890 2.302590 7.750882 7.326232 18 C 5.212040 7.342982 1.381418 6.859047 6.510128 19 C 8.191149 10.315371 6.490325 1.156906 9.021718 20 C 5.585356 7.821837 2.466975 5.385416 6.794253 21 C 6.483501 8.736111 3.729495 4.826090 7.647392 22 C 7.202678 9.446456 4.874351 3.504855 8.253489 23 C 7.133349 9.328651 5.087712 2.591600 8.087189 24 C 6.322687 8.473381 4.253271 3.507912 7.278895 25 C 5.496863 7.681019 2.874708 4.829508 6.591618 26 C 4.055358 4.388746 4.436091 11.362537 4.686235 27 C 4.435923 4.483455 5.202352 11.549748 4.812320 28 C 5.526291 5.073463 6.548388 12.868136 5.673284 29 C 6.217060 5.551857 7.214573 13.945310 6.355013 30 C 5.952555 5.471635 6.687909 13.800502 6.259763 31 C 4.938838 4.910878 5.360952 12.572982 5.474841 32 H 2.097375 2.149941 6.306051 9.547423 1.080732 33 H 3.230637 2.143582 6.153150 12.238698 3.144724 34 H 3.183369 4.948423 1.961200 8.168744 4.305835 35 H 5.087972 6.147962 3.317772 10.941567 6.150213 36 H 6.884293 8.930860 3.344343 7.699997 8.181718 37 H 6.847245 9.059642 4.065128 5.629828 8.038696 38 H 8.028170 10.253069 5.831575 3.483624 9.046596 39 H 6.587851 8.618313 4.893807 3.489407 7.420587 40 H 5.097102 7.171680 2.528025 5.643668 6.169062 41 H 4.220469 4.524276 4.955777 10.755282 4.599023 42 H 7.165172 6.279518 8.287541 14.949229 7.182975 43 H 6.744899 6.151154 7.440583 14.702863 7.030081 44 H 3.259607 3.965359 4.086845 10.966439 4.120351 45 H 2.507167 4.178443 2.754715 9.210416 3.736047 46 H 5.621554 6.933398 3.006154 9.654355 6.640436 47 H 6.627313 7.918415 3.469825 10.538780 7.732028 48 H 6.095222 6.952793 4.188055 11.338053 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380480 1.552108 0.000000 14 C 4.801643 2.546742 1.563646 0.000000 15 C 5.891885 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975749 2.527325 1.506669 2.481831 17 C 7.229052 4.805534 4.827552 3.916471 4.667638 18 C 6.667983 4.391131 4.281427 3.673976 4.351635 19 C 10.330426 8.961157 8.939234 8.924431 9.274620 20 C 7.366227 5.365350 5.294165 4.938758 5.488077 21 C 8.345239 6.398616 6.530849 6.145097 6.774872 22 C 9.214938 7.475308 7.596910 7.342415 7.890604 23 C 9.213332 7.668123 7.634496 7.542101 7.939753 24 C 8.334156 6.830268 6.609481 6.601386 6.880613 25 C 7.367817 5.636506 5.356518 5.241273 5.570728 26 C 3.313417 2.514659 1.525440 2.537089 3.000439 27 C 3.711258 3.579588 2.535115 3.621903 3.666174 28 C 4.379443 4.715228 3.805638 4.765442 4.658594 29 C 4.705262 5.072307 4.346935 5.118572 5.099412 30 C 4.392309 4.384549 3.843941 4.416957 4.642281 31 C 3.702389 3.103891 2.557425 3.121709 3.620384 32 H 3.128339 4.456548 5.220768 6.623059 7.623283 33 H 1.080487 2.867041 3.580528 4.883179 5.917510 34 H 4.326793 2.644616 1.931329 2.507986 3.107129 35 H 4.933359 2.744574 2.164614 1.092171 2.154604 36 H 8.153309 5.766518 5.886874 4.952378 5.664538 37 H 8.588778 6.547067 6.816581 6.306919 7.048961 38 H 10.049077 8.333796 8.556359 8.272502 8.869294 39 H 8.580988 7.288486 6.952828 7.078232 7.223012 40 H 6.822616 5.152499 4.643013 4.617545 4.797690 41 H 3.979933 3.821845 2.729824 3.865830 3.819173 42 H 5.535995 6.119009 5.429691 6.169035 6.063388 43 H 5.047562 5.061103 4.689136 5.087621 5.353318 44 H 2.737440 1.090178 2.183709 2.824586 4.234390 45 H 3.301974 1.089541 2.177438 2.730618 4.176338 46 H 6.050608 4.215426 2.777055 2.167137 1.091028 47 H 6.849801 4.714549 3.512396 2.173208 1.092111 48 H 5.885028 4.246417 2.832500 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607855 5.702157 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718354 3.028917 2.501466 3.717648 1.398531 22 C 5.973396 4.403678 3.772250 2.452564 2.418837 23 C 6.320791 5.198296 4.267480 1.434696 2.793823 24 C 5.540144 4.932872 3.762617 2.453798 2.418188 25 C 4.158402 3.753233 2.486498 3.719713 1.397671 26 C 3.869847 6.254716 5.768852 10.311371 6.779076 27 C 4.880528 7.249790 6.575019 10.562579 7.396988 28 C 6.130257 8.536179 7.923464 11.900633 8.774649 29 C 6.575741 8.987576 8.560702 12.938531 9.562231 30 C 5.867742 8.211914 7.964559 12.743801 9.100189 31 C 4.528024 6.853841 6.612102 11.496467 7.769605 32 H 6.742746 7.914501 7.011079 8.798029 7.081368 33 H 5.746396 7.658109 7.228183 11.255233 8.074438 34 H 2.474108 4.225378 3.211214 7.113455 3.810176 35 H 2.119766 4.262938 4.330781 9.802261 5.703117 36 H 3.490691 1.079139 2.203809 6.596907 2.931262 37 H 4.821516 2.743969 2.723857 4.582881 2.157279 38 H 6.860840 5.069333 4.645773 2.670527 3.401931 39 H 6.182209 5.870265 4.631732 2.672864 3.401050 40 H 3.778535 4.019630 2.684245 4.593210 2.146479 41 H 4.904318 7.156599 6.307580 9.811067 6.943507 42 H 7.639394 10.053122 9.636628 13.957819 10.632567 43 H 6.506235 8.763134 8.656880 13.628124 9.867356 44 H 3.400094 5.170491 5.022255 9.879281 6.135982 45 H 2.558895 3.943997 3.543075 8.124840 4.482530 46 H 2.770013 4.799531 4.202649 8.595180 5.103893 47 H 2.686097 4.466769 4.388918 9.434106 5.580486 48 H 3.436651 5.700036 5.408254 10.257276 6.537454 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042210 9.084509 9.045275 7.945149 6.735445 27 C 8.719946 9.630810 9.394166 8.181356 7.095165 28 C 10.100134 11.012933 10.754773 9.521484 8.457541 29 C 10.849769 11.861616 11.730232 10.552589 9.408142 30 C 10.321290 11.431548 11.461747 10.378808 9.147411 31 C 8.966282 10.098761 10.187339 9.154914 7.893480 32 H 7.840335 8.276782 8.007403 7.256798 6.763147 33 H 9.082950 10.036308 10.088846 9.190113 8.144368 34 H 5.130302 6.017346 5.859937 4.746410 3.564661 35 H 6.797625 8.066603 8.396717 7.543973 6.170916 36 H 2.929299 4.245966 5.259991 5.268307 4.272723 37 H 1.084136 2.132383 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285363 9.081961 8.713655 7.448259 6.462961 42 H 11.926886 12.928204 12.768831 11.570966 10.447649 43 H 11.040696 12.203108 12.317361 11.281461 10.017606 44 H 7.090764 8.244620 8.557823 7.787001 6.556615 45 H 5.413442 6.511718 6.812633 6.099604 4.913800 46 H 6.457845 7.445120 7.323687 6.167819 4.937686 47 H 6.776712 7.932024 8.084717 7.119865 5.808031 48 H 7.837835 8.941699 8.944282 7.835643 6.553126 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660984 5.655549 6.493301 7.263085 7.268251 33 H 3.139859 3.619037 4.026050 4.049329 3.616193 34 H 3.201536 3.615000 4.998082 5.879699 5.637723 35 H 2.758640 4.033986 4.985820 5.040574 4.088540 36 H 7.308532 8.324965 9.605880 10.026607 9.206689 37 H 8.337315 9.155022 10.520329 11.155535 10.503062 38 H 10.059596 10.651301 12.034976 12.853473 12.377020 39 H 8.172525 8.225609 9.514279 10.638448 10.605561 40 H 5.921307 6.165132 7.505892 8.506497 8.338081 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969148 4.899074 4.952535 4.021217 45 H 3.460110 4.490121 5.708640 6.124917 5.416833 46 H 3.319196 3.651094 4.734069 5.440765 5.224086 47 H 4.011039 4.727884 5.640797 5.965558 5.414586 48 H 2.674018 3.196309 3.933212 4.245556 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516403 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437025 4.934835 4.911488 0.000000 35 H 2.822064 7.124882 4.814854 3.506073 0.000000 36 H 7.851682 8.718844 8.589428 5.264574 5.207348 37 H 9.126944 8.298096 9.263305 5.657360 6.806069 38 H 11.029207 9.025806 10.875328 7.038971 8.934051 39 H 9.456465 7.310593 9.459371 5.028701 8.083656 40 H 7.142007 6.411294 7.557622 2.781522 5.630636 41 H 3.363022 5.301000 4.159817 3.175946 4.518454 42 H 3.383933 8.049212 4.813673 6.931871 6.047476 43 H 2.131760 8.058611 4.140119 6.556103 4.556141 44 H 2.785537 5.155754 2.705631 3.635895 2.578560 45 H 4.092606 4.583712 3.796959 2.550770 3.021588 46 H 4.245159 7.382235 6.227232 2.679921 3.059485 47 H 4.435596 8.574521 6.848997 3.916093 2.519367 48 H 3.077751 7.890654 5.746815 3.777908 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318196 0.000000 38 H 4.710390 2.458441 0.000000 39 H 6.280036 4.949500 4.293819 0.000000 40 H 4.740682 4.289743 4.949693 2.472886 0.000000 41 H 8.232530 8.831853 10.124661 7.389819 5.487330 42 H 11.088052 12.237953 13.925134 11.616239 9.525916 43 H 9.708409 11.138192 13.116496 11.561479 9.251059 44 H 6.066350 7.098785 9.049600 8.302094 6.116735 45 H 4.852534 5.510612 7.327849 6.672115 4.604466 46 H 5.807936 6.890393 8.470669 6.393418 4.055702 47 H 5.354471 6.961432 8.862506 7.537800 5.147917 48 H 6.693415 8.112301 9.930214 8.103202 5.716279 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458662 5.951104 4.496245 0.000000 45 H 4.572984 7.182441 6.060078 1.771718 0.000000 46 H 3.492022 6.395888 6.057929 4.764045 4.401445 47 H 4.896171 6.880265 5.993625 4.925802 4.822361 48 H 3.557675 5.141863 4.557517 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724179 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5214403277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000019 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2868 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3128 1506. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000129 -0.000000644 -0.000000641 2 9 0.000000073 -0.000000104 -0.000000046 3 9 0.000000606 0.000000884 0.000000479 4 8 -0.000000095 0.000000302 0.000000030 5 7 -0.000000049 -0.000000120 0.000000309 6 7 -0.000000608 0.000000246 0.000000395 7 7 -0.000000698 0.000000465 0.000000791 8 7 0.000000164 -0.000000334 0.000000035 9 7 -0.000000300 -0.000000221 0.000000162 10 6 -0.000000430 0.000000280 0.000000750 11 6 -0.000000146 0.000000659 0.000000526 12 6 -0.000000448 -0.000000005 0.000000319 13 6 0.000000437 0.000000062 -0.000000150 14 6 0.000000142 -0.000000290 -0.000000286 15 6 0.000000764 -0.000000057 -0.000000445 16 6 -0.000000161 -0.000000082 -0.000000488 17 6 -0.000000110 -0.000000656 -0.000000380 18 6 -0.000000199 -0.000000387 -0.000000432 19 6 -0.000000465 -0.000000093 -0.000000067 20 6 -0.000000118 -0.000000400 -0.000000222 21 6 -0.000000365 -0.000000495 -0.000000391 22 6 -0.000000174 -0.000000587 -0.000000199 23 6 -0.000000397 -0.000000191 -0.000000161 24 6 -0.000000042 -0.000000123 0.000000187 25 6 -0.000000254 -0.000000079 0.000000014 26 6 0.000000181 0.000000238 0.000000090 27 6 0.000000308 0.000000556 0.000000196 28 6 0.000000725 0.000000535 0.000000099 29 6 0.000000514 0.000000546 0.000000309 30 6 0.000000331 0.000000310 -0.000000004 31 6 0.000000286 0.000000071 0.000000090 32 1 -0.000000579 0.000000459 0.000000904 33 1 -0.000000320 0.000000141 0.000000498 34 1 -0.000000025 0.000000089 0.000000137 35 1 0.000000195 -0.000000203 -0.000000413 36 1 -0.000000295 -0.000000817 -0.000000588 37 1 -0.000000560 -0.000000627 -0.000000436 38 1 -0.000000553 -0.000000599 -0.000000291 39 1 -0.000000066 0.000000098 0.000000121 40 1 0.000000055 0.000000006 -0.000000130 41 1 0.000000457 0.000000518 0.000000237 42 1 0.000000643 0.000000649 0.000000213 43 1 0.000000373 0.000000209 -0.000000032 44 1 -0.000000211 -0.000000069 0.000000004 45 1 -0.000000284 -0.000000138 0.000000108 46 1 0.000000480 0.000000078 -0.000000345 47 1 0.000000477 -0.000000209 -0.000000565 48 1 0.000000614 0.000000131 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000904 RMS 0.000000382 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 0.000000077 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 56 DE= 4.09D-11 DEPred=-2.45D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00282 0.00305 0.00397 0.00791 Eigenvalues --- 0.01004 0.01143 0.01399 0.01613 0.01658 Eigenvalues --- 0.01822 0.01929 0.01999 0.02123 0.02130 Eigenvalues --- 0.02177 0.02183 0.02212 0.02225 0.02232 Eigenvalues --- 0.02237 0.02239 0.02249 0.02264 0.02271 Eigenvalues --- 0.02276 0.02294 0.02301 0.02320 0.02338 Eigenvalues --- 0.02506 0.02573 0.02585 0.03216 0.03454 Eigenvalues --- 0.04330 0.04764 0.04975 0.05124 0.05469 Eigenvalues --- 0.05589 0.05679 0.05989 0.06549 0.06815 Eigenvalues --- 0.07274 0.08241 0.09075 0.09498 0.12705 Eigenvalues --- 0.15520 0.15819 0.15918 0.15990 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16017 Eigenvalues --- 0.16035 0.16072 0.16870 0.17194 0.17529 Eigenvalues --- 0.19153 0.19695 0.21151 0.22028 0.22260 Eigenvalues --- 0.22519 0.22990 0.23335 0.23576 0.23692 Eigenvalues --- 0.24075 0.24651 0.24943 0.24985 0.25021 Eigenvalues --- 0.25138 0.25379 0.25858 0.26039 0.26605 Eigenvalues --- 0.28047 0.28910 0.29509 0.30398 0.31039 Eigenvalues --- 0.32639 0.33714 0.34307 0.34588 0.34719 Eigenvalues --- 0.34736 0.34964 0.35035 0.35071 0.35474 Eigenvalues --- 0.35533 0.35567 0.35592 0.35627 0.35667 Eigenvalues --- 0.35897 0.35942 0.36097 0.36229 0.37416 Eigenvalues --- 0.39338 0.39809 0.40634 0.42558 0.42806 Eigenvalues --- 0.43429 0.44030 0.45927 0.46103 0.46926 Eigenvalues --- 0.47144 0.47279 0.47402 0.47863 0.48232 Eigenvalues --- 0.48435 0.48861 0.50130 0.51915 0.52304 Eigenvalues --- 0.53109 0.53943 0.55578 0.59601 0.62997 Eigenvalues --- 0.66192 0.93845 1.30531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-6.46779600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30937072D-03 Quartic linear search produced a step of -0.83029. Iteration 1 RMS(Cart)= 0.00003826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.86977 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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 0.000038 0.000004 NO Predicted change in Energy=-2.569755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972946 7.928204 6.664834 2 9 0 -2.016160 10.804514 2.820273 3 9 0 2.344732 9.414236 -0.075979 4 8 0 1.087825 8.427467 4.442850 5 7 0 1.127865 11.183918 5.098872 6 7 0 2.113236 10.903748 5.981227 7 7 0 2.743702 12.571483 4.596197 8 7 0 -0.486053 7.382798 6.488524 9 7 0 3.760037 4.253318 12.002154 10 6 0 3.054928 11.759024 5.639453 11 6 0 1.526704 12.177244 4.283540 12 6 0 -0.105711 10.428690 5.104398 13 6 0 -0.056824 9.192874 4.166629 14 6 0 -1.345885 8.330521 4.365781 15 6 0 -1.351013 7.105468 3.440794 16 6 0 -1.469451 7.876118 5.796969 17 6 0 -2.189797 7.236960 8.030571 18 6 0 -0.870083 7.019974 7.764924 19 6 0 2.981399 4.724906 11.288181 20 6 0 0.124259 6.439269 8.684712 21 6 0 -0.111578 6.383549 10.062088 22 6 0 0.818885 5.820944 10.917633 23 6 0 2.013440 5.307989 10.404200 24 6 0 2.263991 5.367313 9.031244 25 6 0 1.324883 5.929100 8.183002 26 6 0 0.055933 9.654896 2.717219 27 6 0 1.166444 9.314380 1.949500 28 6 0 1.262914 9.758384 0.642232 29 6 0 0.289383 10.541639 0.048764 30 6 0 -0.823596 10.889377 0.803622 31 6 0 -0.916902 10.443661 2.108421 32 1 0 3.998571 11.804292 6.164308 33 1 0 0.904296 12.576080 3.495512 34 1 0 0.953507 8.014716 5.316066 35 1 0 -2.208347 8.957928 4.130497 36 1 0 -2.739661 7.013060 8.931714 37 1 0 -1.023492 6.799320 10.475488 38 1 0 0.630550 5.783554 11.984233 39 1 0 3.191714 4.971146 8.635007 40 1 0 1.514450 5.971032 7.117710 41 1 0 1.950168 8.707154 2.381132 42 1 0 0.405460 10.868385 -0.977348 43 1 0 -1.620076 11.499989 0.395494 44 1 0 -0.926498 11.086837 4.818672 45 1 0 -0.258425 10.105043 6.133490 46 1 0 -0.459435 6.501160 3.614695 47 1 0 -2.233423 6.489520 3.626984 48 1 0 -1.363280 7.411821 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895841 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655786 4.232946 4.793052 0.000000 5 N 5.465214 3.901391 5.602823 2.833724 0.000000 6 N 5.932153 5.201287 6.241953 3.090314 1.352036 7 N 7.649795 5.378882 5.653018 4.465233 2.188366 8 N 2.552095 5.244563 7.431876 2.784458 4.357107 9 N 9.344775 12.672394 13.210582 9.039210 10.129998 10 C 7.215390 5.880034 6.218406 4.049769 2.082438 11 C 6.631120 4.071538 5.225782 3.778733 1.345561 12 C 4.111986 3.001381 5.819802 2.422202 1.446413 13 C 4.042794 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701621 3.809253 5.599700 2.949531 5.052506 16 C 1.736779 4.211308 7.169750 2.945723 4.263207 17 C 1.719412 6.317025 9.540369 5.003185 5.931291 18 C 2.541085 6.331336 8.806093 4.104950 5.332735 19 C 8.190889 11.560393 12.310129 8.009565 9.135752 20 C 3.986164 7.617637 9.514759 4.782759 6.031349 21 C 4.702628 8.695760 10.862731 6.098525 7.015217 22 C 6.074934 9.921729 11.666167 6.984920 7.919277 23 C 6.761096 10.196343 11.260780 6.791583 7.966008 24 C 6.291547 9.298334 9.966224 5.639262 7.112470 25 C 4.977206 7.980670 9.022031 4.504084 6.096211 26 C 5.266805 2.371879 3.619182 2.355671 3.026420 27 C 6.425761 3.620458 2.345400 2.647563 3.662678 28 C 7.587081 4.073153 1.343353 4.030718 4.681028 29 C 7.825932 3.614677 2.347564 4.941176 5.159377 30 C 6.909563 2.344417 3.603893 4.791504 4.726958 31 C 5.596048 1.358424 4.058273 3.678795 3.697546 32 H 7.992286 6.954071 6.883947 4.778996 3.124255 33 H 6.832303 3.481875 4.982736 4.259357 2.135149 34 H 4.152552 4.778167 5.741804 0.975147 3.181417 35 H 2.840389 2.272335 6.215560 3.353163 4.125905 36 H 2.455739 7.228298 10.618627 6.066308 6.858899 37 H 4.426718 8.696511 11.380518 6.595548 7.263680 38 H 6.773530 10.779298 12.710979 8.004488 8.764670 39 H 7.115392 9.744807 9.815279 5.826378 7.440582 40 H 4.916538 7.368564 8.018366 3.656633 5.603512 41 H 6.572208 4.508162 2.587091 2.252230 3.767844 42 H 8.857835 4.504470 2.586076 5.983498 6.127143 43 H 7.341154 2.553453 4.504704 5.757969 5.456450 44 H 4.192044 2.293614 6.120142 3.357229 2.075655 45 H 3.519883 3.815272 6.768393 2.735857 2.038678 46 H 4.202087 4.644713 5.474526 2.605861 5.162415 47 H 3.441691 4.395130 6.574603 3.930899 5.958363 48 H 4.593705 3.481203 4.884389 3.352516 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405763 6.398020 0.000000 9 N 9.120951 11.183604 7.630402 0.000000 10 C 1.317228 1.358431 5.693050 9.864926 0.000000 11 C 2.201806 1.316914 5.647996 11.285096 2.085396 12 C 2.432743 3.601248 3.367183 10.032859 3.470694 13 C 3.305907 4.409362 2.975199 10.018139 4.293873 14 C 4.603986 5.896064 2.478614 10.050285 5.722240 15 C 5.734262 6.926685 3.180209 10.370848 6.775102 16 C 4.694267 6.421757 1.299494 8.886875 5.964208 17 C 6.013422 8.036882 2.302590 7.750879 7.326230 18 C 5.212050 7.342991 1.381418 6.859046 6.510141 19 C 8.191188 10.315421 6.490325 1.156906 9.021771 20 C 5.585377 7.821859 2.466975 5.385415 6.794278 21 C 6.483473 8.736081 3.729489 4.826090 7.647365 22 C 7.202663 9.446441 4.874347 3.504855 8.253476 23 C 7.133384 9.328693 5.087712 2.591600 8.087234 24 C 6.322773 8.473478 4.253275 3.507912 7.278997 25 C 5.496948 7.681111 2.874714 4.829508 6.591716 26 C 4.055351 4.388751 4.436093 11.362546 4.686233 27 C 4.435914 4.483466 5.202354 11.549759 4.812319 28 C 5.526280 5.073470 6.548391 12.868147 5.673279 29 C 6.217048 5.551856 7.214575 13.945320 6.355004 30 C 5.952545 5.471629 6.687910 13.800511 6.259753 31 C 4.938830 4.910873 5.360953 12.572990 5.474834 32 H 2.097375 2.149941 6.306074 9.547490 1.080732 33 H 3.230636 2.143583 6.153159 12.238733 3.144724 34 H 3.183382 4.948447 1.961201 8.168752 4.305856 35 H 5.087976 6.147962 3.317774 10.941570 6.150216 36 H 6.884290 8.930848 3.344343 7.699990 8.181713 37 H 6.847174 9.059563 4.065116 5.629830 8.038620 38 H 8.028127 10.253022 5.831569 3.483623 9.046551 39 H 6.587976 8.618458 4.893815 3.489406 7.420737 40 H 5.097238 7.171823 2.528037 5.643668 6.169212 41 H 4.220462 4.524295 4.955780 10.755294 4.599028 42 H 7.165160 6.279516 8.287542 14.949240 7.182965 43 H 6.744890 6.151143 7.440584 14.702871 7.030069 44 H 3.259607 3.965354 4.086845 10.966449 4.120349 45 H 2.507168 4.178440 2.754720 9.210426 3.736046 46 H 5.621556 6.933415 3.006142 9.654336 6.640446 47 H 6.627316 7.918423 3.469821 10.538768 7.732035 48 H 6.095214 6.952796 4.188047 11.338038 6.996790 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380487 1.552108 0.000000 14 C 4.801646 2.546742 1.563647 0.000000 15 C 5.891892 3.919459 2.561059 1.535051 0.000000 16 C 5.455923 2.975746 2.527324 1.506669 2.481832 17 C 7.229040 4.805522 4.827548 3.916472 4.667644 18 C 6.667987 4.391127 4.281426 3.673975 4.351632 19 C 10.330463 8.961169 8.939241 8.924431 9.274608 20 C 7.366242 5.365352 5.294167 4.938757 5.488071 21 C 8.345207 6.398584 6.530830 6.145090 6.774873 22 C 9.214920 7.475286 7.596896 7.342409 7.890601 23 C 9.213362 7.668133 7.634502 7.542100 7.939742 24 C 8.334234 6.830311 6.609507 6.601391 6.880594 25 C 7.367892 5.636551 5.356546 5.241279 5.570709 26 C 3.313422 2.514659 1.525440 2.537088 3.000440 27 C 3.711270 3.579588 2.535115 3.621903 3.666175 28 C 4.379452 4.715227 3.805638 4.765442 4.658597 29 C 4.705263 5.072307 4.346934 5.118571 5.099415 30 C 4.392306 4.384549 3.843940 4.416956 4.642285 31 C 3.702386 3.103890 2.557425 3.121708 3.620387 32 H 3.128339 4.456548 5.220771 6.623065 7.623288 33 H 1.080487 2.867039 3.580535 4.883180 5.917517 34 H 4.326812 2.644619 1.931329 2.507982 3.107119 35 H 4.933358 2.744577 2.164614 1.092171 2.154604 36 H 8.153293 5.766504 5.886870 4.952380 5.664546 37 H 8.588701 6.547004 6.816543 6.306904 7.048966 38 H 10.049031 8.333756 8.556335 8.272493 8.869295 39 H 8.581105 7.288552 6.952869 7.078241 7.222987 40 H 6.822737 5.152578 4.643065 4.617556 4.797660 41 H 3.979950 3.821845 2.729825 3.865831 3.819173 42 H 5.535996 6.119008 5.429691 6.169034 6.063392 43 H 5.047554 5.061103 4.689136 5.087621 5.353323 44 H 2.737435 1.090178 2.183709 2.824584 4.234390 45 H 3.301972 1.089541 2.177438 2.730621 4.176339 46 H 6.050622 4.215427 2.777058 2.167137 1.091028 47 H 6.849805 4.714549 3.512396 2.173207 1.092111 48 H 5.885031 4.246416 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718349 3.028922 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198292 4.267479 1.434696 2.793822 24 C 5.540147 4.932865 3.762616 2.453797 2.418188 25 C 4.158405 3.753226 2.486497 3.719712 1.397670 26 C 3.869846 6.254712 5.768851 10.311379 6.779078 27 C 4.880528 7.249790 6.575020 10.562589 7.396992 28 C 6.130257 8.536178 7.923465 11.900643 8.774653 29 C 6.575740 8.987574 8.560701 12.938540 9.562233 30 C 5.867740 8.211909 7.964557 12.743809 9.100190 31 C 4.528021 6.853835 6.612099 11.496473 7.769606 32 H 6.742755 7.914503 7.011095 8.798092 7.081398 33 H 5.746392 7.658092 7.228182 11.255265 8.074448 34 H 2.474106 4.225376 3.211214 7.113462 3.810178 35 H 2.119766 4.262939 4.330782 9.802263 5.703119 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821506 2.743978 2.723855 4.582882 2.157278 38 H 6.860835 5.069338 4.645773 2.670527 3.401931 39 H 6.182214 5.870257 4.631731 2.672863 3.401049 40 H 3.778542 4.019619 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811078 6.943512 42 H 7.639393 10.053119 9.636627 13.957829 10.632570 43 H 6.506233 8.763127 8.656877 13.628131 9.867356 44 H 3.400085 5.170471 5.022246 9.879290 6.135979 45 H 2.558894 3.943984 3.543071 8.124849 4.482530 46 H 2.770011 4.799533 4.202642 8.595161 5.103880 47 H 2.686102 4.466783 4.388920 9.434095 5.580483 48 H 3.436651 5.700042 5.408251 10.257261 6.537446 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042193 9.084496 9.045281 7.945175 6.735471 27 C 8.719931 9.630799 9.394174 8.181384 7.095193 28 C 10.100120 11.012922 10.754781 9.521512 8.457569 29 C 10.849753 11.861604 11.730239 10.552615 9.408167 30 C 10.321272 11.431534 11.461752 10.378832 9.147435 31 C 8.966263 10.098747 10.187344 9.154938 7.893504 32 H 7.840310 8.276772 8.007458 7.256914 6.763255 33 H 9.082916 10.036286 10.088871 9.190181 8.144434 34 H 5.130286 6.017334 5.859943 4.746437 3.564693 35 H 6.797620 8.066599 8.396718 7.543981 6.170924 36 H 2.929308 4.245970 5.259985 5.268294 4.272710 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285350 9.081952 8.713664 7.448289 6.462992 42 H 11.926870 12.928192 12.768838 11.570992 10.447674 43 H 11.040678 12.203094 12.317366 11.281484 10.017628 44 H 7.090728 8.244593 8.557829 7.787037 6.556652 45 H 5.413406 6.511692 6.812640 6.099644 4.913844 46 H 6.457841 7.445112 7.323670 6.167792 4.937659 47 H 6.776726 7.932033 8.084708 7.119839 5.808004 48 H 7.837833 8.941694 8.944269 7.835624 6.553108 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660982 5.655547 6.493295 7.263074 7.268240 33 H 3.139868 3.619056 4.026068 4.049338 3.616193 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985817 5.040569 4.088536 36 H 7.308529 8.324965 9.605879 10.026603 9.206683 37 H 8.337279 9.154989 10.520297 11.155500 10.503025 38 H 10.059573 10.651280 12.034955 12.853450 12.376996 39 H 8.172567 8.225655 9.514324 10.638490 10.605600 40 H 5.921356 6.165183 7.505939 8.506541 8.338123 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969151 4.899077 4.952538 4.021219 45 H 3.460110 4.490120 5.708639 6.124917 5.416834 46 H 3.319205 3.651104 4.734081 5.440777 5.224097 47 H 4.011039 4.727883 5.640796 5.965557 5.414585 48 H 2.674016 3.196303 3.933208 4.245557 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516395 0.000000 33 H 3.128576 4.158445 0.000000 34 H 4.437025 4.934857 4.911505 0.000000 35 H 2.822060 7.124886 4.814849 3.506072 0.000000 36 H 7.851675 8.718842 8.589407 5.264571 5.207350 37 H 9.126906 8.298020 9.263228 5.657327 6.806055 38 H 11.029183 9.025762 10.875281 7.038951 8.934044 39 H 9.456504 7.310763 9.459477 5.028743 8.083668 40 H 7.142050 6.411455 7.557730 2.781587 5.630649 41 H 3.363022 5.301003 4.159841 3.175947 4.518452 42 H 3.383933 8.049200 4.813682 6.931871 6.047471 43 H 2.131760 8.058598 4.140113 6.556103 4.556137 44 H 2.785539 5.155752 2.705624 3.635897 2.578561 45 H 4.092608 4.583712 3.796956 2.550770 3.021597 46 H 4.245168 7.382245 6.227248 2.679910 3.059485 47 H 4.435594 8.574530 6.848998 3.916087 2.519363 48 H 3.077754 7.890651 5.746820 3.777894 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318223 0.000000 38 H 4.710401 2.458444 0.000000 39 H 6.280020 4.949500 4.293819 0.000000 40 H 4.740664 4.289742 4.949694 2.472887 0.000000 41 H 8.232531 8.831822 10.124642 7.389867 5.487385 42 H 11.088049 12.237919 13.925112 11.616282 9.525959 43 H 9.708402 11.138155 13.116471 11.561517 9.251099 44 H 6.066328 7.098717 9.049556 8.302154 6.116803 45 H 4.852520 5.510543 7.327806 6.672177 4.604545 46 H 5.807939 6.890395 8.470666 6.393384 4.055660 47 H 5.354487 6.961459 8.862524 7.537762 5.147869 48 H 6.693423 8.112302 9.930212 8.103178 5.716252 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951107 4.496248 0.000000 45 H 4.572982 7.182441 6.060080 1.771719 0.000000 46 H 3.492030 6.395901 6.057940 4.764046 4.401444 47 H 4.896170 6.880264 5.993624 4.925799 4.822364 48 H 3.557665 5.141864 4.557524 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5207998673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= 0.000002 -0.000004 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000021 0.000012 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1112 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3138 1505. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000108 -0.000000614 -0.000000558 2 9 0.000000044 -0.000000090 -0.000000111 3 9 0.000000710 0.000000848 0.000000406 4 8 0.000000166 0.000000176 0.000000114 5 7 -0.000000372 0.000000186 0.000000395 6 7 -0.000000469 0.000000325 0.000000584 7 7 -0.000000497 0.000000382 0.000000781 8 7 -0.000000036 -0.000000245 -0.000000303 9 7 -0.000000337 -0.000000216 0.000000121 10 6 -0.000000438 0.000000358 0.000000724 11 6 -0.000000258 0.000000260 0.000000472 12 6 -0.000000155 -0.000000075 0.000000098 13 6 0.000000054 0.000000049 0.000000013 14 6 0.000000206 -0.000000150 -0.000000300 15 6 0.000000496 -0.000000063 -0.000000398 16 6 0.000000094 -0.000000351 -0.000000314 17 6 -0.000000213 -0.000000494 -0.000000450 18 6 -0.000000134 -0.000000421 -0.000000423 19 6 -0.000000557 -0.000000037 -0.000000170 20 6 -0.000000187 -0.000000336 -0.000000181 21 6 -0.000000400 -0.000000628 -0.000000216 22 6 -0.000000300 -0.000000527 -0.000000278 23 6 -0.000000237 -0.000000292 0.000000005 24 6 -0.000000103 -0.000000100 0.000000163 25 6 0.000000064 -0.000000053 -0.000000107 26 6 0.000000248 0.000000239 0.000000069 27 6 0.000000439 0.000000481 0.000000184 28 6 0.000000542 0.000000621 0.000000267 29 6 0.000000520 0.000000515 0.000000208 30 6 0.000000372 0.000000274 0.000000047 31 6 0.000000255 0.000000160 -0.000000015 32 1 -0.000000589 0.000000472 0.000000904 33 1 -0.000000283 0.000000264 0.000000476 34 1 0.000000110 0.000000136 0.000000062 35 1 0.000000155 -0.000000194 -0.000000329 36 1 -0.000000298 -0.000000770 -0.000000594 37 1 -0.000000528 -0.000000695 -0.000000394 38 1 -0.000000608 -0.000000610 -0.000000268 39 1 -0.000000007 0.000000116 0.000000072 40 1 0.000000103 0.000000013 -0.000000091 41 1 0.000000451 0.000000555 0.000000275 42 1 0.000000638 0.000000643 0.000000246 43 1 0.000000335 0.000000207 -0.000000001 44 1 -0.000000270 -0.000000090 0.000000032 45 1 -0.000000359 -0.000000178 0.000000071 46 1 0.000000556 0.000000084 -0.000000343 47 1 0.000000571 -0.000000193 -0.000000578 48 1 0.000000615 0.000000059 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000904 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000054 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 57 DE= -3.64D-11 DEPred=-2.57D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00238 0.00254 0.00305 0.00381 0.00794 Eigenvalues --- 0.01007 0.01172 0.01396 0.01616 0.01668 Eigenvalues --- 0.01822 0.01929 0.02000 0.02124 0.02129 Eigenvalues --- 0.02176 0.02181 0.02212 0.02225 0.02232 Eigenvalues --- 0.02237 0.02239 0.02249 0.02264 0.02266 Eigenvalues --- 0.02275 0.02295 0.02301 0.02319 0.02336 Eigenvalues --- 0.02507 0.02582 0.02601 0.03216 0.03453 Eigenvalues --- 0.04353 0.04757 0.04968 0.05112 0.05478 Eigenvalues --- 0.05591 0.05682 0.05986 0.06535 0.06799 Eigenvalues --- 0.07280 0.08243 0.09113 0.09518 0.12699 Eigenvalues --- 0.15551 0.15823 0.15923 0.15994 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16020 Eigenvalues --- 0.16038 0.16077 0.16885 0.17199 0.17524 Eigenvalues --- 0.19141 0.19749 0.21151 0.22029 0.22282 Eigenvalues --- 0.22578 0.22995 0.23407 0.23583 0.23713 Eigenvalues --- 0.24094 0.24651 0.24938 0.24985 0.25018 Eigenvalues --- 0.25147 0.25397 0.25859 0.26064 0.26814 Eigenvalues --- 0.28099 0.28908 0.29510 0.30405 0.31039 Eigenvalues --- 0.32681 0.33787 0.34313 0.34594 0.34729 Eigenvalues --- 0.34788 0.34963 0.35047 0.35092 0.35477 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35671 Eigenvalues --- 0.35909 0.35953 0.36098 0.36242 0.37496 Eigenvalues --- 0.39367 0.39808 0.40724 0.42578 0.42806 Eigenvalues --- 0.43429 0.44140 0.46061 0.46130 0.46930 Eigenvalues --- 0.47150 0.47285 0.47391 0.47902 0.48227 Eigenvalues --- 0.48468 0.48925 0.50200 0.51906 0.52326 Eigenvalues --- 0.53111 0.53945 0.55597 0.59636 0.63006 Eigenvalues --- 0.66309 0.93769 1.30646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-7.48633189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37725273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 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0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20805 0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 0.00000 0.00000 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2.09652 A59 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 -0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06293 A76 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 -0.00000 0.00000 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-3.12467 D102 0.01280 -0.00000 0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D105 -0.01440 -0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D109 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00027 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 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 0.000040 0.000004 NO Predicted change in Energy=-3.351887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972943 7.928238 6.664855 2 9 0 -2.016170 10.804501 2.820249 3 9 0 2.344740 9.414214 -0.075971 4 8 0 1.087820 8.427485 4.442862 5 7 0 1.127861 11.183931 5.098872 6 7 0 2.113210 10.903769 5.981256 7 7 0 2.743730 12.571458 4.596197 8 7 0 -0.486055 7.382815 6.488533 9 7 0 3.760044 4.253279 12.002122 10 6 0 3.054922 11.759022 5.639482 11 6 0 1.526733 12.177229 4.283524 12 6 0 -0.105722 10.428714 5.104384 13 6 0 -0.056831 9.192887 4.166631 14 6 0 -1.345891 8.330536 4.365791 15 6 0 -1.351024 7.105477 3.440811 16 6 0 -1.469453 7.876139 5.796981 17 6 0 -2.189792 7.236992 8.030589 18 6 0 -0.870080 7.019994 7.764935 19 6 0 2.981406 4.724879 11.288157 20 6 0 0.124262 6.439278 8.684715 21 6 0 -0.111596 6.383490 10.062085 22 6 0 0.818869 5.820874 10.917621 23 6 0 2.013446 5.307975 10.404186 24 6 0 2.264019 5.367366 9.031237 25 6 0 1.324909 5.929164 8.183004 26 6 0 0.055930 9.654893 2.717216 27 6 0 1.166446 9.314374 1.949505 28 6 0 1.262917 9.758364 0.642232 29 6 0 0.289383 10.541605 0.048751 30 6 0 -0.823600 10.889346 0.803601 31 6 0 -0.916908 10.443646 2.108405 32 1 0 3.998553 11.804291 6.164357 33 1 0 0.904349 12.576055 3.495471 34 1 0 0.953502 8.014742 5.316081 35 1 0 -2.208353 8.957942 4.130507 36 1 0 -2.739654 7.013099 8.931734 37 1 0 -1.023529 6.799213 10.475490 38 1 0 0.630515 5.783431 11.984216 39 1 0 3.191759 4.971242 8.634998 40 1 0 1.514494 5.971145 7.117717 41 1 0 1.950172 8.707160 2.381148 42 1 0 0.405462 10.868340 -0.977364 43 1 0 -1.620083 11.499949 0.395464 44 1 0 -0.926497 11.086865 4.818632 45 1 0 -0.258461 10.105083 6.133477 46 1 0 -0.459442 6.501173 3.614709 47 1 0 -2.233430 6.489527 3.627012 48 1 0 -1.363300 7.411822 2.393497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895844 0.000000 3 F 8.713473 5.416505 0.000000 4 O 4.655781 4.232946 4.793051 0.000000 5 N 5.465202 3.901413 5.602829 2.833716 0.000000 6 N 5.932119 5.201307 6.241985 3.090317 1.352037 7 N 7.649783 5.378920 5.653012 4.465206 2.188366 8 N 2.552095 5.244568 7.431871 2.784455 4.357105 9 N 9.344777 12.672409 13.210552 9.039203 10.130014 10 C 7.215362 5.880064 6.218431 4.049757 2.082439 11 C 6.631119 4.071575 5.225762 3.778706 1.345561 12 C 4.111983 3.001383 5.819799 2.422204 1.446413 13 C 4.042792 2.872117 4.880185 1.404411 2.497363 14 C 2.845143 2.993071 5.875744 2.436860 3.846911 15 C 3.701623 3.809238 5.599705 2.949538 5.052506 16 C 1.736779 4.211311 7.169750 2.945720 4.263201 17 C 1.719411 6.317032 9.540366 5.003179 5.931282 18 C 2.541085 6.331345 8.806087 4.104945 5.332732 19 C 8.190891 11.560408 12.310102 8.009558 9.135766 20 C 3.986166 7.617649 9.514746 4.782753 6.031352 21 C 4.702630 8.695799 10.862737 6.098539 7.015267 22 C 6.074935 9.921764 11.666167 6.984931 7.919324 23 C 6.761099 10.196357 11.260757 6.791576 7.966020 24 C 6.291550 9.298324 9.966180 5.639234 7.112438 25 C 4.977209 7.980655 9.021990 4.504052 6.096169 26 C 5.266807 2.371879 3.619181 2.355670 3.026430 27 C 6.425763 3.620458 2.345400 2.647562 3.662683 28 C 7.587084 4.073152 1.343353 4.030717 4.681038 29 C 7.825937 3.614677 2.347564 4.941176 5.159395 30 C 6.909568 2.344417 3.603893 4.791504 4.726980 31 C 5.596051 1.358424 4.058272 3.678794 3.697566 32 H 7.992248 6.954101 6.883985 4.778988 3.124256 33 H 6.832319 3.481919 4.982686 4.259324 2.135149 34 H 4.152546 4.778167 5.741803 0.975147 3.181405 35 H 2.840388 2.272331 6.215569 3.353164 4.125904 36 H 2.455737 7.228306 10.618624 6.066302 6.858888 37 H 4.426720 8.696573 11.380545 6.595580 7.263763 38 H 6.773530 10.779349 12.710990 8.004509 8.764742 39 H 7.115394 9.744780 9.815214 5.826335 7.440521 40 H 4.916542 7.368524 8.018304 3.656571 5.603424 41 H 6.572209 4.508162 2.587092 2.252229 3.767840 42 H 8.857840 4.504469 2.586076 5.983497 6.127161 43 H 7.341159 2.553452 4.504704 5.757969 5.456474 44 H 4.192064 2.293611 6.120122 3.357228 2.075655 45 H 3.519862 3.815260 6.768398 2.735871 2.038678 46 H 4.202094 4.644695 5.474519 2.605865 5.162411 47 H 3.441694 4.395119 6.574612 3.930902 5.958362 48 H 4.593706 3.481181 4.884405 3.352531 5.268182 6 7 8 9 10 6 N 0.000000 7 N 2.257682 0.000000 8 N 4.405749 6.398005 0.000000 9 N 9.120960 11.183592 7.630401 0.000000 10 C 1.317228 1.358431 5.693030 9.864917 0.000000 11 C 2.201806 1.316914 5.647990 11.285098 2.085397 12 C 2.432743 3.601247 3.367198 10.032893 3.470694 13 C 3.305912 4.409355 2.975201 10.018143 4.293873 14 C 4.603980 5.896059 2.478614 10.050281 5.722234 15 C 5.734265 6.926678 3.180204 10.370830 6.775101 16 C 4.694248 6.421745 1.299493 8.886874 5.964189 17 C 6.013388 8.036865 2.302590 7.750882 7.326197 18 C 5.212028 7.342975 1.381418 6.859047 6.510114 19 C 8.191193 10.315407 6.490323 1.156906 9.021758 20 C 5.585363 7.821842 2.466975 5.385415 6.794254 21 C 6.483505 8.736118 3.729496 4.826090 7.647391 22 C 7.202696 9.446474 4.874352 3.504855 8.253501 23 C 7.133384 9.328678 5.087711 2.591600 8.087217 24 C 6.322728 8.473408 4.253268 3.507911 7.278929 25 C 5.496891 7.681035 2.874704 4.829507 6.591638 26 C 4.055373 4.388758 4.436093 11.362543 4.686251 27 C 4.435939 4.483459 5.202351 11.549743 4.812336 28 C 5.526312 5.073475 6.548386 12.868128 5.673308 29 C 6.217083 5.551882 7.214572 13.945309 6.355044 30 C 5.952577 5.471667 6.687910 13.800510 6.259794 31 C 4.938856 4.910903 5.360955 12.572993 5.474865 32 H 2.097376 2.149941 6.306048 9.547470 1.080732 33 H 3.230637 2.143582 6.153161 12.238739 3.144724 34 H 3.183372 4.948415 1.961198 8.168747 4.305832 35 H 5.087968 6.147967 3.317774 10.941570 6.150213 36 H 6.884251 8.930830 3.344343 7.699998 8.181675 37 H 6.847237 9.059643 4.065132 5.629828 8.038684 38 H 8.028186 10.253087 5.831577 3.483624 9.046606 39 H 6.587905 8.618347 4.893803 3.489405 7.420633 40 H 5.097135 7.171695 2.528019 5.643667 6.169086 41 H 4.220480 4.524266 4.955775 10.755271 4.599030 42 H 7.165198 6.279546 8.287539 14.949225 7.183008 43 H 6.744922 6.151192 7.440585 14.702874 7.030115 44 H 3.259606 3.965357 4.086875 10.966499 4.120350 45 H 2.507168 4.178443 2.754743 9.210482 3.736047 46 H 5.621559 6.933396 3.006138 9.654315 6.640439 47 H 6.627312 7.918417 3.469810 10.538738 7.732029 48 H 6.095230 6.952800 4.188045 11.338022 6.996803 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380479 1.552108 0.000000 14 C 4.801644 2.546741 1.563647 0.000000 15 C 5.891886 3.919458 2.561060 1.535051 0.000000 16 C 5.455920 2.975750 2.527325 1.506669 2.481831 17 C 7.229038 4.805529 4.827548 3.916472 4.667642 18 C 6.667984 4.391144 4.281429 3.673975 4.351627 19 C 10.330464 8.961202 8.939246 8.924428 9.274591 20 C 7.366240 5.365376 5.294170 4.938756 5.488061 21 C 8.345256 6.398646 6.530857 6.145099 6.774859 22 C 9.214964 7.475345 7.596920 7.342416 7.890585 23 C 9.213363 7.668164 7.634506 7.542098 7.939727 24 C 8.334184 6.830307 6.609489 6.601380 6.880584 25 C 7.367836 5.636537 5.356524 5.241267 5.570703 26 C 3.313422 2.514657 1.525440 2.537089 3.000438 27 C 3.711252 3.579585 2.535116 3.621907 3.666180 28 C 4.379442 4.715224 3.805638 4.765444 4.658598 29 C 4.705274 5.072305 4.346935 5.118572 5.099410 30 C 4.392331 4.384549 3.843940 4.416955 4.642275 31 C 3.702409 3.103890 2.557425 3.121706 3.620377 32 H 3.128340 4.456548 5.220773 6.623057 7.623288 33 H 1.080487 2.867040 3.580523 4.883182 5.917509 34 H 4.326786 2.644623 1.931330 2.507984 3.107127 35 H 4.933365 2.744570 2.164614 1.092171 2.154604 36 H 8.153291 5.766509 5.886869 4.952379 5.664545 37 H 8.588792 6.547093 6.816589 6.306924 7.048955 38 H 10.049105 8.333833 8.556370 8.272504 8.869277 39 H 8.581019 7.288526 6.952835 7.078223 7.222978 40 H 6.822630 5.152526 4.643016 4.617535 4.797660 41 H 3.979915 3.821841 2.729825 3.865836 3.819184 42 H 5.536008 6.119007 5.429691 6.169035 6.063386 43 H 5.047590 5.061103 4.689136 5.087618 5.353309 44 H 2.737439 1.090179 2.183708 2.824590 4.234391 45 H 3.301974 1.089541 2.177439 2.730611 4.176336 46 H 6.050605 4.215427 2.777055 2.167137 1.091028 47 H 6.849802 4.714548 3.512396 2.173208 1.092111 48 H 5.885032 4.246416 2.832501 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607855 5.702157 0.000000 20 C 3.597708 2.533589 1.473752 4.228516 0.000000 21 C 4.718356 3.028918 2.501467 3.717648 1.398531 22 C 5.973398 4.403679 3.772250 2.452564 2.418837 23 C 6.320790 5.198296 4.267480 1.434695 2.793823 24 C 5.540141 4.932872 3.762616 2.453797 2.418188 25 C 4.158398 3.753234 2.486498 3.719712 1.397671 26 C 3.869847 6.254713 5.768852 10.311376 6.779078 27 C 4.880528 7.249788 6.575017 10.562574 7.396984 28 C 6.130257 8.536177 7.923461 11.900625 8.774645 29 C 6.575741 8.987575 8.560701 12.938529 9.562229 30 C 5.867741 8.211913 7.964560 12.743808 9.100192 31 C 4.528023 6.853840 6.612103 11.496477 7.769610 32 H 6.742731 7.914458 7.011058 8.798068 7.081363 33 H 5.746398 7.658106 7.228190 11.255269 8.074455 34 H 2.474103 4.225368 3.211208 7.113458 3.810173 35 H 2.119766 4.262939 4.330783 9.802263 5.703119 36 H 3.490691 1.079139 2.203809 6.596908 2.931263 37 H 4.821521 2.743968 2.723858 4.582881 2.157280 38 H 6.860843 5.069333 4.645773 2.670527 3.401931 39 H 6.182205 5.870266 4.631731 2.672863 3.401049 40 H 3.778529 4.019631 2.684244 4.593210 2.146479 41 H 4.904320 7.156597 6.307576 9.811056 6.943500 42 H 7.639393 10.053121 9.636626 13.957815 10.632565 43 H 6.506234 8.763133 8.656882 13.628134 9.867361 44 H 3.400107 5.170503 5.022283 9.879338 6.136021 45 H 2.558891 3.943985 3.543093 8.124903 4.482568 46 H 2.770012 4.799535 4.202639 8.595142 5.103872 47 H 2.686097 4.466776 4.388908 9.434067 5.580465 48 H 3.436650 5.700040 5.408247 10.257247 6.537439 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781852 2.419209 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384573 0.000000 26 C 8.042216 9.084515 9.045279 7.945150 6.735444 27 C 8.719944 9.630808 9.394162 8.181349 7.095158 28 C 10.100133 11.012929 10.754766 9.521474 8.457532 29 C 10.849773 11.861619 11.730231 10.552583 9.408135 30 C 10.321299 11.431558 11.461752 10.378808 9.147409 31 C 8.966293 10.098773 10.187348 9.154918 7.893481 32 H 7.840324 8.276786 8.007429 7.256832 6.763167 33 H 9.082974 10.036338 10.088876 9.190137 8.144384 34 H 5.130299 6.017344 5.859938 4.746413 3.564663 35 H 6.797633 8.066609 8.396719 7.543971 6.170913 36 H 2.929298 4.245966 5.259993 5.268309 4.272726 37 H 1.084137 2.132383 3.384095 3.865751 3.395238 38 H 2.146016 1.083745 2.152917 3.400224 3.866863 39 H 3.865640 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865972 3.389635 2.141937 1.082839 41 H 8.285356 9.081953 8.713645 7.448249 6.462952 42 H 11.926888 12.928205 12.768828 11.570957 10.447640 43 H 11.040709 12.203121 12.317369 11.281463 10.017605 44 H 7.090811 8.244673 8.557876 7.787047 6.556654 45 H 5.413481 6.511767 6.812691 6.099662 4.913850 46 H 6.457825 7.445093 7.323654 6.167783 4.937654 47 H 6.776694 7.931998 8.084683 7.119827 5.807998 48 H 7.837824 8.941682 8.944257 7.835614 6.553102 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.661004 5.655572 6.493333 7.263123 7.268286 33 H 3.139854 3.619015 4.026031 4.049327 3.616208 34 H 3.201536 3.615000 4.998082 5.879699 5.637723 35 H 2.758643 4.033991 4.985825 5.040576 4.088541 36 H 7.308529 8.324963 9.605878 10.026605 9.206688 37 H 8.337323 9.155023 10.520331 11.155543 10.503075 38 H 10.059605 10.651300 12.034974 12.853479 12.377034 39 H 8.172524 8.225600 9.514266 10.638438 10.605557 40 H 5.921302 6.165123 7.505879 8.506485 8.338072 41 H 2.144597 1.081320 2.145035 3.400513 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726106 3.969134 4.899058 4.952519 4.021203 45 H 3.460109 4.490123 5.708640 6.124915 5.416829 46 H 3.319194 3.651097 4.734070 5.440761 5.224078 47 H 4.011040 4.727890 5.640802 5.965558 5.414580 48 H 2.674019 3.196318 3.933217 4.245555 3.861634 31 32 33 34 35 31 C 0.000000 32 H 6.516429 0.000000 33 H 3.128593 4.158445 0.000000 34 H 4.437025 4.934834 4.911478 0.000000 35 H 2.822064 7.124881 4.814865 3.506072 0.000000 36 H 7.851680 8.718791 8.589423 5.264564 5.207348 37 H 9.126958 8.298071 9.263330 5.657354 6.806080 38 H 11.029223 9.025807 10.875363 7.038969 8.934060 39 H 9.456466 7.310645 9.459395 5.028707 8.083651 40 H 7.142002 6.411321 7.557631 2.781527 5.630628 41 H 3.363022 5.301015 4.159785 3.175946 4.518460 42 H 3.383933 8.049254 4.813672 6.931871 6.047479 43 H 2.131760 8.058648 4.140145 6.556103 4.556140 44 H 2.785526 5.155753 2.705631 3.635903 2.578563 45 H 4.092601 4.583713 3.796960 2.550787 3.021573 46 H 4.245152 7.382241 6.227225 2.679920 3.059485 47 H 4.435590 8.574522 6.848999 3.916091 2.519367 48 H 3.077742 7.890667 5.746815 3.777908 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318191 0.000000 38 H 4.710389 2.458441 0.000000 39 H 6.280039 4.949500 4.293819 0.000000 40 H 4.740685 4.289743 4.949693 2.472886 0.000000 41 H 8.232527 8.831848 10.124653 7.389808 5.487320 42 H 11.088051 12.237961 13.925139 11.616226 9.525902 43 H 9.708407 11.138210 13.116514 11.561477 9.251050 44 H 6.066359 7.098832 9.049657 8.302140 6.116766 45 H 4.852517 5.510642 7.327898 6.672177 4.604513 46 H 5.807943 6.890381 8.470644 6.393376 4.055666 47 H 5.354481 6.961423 8.862483 7.537757 5.147880 48 H 6.693421 8.112296 9.930199 8.103168 5.716250 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458650 5.951088 4.496234 0.000000 45 H 4.572989 7.182439 6.060071 1.771719 0.000000 46 H 3.492032 6.395884 6.057919 4.764047 4.401449 47 H 4.896182 6.880264 5.993616 4.925805 4.822356 48 H 3.557689 5.141861 4.557505 4.424706 4.739386 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308877 0.0724176 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209269389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000058 -0.000000 0.000006 Rot= 1.000000 0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3248 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2791 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000047 -0.000000650 -0.000000685 2 9 0.000000113 -0.000000060 -0.000000148 3 9 0.000000629 0.000000868 0.000000471 4 8 -0.000000104 0.000000521 -0.000000014 5 7 0.000000056 0.000000028 0.000000524 6 7 -0.000000670 -0.000000064 0.000000450 7 7 -0.000000669 0.000000621 0.000000820 8 7 0.000000226 -0.000000414 0.000000136 9 7 -0.000000262 -0.000000181 0.000000221 10 6 -0.000000652 0.000000375 0.000000585 11 6 -0.000000023 0.000000526 0.000000352 12 6 -0.000000533 0.000000160 0.000000322 13 6 0.000000465 -0.000000212 -0.000000256 14 6 0.000000099 -0.000000185 -0.000000283 15 6 0.000000715 -0.000000045 -0.000000471 16 6 -0.000000233 0.000000036 -0.000000540 17 6 -0.000000002 -0.000000823 -0.000000504 18 6 -0.000000179 -0.000000356 -0.000000217 19 6 -0.000000261 -0.000000285 0.000000102 20 6 -0.000000162 -0.000000378 -0.000000294 21 6 -0.000000443 -0.000000397 -0.000000516 22 6 -0.000000438 -0.000000489 0.000000002 23 6 -0.000000367 -0.000000176 -0.000000209 24 6 0.000000046 -0.000000137 -0.000000119 25 6 -0.000000382 -0.000000073 -0.000000025 26 6 0.000000245 0.000000225 0.000000028 27 6 0.000000227 0.000000547 0.000000275 28 6 0.000000814 0.000000528 0.000000038 29 6 0.000000501 0.000000553 0.000000314 30 6 0.000000265 0.000000362 0.000000066 31 6 0.000000237 0.000000080 0.000000053 32 1 -0.000000594 0.000000403 0.000000869 33 1 -0.000000307 0.000000157 0.000000572 34 1 -0.000000068 -0.000000010 0.000000124 35 1 0.000000267 -0.000000262 -0.000000374 36 1 -0.000000295 -0.000000788 -0.000000607 37 1 -0.000000520 -0.000000634 -0.000000432 38 1 -0.000000542 -0.000000588 -0.000000212 39 1 -0.000000019 0.000000093 0.000000135 40 1 0.000000067 0.000000009 -0.000000077 41 1 0.000000449 0.000000462 0.000000220 42 1 0.000000654 0.000000655 0.000000184 43 1 0.000000397 0.000000219 -0.000000031 44 1 -0.000000294 -0.000000131 0.000000215 45 1 -0.000000157 -0.000000107 0.000000098 46 1 0.000000537 0.000000051 -0.000000309 47 1 0.000000521 -0.000000181 -0.000000572 48 1 0.000000599 0.000000146 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000869 RMS 0.000000391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000111 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 58 DE= 1.02D-10 DEPred=-3.35D-11 R=-3.05D+00 Trust test=-3.05D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00231 0.00287 0.00320 0.00392 0.00790 Eigenvalues --- 0.01006 0.01157 0.01399 0.01610 0.01657 Eigenvalues --- 0.01822 0.01930 0.01993 0.02123 0.02129 Eigenvalues --- 0.02177 0.02182 0.02212 0.02224 0.02233 Eigenvalues --- 0.02237 0.02241 0.02249 0.02264 0.02274 Eigenvalues --- 0.02278 0.02295 0.02301 0.02322 0.02341 Eigenvalues --- 0.02508 0.02585 0.02595 0.03217 0.03456 Eigenvalues --- 0.04341 0.04774 0.04978 0.05126 0.05475 Eigenvalues --- 0.05592 0.05678 0.05989 0.06543 0.06820 Eigenvalues --- 0.07269 0.08241 0.09109 0.09499 0.12689 Eigenvalues --- 0.15527 0.15833 0.15922 0.15993 0.16001 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16018 Eigenvalues --- 0.16034 0.16071 0.16905 0.17247 0.17540 Eigenvalues --- 0.19139 0.19722 0.21172 0.22029 0.22259 Eigenvalues --- 0.22616 0.22992 0.23393 0.23581 0.23703 Eigenvalues --- 0.24070 0.24652 0.24934 0.24986 0.25016 Eigenvalues --- 0.25151 0.25397 0.25859 0.26038 0.26669 Eigenvalues --- 0.28101 0.28897 0.29501 0.30427 0.31034 Eigenvalues --- 0.32633 0.33695 0.34287 0.34596 0.34726 Eigenvalues --- 0.34759 0.34965 0.35040 0.35094 0.35476 Eigenvalues --- 0.35533 0.35570 0.35594 0.35631 0.35671 Eigenvalues --- 0.35907 0.35951 0.36098 0.36227 0.37485 Eigenvalues --- 0.39349 0.39799 0.40628 0.42529 0.42804 Eigenvalues --- 0.43426 0.44065 0.46044 0.46111 0.46923 Eigenvalues --- 0.47152 0.47279 0.47387 0.47872 0.48212 Eigenvalues --- 0.48469 0.48913 0.50178 0.51907 0.52322 Eigenvalues --- 0.53110 0.53945 0.55598 0.59633 0.63028 Eigenvalues --- 0.66210 0.93877 1.30663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.87621941D-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= 2.30713733D-03 Quartic linear search produced a step of -0.89403. Iteration 1 RMS(Cart)= 0.00003996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 0.00000 -0.00000 0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 -0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 0.00000 -0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 -0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 -0.00000 0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 -0.00000 0.00000 1.90964 A4 2.10699 -0.00000 -0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 -0.00000 0.00000 0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 -0.00000 0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 -0.00000 -0.00000 1.92950 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 -0.00000 -0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 -0.00000 0.00000 1.92414 A19 1.91619 -0.00000 -0.00000 0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 0.00000 -0.00000 1.91854 A22 1.92442 -0.00000 -0.00000 0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 -0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 0.00000 1.91367 A25 1.91266 0.00000 0.00000 -0.00000 0.00000 1.91266 A26 1.92729 0.00000 -0.00000 0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 -0.00000 0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 -0.00000 -0.00000 1.93363 A29 1.88258 0.00000 -0.00000 -0.00000 -0.00000 1.88258 A30 1.90861 0.00000 0.00000 -0.00000 0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 -0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 -0.00000 0.00000 1.98293 A40 2.13722 -0.00000 -0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 0.00000 -0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 -0.00000 -0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 -0.00000 0.00000 2.08586 A47 2.20697 -0.00000 -0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 -0.00000 -0.00000 0.00000 -0.00000 2.11367 A49 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 0.00000 -0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 -0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09075 -0.00000 -0.00000 0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 -0.00000 0.00000 2.10104 A56 2.09137 -0.00000 -0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 -0.00000 -0.00000 0.00000 -0.00000 2.09373 A58 2.09652 0.00000 -0.00000 -0.00000 -0.00000 2.09651 A59 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A60 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A61 2.09133 -0.00000 -0.00000 0.00000 -0.00000 2.09133 A62 2.10009 0.00000 0.00000 -0.00000 0.00000 2.10009 A63 2.10695 0.00000 -0.00000 -0.00000 -0.00000 2.10695 A64 2.08219 -0.00000 -0.00000 -0.00000 -0.00000 2.08219 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.10458 -0.00000 -0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 0.00000 0.00000 0.00000 0.00000 2.13567 A68 2.04279 -0.00000 -0.00000 0.00000 -0.00000 2.04279 A69 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A70 2.08900 -0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 -0.00000 -0.00000 0.00000 -0.00000 2.10213 A72 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A73 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A74 2.13868 -0.00000 -0.00000 -0.00000 -0.00000 2.13868 A75 2.06293 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09652 -0.00000 -0.00000 -0.00000 -0.00000 2.09652 A77 2.12373 -0.00000 -0.00000 -0.00000 -0.00000 2.12373 A78 2.07881 -0.00000 -0.00000 -0.00000 -0.00000 2.07881 A79 2.12401 -0.00000 -0.00000 -0.00000 -0.00000 2.12401 A80 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A81 2.07909 0.00000 -0.00000 0.00000 0.00000 2.07909 A82 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.15110 -0.00000 -0.00000 -0.00000 -0.00000 2.15110 A84 3.14007 -0.00000 -0.00000 0.00000 0.00000 3.14007 A85 3.14369 -0.00000 -0.00000 0.00000 -0.00000 3.14369 D1 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D2 3.11414 0.00000 0.00000 -0.00000 0.00000 3.11414 D3 0.00716 -0.00000 0.00000 -0.00000 0.00000 0.00716 D4 -3.11223 -0.00000 0.00000 0.00000 0.00000 -3.11222 D5 1.22002 -0.00000 -0.00000 0.00000 -0.00000 1.22002 D6 -0.89177 0.00000 -0.00000 0.00000 -0.00000 -0.89178 D7 -2.98790 0.00000 -0.00000 -0.00000 -0.00000 -2.98790 D8 0.00234 0.00000 -0.00000 -0.00000 -0.00000 0.00234 D9 3.11246 0.00000 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0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 -0.00000 0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 -0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 0.00000 -0.00000 0.00000 3.14105 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 0.000040 0.000004 NO Predicted change in Energy=-5.175022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972944 7.928210 6.664841 2 9 0 -2.016163 10.804506 2.820263 3 9 0 2.344743 9.414233 -0.075970 4 8 0 1.087825 8.427474 4.442857 5 7 0 1.127860 11.183930 5.098868 6 7 0 2.113227 10.903771 5.981231 7 7 0 2.743696 12.571494 4.596190 8 7 0 -0.486051 7.382805 6.488529 9 7 0 3.760033 4.253287 12.002141 10 6 0 3.054918 11.759047 5.639456 11 6 0 1.526700 12.177250 4.283530 12 6 0 -0.105715 10.428698 5.104395 13 6 0 -0.056825 9.192879 4.166632 14 6 0 -1.345884 8.330526 4.365785 15 6 0 -1.351013 7.105471 3.440801 16 6 0 -1.469450 7.876124 5.796974 17 6 0 -2.189794 7.236966 8.030577 18 6 0 -0.870080 7.019980 7.764928 19 6 0 2.981396 4.724883 11.288171 20 6 0 0.124261 6.439270 8.684713 21 6 0 -0.111571 6.383552 10.062090 22 6 0 0.818891 5.820939 10.917632 23 6 0 2.013439 5.307975 10.404194 24 6 0 2.263987 5.367297 9.031238 25 6 0 1.324879 5.929092 8.182999 26 6 0 0.055935 9.654895 2.717220 27 6 0 1.166450 9.314380 1.949506 28 6 0 1.262921 9.758379 0.642236 29 6 0 0.289388 10.541627 0.048762 30 6 0 -0.823594 10.889363 0.803615 31 6 0 -0.916901 10.443654 2.108416 32 1 0 3.998557 11.804322 6.164316 33 1 0 0.904296 12.576076 3.495493 34 1 0 0.953506 8.014726 5.316075 35 1 0 -2.208347 8.957932 4.130501 36 1 0 -2.739657 7.013064 8.931720 37 1 0 -1.023481 6.799329 10.475494 38 1 0 0.630559 5.783550 11.984232 39 1 0 3.191704 4.971123 8.634997 40 1 0 1.514443 5.971022 7.117707 41 1 0 1.950175 8.707160 2.381143 42 1 0 0.405467 10.868369 -0.977351 43 1 0 -1.620075 11.499971 0.395482 44 1 0 -0.926502 11.086843 4.818663 45 1 0 -0.258431 10.105057 6.133488 46 1 0 -0.459435 6.501163 3.614703 47 1 0 -2.233423 6.489523 3.626992 48 1 0 -1.363280 7.411821 2.393488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895843 0.000000 3 F 8.713472 5.416505 0.000000 4 O 4.655784 4.232946 4.793051 0.000000 5 N 5.465215 3.901395 5.602819 2.833725 0.000000 6 N 5.932151 5.201291 6.241956 3.090321 1.352036 7 N 7.649796 5.378887 5.653012 4.465234 2.188366 8 N 2.552095 5.244564 7.431874 2.784455 4.357111 9 N 9.344774 12.672402 13.210571 9.039209 10.130021 10 C 7.215389 5.880039 6.218408 4.049775 2.082438 11 C 6.631122 4.071542 5.225772 3.778731 1.345561 12 C 4.111987 3.001383 5.819800 2.422203 1.446413 13 C 4.042794 2.872117 4.880184 1.404410 2.497364 14 C 2.845143 2.993073 5.875742 2.436859 3.846912 15 C 3.701620 3.809245 5.599704 2.949533 5.052507 16 C 1.736779 4.211309 7.169750 2.945721 4.263208 17 C 1.719412 6.317029 9.540368 5.003182 5.931295 18 C 2.541085 6.331339 8.806090 4.104947 5.332740 19 C 8.190888 11.560401 12.310119 8.009564 9.135773 20 C 3.986164 7.617642 9.514753 4.782756 6.031359 21 C 4.702630 8.695767 10.862724 6.098520 7.015226 22 C 6.074935 9.921736 11.666159 6.984916 7.919289 23 C 6.761096 10.196350 11.260771 6.791581 7.966027 24 C 6.291546 9.298340 9.966216 5.639262 7.112491 25 C 4.977205 7.980674 9.022024 4.504084 6.096229 26 C 5.266807 2.371879 3.619181 2.355671 3.026419 27 C 6.425763 3.620458 2.345400 2.647562 3.662675 28 C 7.587083 4.073153 1.343353 4.030718 4.681026 29 C 7.825935 3.614677 2.347564 4.941176 5.159376 30 C 6.909566 2.344417 3.603893 4.791504 4.726959 31 C 5.596050 1.358424 4.058273 3.678794 3.697548 32 H 7.992284 6.954076 6.883952 4.779004 3.124255 33 H 6.832306 3.481878 4.982719 4.259352 2.135149 34 H 4.152549 4.778167 5.741804 0.975147 3.181419 35 H 2.840390 2.272332 6.215564 3.353163 4.125903 36 H 2.455739 7.228304 10.618626 6.066306 6.858904 37 H 4.426721 8.696517 11.380512 6.595542 7.263683 38 H 6.773531 10.779307 12.710970 8.004484 8.764682 39 H 7.115390 9.744812 9.815270 5.826380 7.440607 40 H 4.916535 7.368566 8.018360 3.656635 5.603532 41 H 6.572209 4.508162 2.587091 2.252229 3.767840 42 H 8.857838 4.504469 2.586076 5.983497 6.127142 43 H 7.341157 2.553453 4.504704 5.757969 5.456452 44 H 4.192047 2.293617 6.120139 3.357229 2.075655 45 H 3.519884 3.815274 6.768392 2.735859 2.038678 46 H 4.202086 4.644706 5.474529 2.605865 5.162418 47 H 3.441691 4.395121 6.574608 3.930901 5.958364 48 H 4.593705 3.481192 4.884395 3.352519 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405769 6.398024 0.000000 9 N 9.120979 11.183632 7.630402 0.000000 10 C 1.317228 1.358431 5.693055 9.864957 0.000000 11 C 2.201806 1.316914 5.647999 11.285119 2.085397 12 C 2.432742 3.601248 3.367187 10.032876 3.470694 13 C 3.305911 4.409362 2.975199 10.018142 4.293876 14 C 4.603988 5.896064 2.478614 10.050284 5.722242 15 C 5.734268 6.926686 3.180208 10.370839 6.775108 16 C 4.694269 6.421758 1.299494 8.886874 5.964210 17 C 6.013423 8.036885 2.302590 7.750878 7.326232 18 C 5.212056 7.342996 1.381418 6.859046 6.510146 19 C 8.191214 10.315445 6.490324 1.156906 9.021798 20 C 5.585389 7.821869 2.466975 5.385414 6.794289 21 C 6.483480 8.736088 3.729488 4.826090 7.647372 22 C 7.202675 9.446454 4.874346 3.504855 8.253489 23 C 7.133407 9.328713 5.087711 2.591600 8.087257 24 C 6.322801 8.473501 4.253275 3.507911 7.279026 25 C 5.496972 7.681129 2.874714 4.829507 6.591739 26 C 4.055355 4.388751 4.436092 11.362547 4.686237 27 C 4.435917 4.483463 5.202352 11.549754 4.812322 28 C 5.526284 5.073467 6.548388 12.868141 5.673282 29 C 6.217052 5.551855 7.214573 13.945317 6.355008 30 C 5.952549 5.471632 6.687910 13.800512 6.259758 31 C 4.938834 4.910876 5.360953 12.572993 5.474838 32 H 2.097375 2.149941 6.306080 9.547525 1.080732 33 H 3.230636 2.143583 6.153161 12.238754 3.144724 34 H 3.183389 4.948449 1.961198 8.168751 4.305861 35 H 5.087975 6.147961 3.317774 10.941570 6.150215 36 H 6.884291 8.930852 3.344343 7.699989 8.181715 37 H 6.847172 9.059565 4.065116 5.629830 8.038619 38 H 8.028137 10.253033 5.831568 3.483623 9.046560 39 H 6.588012 8.618487 4.893815 3.489405 7.420774 40 H 5.097267 7.171844 2.528038 5.643668 6.169240 41 H 4.220464 4.524288 4.955778 10.755286 4.599029 42 H 7.165164 6.279516 8.287540 14.949236 7.182969 43 H 6.744894 6.151147 7.440584 14.702875 7.030075 44 H 3.259606 3.965355 4.086850 10.966469 4.120348 45 H 2.507167 4.178440 2.754727 9.210448 3.736045 46 H 5.621566 6.933418 3.006139 9.654324 6.640455 47 H 6.627322 7.918424 3.469820 10.538757 7.732040 48 H 6.095221 6.952796 4.188046 11.338029 6.996796 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801645 2.546742 1.563647 0.000000 15 C 5.891890 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975747 2.527324 1.506669 2.481831 17 C 7.229045 4.805526 4.827548 3.916472 4.667643 18 C 6.667992 4.391134 4.281426 3.673975 4.351630 19 C 10.330484 8.961185 8.939245 8.924430 9.274599 20 C 7.366252 5.365362 5.294168 4.938757 5.488067 21 C 8.345216 6.398592 6.530830 6.145090 6.774870 22 C 9.214933 7.475297 7.596898 7.342409 7.890596 23 C 9.213380 7.668148 7.634504 7.542099 7.939734 24 C 8.334253 6.830327 6.609511 6.601389 6.880586 25 C 7.367908 5.636565 5.356549 5.241278 5.570702 26 C 3.313419 2.514658 1.525440 2.537089 3.000440 27 C 3.711263 3.579586 2.535115 3.621905 3.666178 28 C 4.379445 4.715226 3.805638 4.765443 4.658598 29 C 4.705260 5.072306 4.346934 5.118572 5.099413 30 C 4.392305 4.384550 3.843940 4.416955 4.642280 31 C 3.702387 3.103891 2.557425 3.121707 3.620382 32 H 3.128339 4.456548 5.220776 6.623068 7.623296 33 H 1.080487 2.867040 3.580531 4.883177 5.917511 34 H 4.326812 2.644621 1.931329 2.507983 3.107123 35 H 4.933356 2.744574 2.164614 1.092171 2.154604 36 H 8.153299 5.766509 5.886871 4.952380 5.664544 37 H 8.588706 6.547008 6.816542 6.306905 7.048965 38 H 10.049043 8.333766 8.556336 8.272493 8.869291 39 H 8.581128 7.288570 6.952874 7.078239 7.222977 40 H 6.822754 5.152593 4.643069 4.617554 4.797651 41 H 3.979941 3.821842 2.729824 3.865833 3.819179 42 H 5.535992 6.119008 5.429691 6.169034 6.063389 43 H 5.047556 5.061104 4.689136 5.087619 5.353316 44 H 2.737436 1.090178 2.183709 2.824582 4.234387 45 H 3.301972 1.089541 2.177439 2.730621 4.176341 46 H 6.050622 4.215428 2.777059 2.167137 1.091028 47 H 6.849803 4.714548 3.512396 2.173207 1.092111 48 H 5.885028 4.246415 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607851 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718349 3.028923 2.501466 3.717648 1.398531 22 C 5.973393 4.403681 3.772249 2.452563 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793821 24 C 5.540146 4.932864 3.762615 2.453797 2.418187 25 C 4.158404 3.753225 2.486497 3.719712 1.397670 26 C 3.869846 6.254713 5.768851 10.311379 6.779077 27 C 4.880528 7.249789 6.575018 10.562584 7.396988 28 C 6.130257 8.536178 7.923463 11.900637 8.774649 29 C 6.575740 8.987575 8.560700 12.938537 9.562231 30 C 5.867740 8.211911 7.964557 12.743810 9.100191 31 C 4.528022 6.853838 6.612100 11.496476 7.769608 32 H 6.742757 7.914503 7.011100 8.798123 7.081410 33 H 5.746392 7.658098 7.228187 11.255283 8.074457 34 H 2.474104 4.225372 3.211210 7.113462 3.810175 35 H 2.119766 4.262940 4.330782 9.802264 5.703119 36 H 3.490692 1.079139 2.203808 6.596900 2.931259 37 H 4.821506 2.743981 2.723855 4.582882 2.157278 38 H 6.860836 5.069339 4.645773 2.670527 3.401931 39 H 6.182214 5.870255 4.631730 2.672863 3.401049 40 H 3.778540 4.019617 2.684243 4.593211 2.146479 41 H 4.904320 7.156600 6.307579 9.811070 6.943507 42 H 7.639393 10.053121 9.636626 13.957824 10.632567 43 H 6.506233 8.763131 8.656879 13.628134 9.867358 44 H 3.400088 5.170478 5.022254 9.879308 6.135991 45 H 2.558896 3.943990 3.543080 8.124869 4.482544 46 H 2.770010 4.799530 4.202638 8.595150 5.103874 47 H 2.686101 4.466781 4.388918 9.434085 5.580479 48 H 3.436651 5.700041 5.408249 10.257253 6.537442 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042193 9.084496 9.045281 7.945175 6.735471 27 C 8.719927 9.630795 9.394170 8.181380 7.095190 28 C 10.100116 11.012917 10.754776 9.521506 8.457564 29 C 10.849751 11.861602 11.730236 10.552611 9.408164 30 C 10.321273 11.431536 11.461753 10.378832 9.147434 31 C 8.966266 10.098750 10.187347 9.154939 7.893505 32 H 7.840316 8.276785 8.007483 7.256946 6.763281 33 H 9.082925 10.036299 10.088887 9.190197 8.144446 34 H 5.130281 6.017330 5.859942 4.746438 3.564694 35 H 6.797621 8.066600 8.396719 7.543981 6.170924 36 H 2.929310 4.245972 5.259985 5.268292 4.272708 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285343 9.081945 8.713657 7.448283 6.462987 42 H 11.926868 12.928190 12.768834 11.570987 10.447670 43 H 11.040681 12.203098 12.317368 11.281485 10.017628 44 H 7.090739 8.244608 8.557846 7.787054 6.556666 45 H 5.413417 6.511706 6.812659 6.099665 4.913863 46 H 6.457836 7.445105 7.323660 6.167781 4.937649 47 H 6.776723 7.932027 8.084700 7.119829 5.807995 48 H 7.837830 8.941689 8.944262 7.835615 6.553101 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660987 5.655552 6.493300 7.263080 7.268247 33 H 3.139860 3.619042 4.026053 4.049328 3.616188 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758639 4.033986 4.985820 5.040572 4.088537 36 H 7.308530 8.324965 9.605880 10.026605 9.206687 37 H 8.337278 9.154985 10.520293 11.155499 10.503027 38 H 10.059573 10.651276 12.034950 12.853449 12.376999 39 H 8.172567 8.225651 9.514318 10.638486 10.605599 40 H 5.921356 6.165180 7.505935 8.506537 8.338121 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969148 4.899075 4.952536 4.021219 45 H 3.460110 4.490119 5.708638 6.124916 5.416835 46 H 3.319203 3.651106 4.734081 5.440774 5.224091 47 H 4.011038 4.727887 5.640799 5.965556 5.414580 48 H 2.674015 3.196308 3.933211 4.245555 3.861639 31 32 33 34 35 31 C 0.000000 32 H 6.516401 0.000000 33 H 3.128573 4.158445 0.000000 34 H 4.437025 4.934864 4.911502 0.000000 35 H 2.822061 7.124886 4.814846 3.506071 0.000000 36 H 7.851679 8.718842 8.589415 5.264567 5.207351 37 H 9.126908 8.298016 9.263236 5.657320 6.806057 38 H 11.029186 9.025770 10.875294 7.038946 8.934046 39 H 9.456506 7.310806 9.459495 5.028747 8.083668 40 H 7.142050 6.411487 7.557741 2.781593 5.630648 41 H 3.363022 5.301007 4.159826 3.175947 4.518456 42 H 3.383933 8.049206 4.813672 6.931871 6.047474 43 H 2.131760 8.058604 4.140112 6.556103 4.556138 44 H 2.785539 5.155751 2.705627 3.635897 2.578557 45 H 4.092608 4.583710 3.796957 2.550772 3.021594 46 H 4.245163 7.382257 6.227242 2.679915 3.059485 47 H 4.435590 8.574537 6.848993 3.916091 2.519363 48 H 3.077748 7.890659 5.746812 3.777897 2.474229 36 37 38 39 40 36 H 0.000000 37 H 2.318228 0.000000 38 H 4.710403 2.458444 0.000000 39 H 6.280017 4.949500 4.293819 0.000000 40 H 4.740661 4.289742 4.949693 2.472887 0.000000 41 H 8.232530 8.831815 10.124633 7.389862 5.487381 42 H 11.088051 12.237918 13.925110 11.616276 9.525954 43 H 9.708406 11.138159 13.116476 11.561517 9.251097 44 H 6.066336 7.098726 9.049571 8.302172 6.116816 45 H 4.852526 5.510549 7.327819 6.672200 4.604565 46 H 5.807936 6.890392 8.470659 6.393371 4.055648 47 H 5.354484 6.961459 8.862520 7.537749 5.147858 48 H 6.693422 8.112301 9.930208 8.103168 5.716244 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458662 5.951106 4.496248 0.000000 45 H 4.572981 7.182440 6.060081 1.771719 0.000000 46 H 3.492036 6.395898 6.057933 4.764046 4.401447 47 H 4.896177 6.880262 5.993617 4.925796 4.822365 48 H 3.557674 5.141862 4.557514 4.424707 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308879 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5204079078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= -0.000001 -0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000055 0.000004 -0.000012 Rot= 1.000000 -0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1652 1462. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3102 759. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000112 -0.000000523 -0.000000521 2 9 0.000000079 -0.000000065 -0.000000093 3 9 0.000000735 0.000000821 0.000000363 4 8 0.000000244 0.000000290 0.000000114 5 7 -0.000000396 0.000000288 0.000000441 6 7 -0.000000357 0.000000113 0.000000491 7 7 -0.000000498 0.000000484 0.000000817 8 7 -0.000000070 -0.000000418 -0.000000310 9 7 -0.000000367 -0.000000107 0.000000136 10 6 -0.000000484 0.000000321 0.000000712 11 6 -0.000000309 0.000000255 0.000000506 12 6 -0.000000239 -0.000000088 0.000000035 13 6 0.000000091 0.000000057 -0.000000048 14 6 0.000000209 -0.000000101 -0.000000262 15 6 0.000000521 -0.000000021 -0.000000377 16 6 0.000000070 -0.000000372 -0.000000326 17 6 -0.000000207 -0.000000542 -0.000000492 18 6 -0.000000104 -0.000000387 -0.000000381 19 6 -0.000000376 -0.000000215 -0.000000051 20 6 -0.000000201 -0.000000342 -0.000000201 21 6 -0.000000451 -0.000000653 -0.000000267 22 6 -0.000000381 -0.000000491 -0.000000203 23 6 -0.000000290 -0.000000236 -0.000000002 24 6 -0.000000073 -0.000000082 0.000000025 25 6 0.000000036 -0.000000026 -0.000000143 26 6 0.000000144 0.000000233 0.000000048 27 6 0.000000420 0.000000467 0.000000185 28 6 0.000000500 0.000000638 0.000000283 29 6 0.000000538 0.000000535 0.000000210 30 6 0.000000393 0.000000314 0.000000060 31 6 0.000000283 0.000000113 -0.000000027 32 1 -0.000000567 0.000000434 0.000000863 33 1 -0.000000290 0.000000301 0.000000534 34 1 0.000000077 0.000000056 0.000000054 35 1 0.000000153 -0.000000236 -0.000000330 36 1 -0.000000304 -0.000000737 -0.000000587 37 1 -0.000000535 -0.000000704 -0.000000386 38 1 -0.000000607 -0.000000597 -0.000000242 39 1 0.000000035 0.000000122 0.000000074 40 1 0.000000111 0.000000013 -0.000000068 41 1 0.000000432 0.000000519 0.000000250 42 1 0.000000641 0.000000652 0.000000249 43 1 0.000000348 0.000000228 0.000000004 44 1 -0.000000265 -0.000000073 0.000000083 45 1 -0.000000348 -0.000000189 0.000000063 46 1 0.000000579 0.000000076 -0.000000340 47 1 0.000000585 -0.000000193 -0.000000574 48 1 0.000000607 0.000000067 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000369 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 0.000000065 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 59 DE= -8.59D-11 DEPred=-5.18D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00148 0.00266 0.00306 0.00376 0.00791 Eigenvalues --- 0.01005 0.01163 0.01421 0.01638 0.01683 Eigenvalues --- 0.01824 0.01938 0.01993 0.02124 0.02133 Eigenvalues --- 0.02176 0.02181 0.02211 0.02225 0.02232 Eigenvalues --- 0.02237 0.02246 0.02248 0.02264 0.02273 Eigenvalues --- 0.02276 0.02296 0.02301 0.02326 0.02345 Eigenvalues --- 0.02509 0.02590 0.02683 0.03215 0.03457 Eigenvalues --- 0.04365 0.04784 0.05019 0.05155 0.05491 Eigenvalues --- 0.05594 0.05688 0.05994 0.06563 0.06865 Eigenvalues --- 0.07285 0.08252 0.09124 0.09540 0.12738 Eigenvalues --- 0.15599 0.15844 0.15923 0.15994 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16020 Eigenvalues --- 0.16040 0.16083 0.16911 0.17445 0.17572 Eigenvalues --- 0.19209 0.19778 0.21172 0.22030 0.22283 Eigenvalues --- 0.22635 0.22999 0.23429 0.23586 0.23831 Eigenvalues --- 0.24109 0.24657 0.24970 0.24989 0.25068 Eigenvalues --- 0.25145 0.25446 0.25862 0.26109 0.26838 Eigenvalues --- 0.28132 0.28938 0.29507 0.30405 0.31035 Eigenvalues --- 0.32709 0.33879 0.34336 0.34596 0.34729 Eigenvalues --- 0.34817 0.34973 0.35065 0.35111 0.35477 Eigenvalues --- 0.35533 0.35570 0.35595 0.35633 0.35675 Eigenvalues --- 0.35917 0.35965 0.36099 0.36274 0.37578 Eigenvalues --- 0.39397 0.39812 0.40746 0.42541 0.42791 Eigenvalues --- 0.43427 0.44161 0.46088 0.46133 0.46924 Eigenvalues --- 0.47152 0.47285 0.47415 0.47902 0.48219 Eigenvalues --- 0.48472 0.48926 0.50245 0.51925 0.52337 Eigenvalues --- 0.53111 0.53955 0.55624 0.59639 0.63020 Eigenvalues --- 0.66435 0.94229 1.30781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.19590351D-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: 0.52640 0.47360 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 -0.00000 0.00000 -0.00000 2.61534 R46 2.04340 0.00000 -0.00000 0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61156 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.613069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972946 7.928212 6.664837 2 9 0 -2.016158 10.804518 2.820275 3 9 0 2.344730 9.414235 -0.075981 4 8 0 1.087823 8.427461 4.442847 5 7 0 1.127868 11.183912 5.098873 6 7 0 2.113240 10.903738 5.981226 7 7 0 2.743707 12.571472 4.596196 8 7 0 -0.486056 7.382794 6.488522 9 7 0 3.760042 4.253331 12.002155 10 6 0 3.054933 11.759012 5.639451 11 6 0 1.526708 12.177236 4.283540 12 6 0 -0.105709 10.428684 5.104399 13 6 0 -0.056826 9.192870 4.166628 14 6 0 -1.345887 8.330520 4.365780 15 6 0 -1.351020 7.105468 3.440792 16 6 0 -1.469453 7.876116 5.796968 17 6 0 -2.189797 7.236969 8.030574 18 6 0 -0.870084 7.019976 7.764924 19 6 0 2.981402 4.724916 11.288181 20 6 0 0.124257 6.439271 8.684712 21 6 0 -0.111590 6.383529 10.062085 22 6 0 0.818875 5.820926 10.917631 23 6 0 2.013442 5.307996 10.404200 24 6 0 2.264003 5.367342 9.031247 25 6 0 1.324893 5.929127 8.183006 26 6 0 0.055932 9.654895 2.717219 27 6 0 1.166442 9.314377 1.949498 28 6 0 1.262912 9.758384 0.642231 29 6 0 0.289383 10.541642 0.048765 30 6 0 -0.823595 10.889381 0.803624 31 6 0 -0.916901 10.443664 2.108422 32 1 0 3.998577 11.804277 6.164303 33 1 0 0.904300 12.576074 3.495512 34 1 0 0.953503 8.014708 5.316062 35 1 0 -2.208348 8.957929 4.130497 36 1 0 -2.739660 7.013077 8.931719 37 1 0 -1.023513 6.799279 10.475485 38 1 0 0.630532 5.783519 11.984228 39 1 0 3.191735 4.971195 8.635012 40 1 0 1.514469 5.971075 7.117716 41 1 0 1.950165 8.707148 2.381129 42 1 0 0.405461 10.868390 -0.977346 43 1 0 -1.620073 11.499997 0.395498 44 1 0 -0.926496 11.086833 4.818677 45 1 0 -0.258421 10.105036 6.133491 46 1 0 -0.459442 6.501159 3.614690 47 1 0 -2.233430 6.489520 3.626984 48 1 0 -1.363289 7.411821 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895838 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655785 4.232946 4.793052 0.000000 5 N 5.465208 3.901390 5.602822 2.833725 0.000000 6 N 5.932147 5.201286 6.241952 3.090314 1.352036 7 N 7.649789 5.378879 5.653014 4.465232 2.188366 8 N 2.552095 5.244563 7.431878 2.784459 4.357106 9 N 9.344776 12.672389 13.210580 9.039207 10.129985 10 C 7.215385 5.880032 6.218402 4.049768 2.082438 11 C 6.631114 4.071535 5.225778 3.778732 1.345561 12 C 4.111979 3.001381 5.819802 2.422202 1.446413 13 C 4.042792 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993077 5.875741 2.436859 3.846912 15 C 3.701623 3.809254 5.599702 2.949531 5.052506 16 C 1.736779 4.211308 7.169751 2.945723 4.263206 17 C 1.719411 6.317021 9.540369 5.003183 5.931283 18 C 2.541085 6.331334 8.806094 4.104950 5.332730 19 C 8.190890 11.560389 12.310128 8.009562 9.135740 20 C 3.986165 7.617635 9.514759 4.782758 6.031342 21 C 4.702628 8.695766 10.862738 6.098532 7.015227 22 C 6.074934 9.921732 11.666173 6.984925 7.919282 23 C 6.761097 10.196340 11.260779 6.791580 7.965998 24 C 6.291549 9.298324 9.966217 5.639251 7.112444 25 C 4.977208 7.980660 9.022023 4.504072 6.096184 26 C 5.266804 2.371879 3.619182 2.355671 3.026419 27 C 6.425761 3.620458 2.345400 2.647563 3.662678 28 C 7.587081 4.073153 1.343353 4.030718 4.681028 29 C 7.825932 3.614677 2.347564 4.941176 5.159375 30 C 6.909562 2.344417 3.603893 4.791504 4.726956 31 C 5.596046 1.358424 4.058273 3.678795 3.697545 32 H 7.992281 6.954069 6.883942 4.778995 3.124255 33 H 6.832296 3.481872 4.982733 4.259356 2.135149 34 H 4.152551 4.778167 5.741804 0.975147 3.181419 35 H 2.840388 2.272335 6.215560 3.353163 4.125904 36 H 2.455738 7.228293 10.618627 6.066307 6.858888 37 H 4.426716 8.696523 11.380531 6.595562 7.263705 38 H 6.773528 10.779305 12.710988 8.004497 8.764685 39 H 7.115394 9.744792 9.815265 5.826360 7.440543 40 H 4.916541 7.368548 8.018352 3.656608 5.603468 41 H 6.572208 4.508162 2.587091 2.252230 3.767845 42 H 8.857835 4.504470 2.586076 5.983498 6.127141 43 H 7.341153 2.553453 4.504704 5.757969 5.456448 44 H 4.192034 2.293616 6.120145 3.357229 2.075655 45 H 3.519878 3.815274 6.768393 2.735856 2.038677 46 H 4.202092 4.644713 5.474527 2.605861 5.162414 47 H 3.441695 4.395132 6.574607 3.930899 5.958363 48 H 4.593707 3.481204 4.884394 3.352518 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405763 6.398020 0.000000 9 N 9.120936 11.183588 7.630402 0.000000 10 C 1.317228 1.358431 5.693050 9.864909 0.000000 11 C 2.201806 1.316914 5.647995 11.285082 2.085396 12 C 2.432742 3.601248 3.367181 10.032848 3.470693 13 C 3.305907 4.409361 2.975199 10.018134 4.293872 14 C 4.603985 5.896062 2.478615 10.050284 5.722239 15 C 5.734262 6.926684 3.180209 10.370852 6.775102 16 C 4.694267 6.421755 1.299494 8.886875 5.964207 17 C 6.013414 8.036874 2.302590 7.750880 7.326223 18 C 5.212046 7.342986 1.381418 6.859047 6.510136 19 C 8.191174 10.315406 6.490324 1.156906 9.021755 20 C 5.585370 7.821852 2.466975 5.385415 6.794271 21 C 6.483485 8.736093 3.729492 4.826090 7.647378 22 C 7.202670 9.446448 4.874349 3.504855 8.253484 23 C 7.133372 9.328681 5.087712 2.591600 8.087221 24 C 6.322741 8.473446 4.253273 3.507912 7.278963 25 C 5.496916 7.681080 2.874711 4.829508 6.591682 26 C 4.055351 4.388748 4.436093 11.362542 4.686231 27 C 4.435913 4.483464 5.202355 11.549756 4.812317 28 C 5.526279 5.073466 6.548392 12.868144 5.673276 29 C 6.217046 5.551850 7.214576 13.945317 6.355000 30 C 5.952543 5.471624 6.687911 13.800507 6.259749 31 C 4.938829 4.910870 5.360954 12.572986 5.474831 32 H 2.097375 2.149941 6.306074 9.547471 1.080732 33 H 3.230636 2.143582 6.153158 12.238720 3.144724 34 H 3.183383 4.948448 1.961201 8.168749 4.305857 35 H 5.087975 6.147960 3.317773 10.941568 6.150214 36 H 6.884279 8.930836 3.344343 7.699993 8.181702 37 H 6.847202 9.059592 4.065123 5.629829 8.038651 38 H 8.028145 10.253040 5.831572 3.483623 9.046571 39 H 6.587929 8.618410 4.893810 3.489406 7.420685 40 H 5.097186 7.171774 2.528030 5.643668 6.169159 41 H 4.220462 4.524293 4.955781 10.755291 4.599027 42 H 7.165157 6.279510 8.287543 14.949237 7.182960 43 H 6.744887 6.151138 7.440585 14.702867 7.030065 44 H 3.259607 3.965356 4.086842 10.966437 4.120349 45 H 2.507167 4.178440 2.754717 9.210413 3.736045 46 H 5.621556 6.933413 3.006143 9.654343 6.640445 47 H 6.627316 7.918422 3.469820 10.538773 7.732034 48 H 6.095216 6.952796 4.188048 11.338043 6.996791 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455921 2.975744 2.527324 1.506669 2.481832 17 C 7.229032 4.805514 4.827545 3.916472 4.667648 18 C 6.667982 4.391122 4.281425 3.673976 4.351635 19 C 10.330450 8.961159 8.939237 8.924430 9.274612 20 C 7.366235 5.365346 5.294165 4.938757 5.488074 21 C 8.345217 6.398591 6.530836 6.145093 6.774873 22 C 9.214926 7.475289 7.596901 7.342412 7.890603 23 C 9.213352 7.668124 7.634498 7.542100 7.939746 24 C 8.334206 6.830290 6.609496 6.601388 6.880601 25 C 7.367865 5.636528 5.356534 5.241276 5.570716 26 C 3.313420 2.514659 1.525440 2.537089 3.000442 27 C 3.711268 3.579588 2.535116 3.621904 3.666176 28 C 4.379448 4.715228 3.805638 4.765442 4.658599 29 C 4.705259 5.072307 4.346935 5.118573 5.099418 30 C 4.392301 4.384549 3.843940 4.416957 4.642288 31 C 3.702383 3.103891 2.557425 3.121709 3.620389 32 H 3.128339 4.456547 5.220770 6.623064 7.623288 33 H 1.080487 2.867040 3.580534 4.883179 5.917516 34 H 4.326812 2.644619 1.931329 2.507982 3.107118 35 H 4.933356 2.744576 2.164613 1.092171 2.154604 36 H 8.153281 5.766493 5.886866 4.952379 5.664551 37 H 8.588727 6.547023 6.816557 6.306911 7.048965 38 H 10.049047 8.333766 8.556343 8.272497 8.869295 39 H 8.581064 7.288522 6.952852 7.078236 7.222996 40 H 6.822693 5.152543 4.643044 4.617551 4.797671 41 H 3.979949 3.821846 2.729824 3.865831 3.819174 42 H 5.535991 6.119009 5.429691 6.169035 6.063395 43 H 5.047549 5.061103 4.689136 5.087622 5.353325 44 H 2.737437 1.090178 2.183710 2.824582 4.234389 45 H 3.301972 1.089541 2.177438 2.730621 4.176339 46 H 6.050620 4.215426 2.777057 2.167137 1.091028 47 H 6.849804 4.714548 3.512396 2.173207 1.092111 48 H 5.885031 4.246417 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718352 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540146 4.932869 3.762616 2.453797 2.418188 25 C 4.158403 3.753230 2.486498 3.719712 1.397670 26 C 3.869846 6.254711 5.768850 10.311375 6.779077 27 C 4.880529 7.249789 6.575020 10.562586 7.396991 28 C 6.130258 8.536178 7.923465 11.900641 8.774653 29 C 6.575741 8.987573 8.560701 12.938537 9.562233 30 C 5.867741 8.211907 7.964556 12.743805 9.100189 31 C 4.528022 6.853833 6.612098 11.496470 7.769604 32 H 6.742755 7.914496 7.011091 8.798075 7.081391 33 H 5.746390 7.658084 7.228177 11.255253 8.074441 34 H 2.474105 4.225374 3.211213 7.113460 3.810177 35 H 2.119766 4.262938 4.330782 9.802262 5.703118 36 H 3.490691 1.079139 2.203808 6.596904 2.931260 37 H 4.821510 2.743972 2.723855 4.582882 2.157279 38 H 6.860838 5.069335 4.645773 2.670527 3.401931 39 H 6.182212 5.870261 4.631731 2.672863 3.401049 40 H 3.778538 4.019625 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811076 6.943512 42 H 7.639394 10.053119 9.636628 13.957826 10.632570 43 H 6.506233 8.763125 8.656877 13.628127 9.867355 44 H 3.400082 5.170460 5.022239 9.879278 6.135971 45 H 2.558892 3.943975 3.543064 8.124836 4.482522 46 H 2.770012 4.799539 4.202647 8.595168 5.103886 47 H 2.686101 4.466787 4.388922 9.434100 5.580486 48 H 3.436651 5.700045 5.408253 10.257266 6.537449 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419209 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042199 9.084501 9.045278 7.945165 6.735461 27 C 8.719937 9.630805 9.394173 8.181375 7.095184 28 C 10.100126 11.012927 10.754779 9.521503 8.457560 29 C 10.849759 11.861609 11.730237 10.552606 9.408159 30 C 10.321277 11.431539 11.461750 10.378823 9.147426 31 C 8.966269 10.098751 10.187341 9.154928 7.893494 32 H 7.840325 8.276782 8.007444 7.256877 6.763220 33 H 9.082925 10.036292 10.088861 9.190156 8.144409 34 H 5.130293 6.017339 5.859941 4.746426 3.564680 35 H 6.797623 8.066601 8.396718 7.543977 6.170921 36 H 2.929302 4.245968 5.259988 5.268301 4.272717 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285357 9.081958 8.713663 7.448280 6.462983 42 H 11.926876 12.928197 12.768836 11.570984 10.447666 43 H 11.040683 12.203097 12.317363 11.281475 10.017619 44 H 7.090732 8.244594 8.557819 7.787016 6.556630 45 H 5.413412 6.511693 6.812628 6.099620 4.913818 46 H 6.457844 7.445116 7.323677 6.167802 4.937669 47 H 6.776722 7.932031 8.084712 7.119849 5.808015 48 H 7.837834 8.941696 8.944274 7.835630 6.553115 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660979 5.655544 6.493291 7.263069 7.268236 33 H 3.139865 3.619053 4.026064 4.049334 3.616188 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758637 4.033983 4.985817 5.040570 4.088537 36 H 7.308526 8.324964 9.605878 10.026602 9.206681 37 H 8.337292 9.155002 10.520310 11.155513 10.503037 38 H 10.059582 10.651289 12.034963 12.853459 12.377004 39 H 8.172551 8.225639 9.514309 10.638476 10.605586 40 H 5.921337 6.165166 7.505924 8.506526 8.338108 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726121 3.969153 4.899080 4.952540 4.021222 45 H 3.460110 4.490119 5.708639 6.124917 5.416835 46 H 3.319204 3.651103 4.734081 5.440778 5.224098 47 H 4.011041 4.727885 5.640800 5.965562 5.414589 48 H 2.674019 3.196307 3.933213 4.245562 3.861650 31 32 33 34 35 31 C 0.000000 32 H 6.516392 0.000000 33 H 3.128572 4.158445 0.000000 34 H 4.437025 4.934858 4.911505 0.000000 35 H 2.822061 7.124884 4.814847 3.506071 0.000000 36 H 7.851672 8.718831 8.589395 5.264570 5.207348 37 H 9.126919 8.298053 9.263252 5.657341 6.806061 38 H 11.029190 9.025784 10.875295 7.038960 8.934048 39 H 9.456489 7.310706 9.459440 5.028726 8.083662 40 H 7.142033 6.411399 7.557690 2.781560 5.630643 41 H 3.363022 5.301001 4.159840 3.175947 4.518452 42 H 3.383933 8.049194 4.813677 6.931871 6.047472 43 H 2.131760 8.058594 4.140107 6.556103 4.556138 44 H 2.785541 5.155752 2.705627 3.635896 2.578559 45 H 4.092609 4.583710 3.796957 2.550769 3.021598 46 H 4.245169 7.382244 6.227245 2.679909 3.059485 47 H 4.435598 8.574529 6.848997 3.916085 2.519365 48 H 3.077757 7.890652 5.746820 3.777894 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318206 0.000000 38 H 4.710394 2.458443 0.000000 39 H 6.280029 4.949500 4.293819 0.000000 40 H 4.740674 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831836 10.124651 7.389851 5.487366 42 H 11.088048 12.237932 13.925120 11.616268 9.525945 43 H 9.708398 11.138167 13.116478 11.561503 9.251084 44 H 6.066314 7.098733 9.049563 8.302125 6.116770 45 H 4.852508 5.510563 7.327814 6.672144 4.604505 46 H 5.807947 6.890396 8.470668 6.393396 4.055675 47 H 5.354493 6.961451 8.862519 7.537776 5.147887 48 H 6.693427 8.112303 9.930213 8.103186 5.716262 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458667 5.951110 4.496250 0.000000 45 H 4.572982 7.182441 6.060081 1.771719 0.000000 46 H 3.492029 6.395902 6.057941 4.764045 4.401443 47 H 4.896171 6.880269 5.993629 4.925798 4.822363 48 H 3.557668 5.141869 4.557527 4.424712 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5213504978 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000009 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1405. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1405. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1104 312. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000031 -0.000000631 -0.000000595 2 9 0.000000105 -0.000000094 -0.000000104 3 9 0.000000663 0.000000847 0.000000426 4 8 0.000000148 0.000000109 0.000000104 5 7 -0.000000309 -0.000000050 0.000000256 6 7 -0.000000471 0.000000371 0.000000419 7 7 -0.000000325 0.000000259 0.000000631 8 7 0.000000155 -0.000000152 -0.000000160 9 7 -0.000000403 -0.000000178 0.000000067 10 6 -0.000000362 0.000000436 0.000000898 11 6 -0.000000501 0.000000519 0.000000720 12 6 -0.000000287 -0.000000015 0.000000130 13 6 0.000000174 0.000000146 0.000000058 14 6 0.000000091 -0.000000269 -0.000000313 15 6 0.000000536 -0.000000048 -0.000000446 16 6 -0.000000062 -0.000000127 -0.000000385 17 6 -0.000000182 -0.000000589 -0.000000479 18 6 -0.000000188 -0.000000461 -0.000000256 19 6 -0.000000210 -0.000000229 0.000000157 20 6 -0.000000147 -0.000000369 -0.000000351 21 6 -0.000000408 -0.000000464 -0.000000307 22 6 -0.000000518 -0.000000428 -0.000000115 23 6 -0.000000322 -0.000000239 -0.000000168 24 6 -0.000000075 -0.000000059 -0.000000138 25 6 -0.000000113 -0.000000118 -0.000000036 26 6 0.000000224 0.000000208 0.000000101 27 6 0.000000361 0.000000491 0.000000265 28 6 0.000000652 0.000000574 0.000000195 29 6 0.000000504 0.000000531 0.000000206 30 6 0.000000345 0.000000306 0.000000030 31 6 0.000000211 0.000000109 0.000000085 32 1 -0.000000564 0.000000468 0.000000894 33 1 -0.000000296 0.000000253 0.000000479 34 1 0.000000123 0.000000173 0.000000043 35 1 0.000000133 -0.000000240 -0.000000338 36 1 -0.000000323 -0.000000842 -0.000000643 37 1 -0.000000507 -0.000000701 -0.000000365 38 1 -0.000000591 -0.000000612 -0.000000208 39 1 0.000000035 0.000000066 0.000000085 40 1 0.000000118 -0.000000023 -0.000000081 41 1 0.000000452 0.000000546 0.000000263 42 1 0.000000639 0.000000654 0.000000231 43 1 0.000000339 0.000000225 -0.000000014 44 1 -0.000000189 -0.000000113 0.000000010 45 1 -0.000000367 -0.000000194 0.000000019 46 1 0.000000558 0.000000067 -0.000000325 47 1 0.000000559 -0.000000184 -0.000000587 48 1 0.000000626 0.000000072 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000898 RMS 0.000000372 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 0.000000045 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 60 DE= -2.27D-12 DEPred=-3.61D-11 R= 6.29D-02 Trust test= 6.29D-02 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00226 0.00275 0.00306 0.00396 0.00786 Eigenvalues --- 0.01008 0.01157 0.01416 0.01591 0.01655 Eigenvalues --- 0.01823 0.01939 0.02009 0.02123 0.02130 Eigenvalues --- 0.02176 0.02182 0.02212 0.02225 0.02232 Eigenvalues --- 0.02237 0.02247 0.02248 0.02264 0.02270 Eigenvalues --- 0.02276 0.02293 0.02301 0.02314 0.02341 Eigenvalues --- 0.02509 0.02582 0.02657 0.03223 0.03461 Eigenvalues --- 0.04299 0.04765 0.04990 0.05119 0.05470 Eigenvalues --- 0.05592 0.05683 0.05987 0.06555 0.06798 Eigenvalues --- 0.07290 0.08241 0.09093 0.09481 0.12673 Eigenvalues --- 0.15484 0.15839 0.15924 0.15993 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16012 Eigenvalues --- 0.16028 0.16067 0.16888 0.17250 0.17534 Eigenvalues --- 0.19058 0.19677 0.21162 0.22028 0.22258 Eigenvalues --- 0.22585 0.23005 0.23328 0.23587 0.23731 Eigenvalues --- 0.24062 0.24652 0.24939 0.24993 0.25019 Eigenvalues --- 0.25147 0.25350 0.25856 0.26014 0.26662 Eigenvalues --- 0.27968 0.28907 0.29504 0.30361 0.31033 Eigenvalues --- 0.32628 0.33681 0.34289 0.34595 0.34717 Eigenvalues --- 0.34745 0.34971 0.35044 0.35087 0.35477 Eigenvalues --- 0.35532 0.35569 0.35591 0.35615 0.35666 Eigenvalues --- 0.35900 0.35936 0.36099 0.36229 0.37442 Eigenvalues --- 0.39394 0.39836 0.40365 0.42396 0.42805 Eigenvalues --- 0.43427 0.44109 0.45932 0.46100 0.46896 Eigenvalues --- 0.47148 0.47271 0.47391 0.47788 0.48196 Eigenvalues --- 0.48473 0.48879 0.50174 0.51914 0.52310 Eigenvalues --- 0.53100 0.53951 0.55600 0.59575 0.63058 Eigenvalues --- 0.66203 0.94225 1.30532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.46705365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26471703D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 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1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.872194D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972946 7.928202 6.664833 2 9 0 -2.016161 10.804513 2.820273 3 9 0 2.344730 9.414237 -0.075981 4 8 0 1.087825 8.427467 4.442849 5 7 0 1.127866 11.183916 5.098875 6 7 0 2.113231 10.903747 5.981236 7 7 0 2.743710 12.571474 4.596204 8 7 0 -0.486052 7.382800 6.488524 9 7 0 3.760039 4.253322 12.002154 10 6 0 3.054928 11.759019 5.639465 11 6 0 1.526711 12.177239 4.283543 12 6 0 -0.105712 10.428690 5.104396 13 6 0 -0.056825 9.192874 4.166628 14 6 0 -1.345885 8.330522 4.365780 15 6 0 -1.351016 7.105469 3.440792 16 6 0 -1.469451 7.876118 5.796968 17 6 0 -2.189797 7.236960 8.030570 18 6 0 -0.870082 7.019975 7.764923 19 6 0 2.981401 4.724910 11.288180 20 6 0 0.124260 6.439271 8.684711 21 6 0 -0.111578 6.383549 10.062087 22 6 0 0.818886 5.820945 10.917632 23 6 0 2.013442 5.307993 10.404199 24 6 0 2.263994 5.367318 9.031244 25 6 0 1.324885 5.929105 8.183002 26 6 0 0.055932 9.654896 2.717218 27 6 0 1.166443 9.314379 1.949498 28 6 0 1.262912 9.758384 0.642230 29 6 0 0.289380 10.541638 0.048762 30 6 0 -0.823599 10.889375 0.803621 31 6 0 -0.916904 10.443660 2.108420 32 1 0 3.998568 11.804285 6.164324 33 1 0 0.904309 12.576074 3.495509 34 1 0 0.953507 8.014719 5.316067 35 1 0 -2.208347 8.957929 4.130497 36 1 0 -2.739660 7.013059 8.931713 37 1 0 -1.023494 6.799317 10.475487 38 1 0 0.630550 5.783553 11.984232 39 1 0 3.191717 4.971153 8.635006 40 1 0 1.514453 5.971038 7.117710 41 1 0 1.950167 8.707155 2.381130 42 1 0 0.405457 10.868384 -0.977350 43 1 0 -1.620079 11.499988 0.395493 44 1 0 -0.926496 11.086839 4.818666 45 1 0 -0.258431 10.105044 6.133487 46 1 0 -0.459437 6.501162 3.614691 47 1 0 -2.233425 6.489520 3.626985 48 1 0 -1.363286 7.411822 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895840 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655786 4.232946 4.793052 0.000000 5 N 5.465214 3.901394 5.602826 2.833723 0.000000 6 N 5.932148 5.201290 6.241964 3.090316 1.352036 7 N 7.649795 5.378890 5.653021 4.465228 2.188366 8 N 2.552095 5.244561 7.431877 2.784458 4.357103 9 N 9.344775 12.672392 13.210582 9.039209 10.129992 10 C 7.215387 5.880040 6.218417 4.049768 2.082438 11 C 6.631122 4.071546 5.225781 3.778728 1.345561 12 C 4.111987 3.001380 5.819802 2.422203 1.446413 13 C 4.042795 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993074 5.875740 2.436859 3.846912 15 C 3.701619 3.809250 5.599700 2.949532 5.052507 16 C 1.736779 4.211307 7.169750 2.945723 4.263205 17 C 1.719412 6.317023 9.540369 5.003184 5.931289 18 C 2.541085 6.331334 8.806094 4.104949 5.332731 19 C 8.190889 11.560392 12.310130 8.009564 9.135746 20 C 3.986164 7.617636 9.514759 4.782758 6.031344 21 C 4.702628 8.695760 10.862732 6.098525 7.015214 22 C 6.074934 9.921728 11.666168 6.984920 7.919272 23 C 6.761096 10.196341 11.260780 6.791582 7.966002 24 C 6.291547 9.298332 9.966224 5.639260 7.112463 25 C 4.977206 7.980668 9.022030 4.504082 6.096204 26 C 5.266806 2.371879 3.619181 2.355671 3.026423 27 C 6.425761 3.620458 2.345400 2.647563 3.662680 28 C 7.587081 4.073153 1.343353 4.030719 4.681032 29 C 7.825932 3.614677 2.347564 4.941177 5.159381 30 C 6.909562 2.344417 3.603893 4.791504 4.726962 31 C 5.596047 1.358424 4.058273 3.678795 3.697550 32 H 7.992280 6.954077 6.883962 4.778996 3.124255 33 H 6.832308 3.481884 4.982728 4.259351 2.135149 34 H 4.152552 4.778166 5.741805 0.975147 3.181413 35 H 2.840389 2.272333 6.215560 3.353163 4.125904 36 H 2.455739 7.228297 10.618627 6.066308 6.858896 37 H 4.426718 8.696511 11.380519 6.595549 7.263678 38 H 6.773530 10.779298 12.710980 8.004489 8.764667 39 H 7.115391 9.744804 9.815278 5.826376 7.440574 40 H 4.916538 7.368561 8.018365 3.656630 5.603503 41 H 6.572208 4.508161 2.587091 2.252231 3.767846 42 H 8.857835 4.504470 2.586076 5.983498 6.127147 43 H 7.341153 2.553453 4.504704 5.757970 5.456455 44 H 4.192050 2.293612 6.120139 3.357229 2.075655 45 H 3.519881 3.815267 6.768394 2.735859 2.038678 46 H 4.202088 4.644709 5.474524 2.605862 5.162414 47 H 3.441688 4.395128 6.574605 3.930900 5.958363 48 H 4.593703 3.481199 4.884392 3.352520 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405756 6.398013 0.000000 9 N 9.120942 11.183589 7.630402 0.000000 10 C 1.317228 1.358431 5.693043 9.864911 0.000000 11 C 2.201806 1.316914 5.647992 11.285086 2.085397 12 C 2.432743 3.601248 3.367182 10.032859 3.470694 13 C 3.305909 4.409361 2.975199 10.018138 4.293874 14 C 4.603985 5.896063 2.478615 10.050285 5.722239 15 C 5.734263 6.926685 3.180211 10.370850 6.775103 16 C 4.694263 6.421754 1.299494 8.886875 5.964204 17 C 6.013414 8.036877 2.302590 7.750878 7.326222 18 C 5.212042 7.342984 1.381418 6.859046 6.510131 19 C 8.191178 10.315406 6.490324 1.156906 9.021755 20 C 5.585367 7.821849 2.466975 5.385415 6.794266 21 C 6.483465 8.736073 3.729489 4.826090 7.647354 22 C 7.202653 9.446430 4.874347 3.504855 8.253463 23 C 7.133374 9.328679 5.087712 2.591600 8.087220 24 C 6.322762 8.473462 4.253275 3.507912 7.278982 25 C 5.496938 7.681097 2.874714 4.829508 6.591701 26 C 4.055358 4.388755 4.436092 11.362546 4.686239 27 C 4.435922 4.483468 5.202354 11.549759 4.812327 28 C 5.526290 5.073475 6.548391 12.868147 5.673290 29 C 6.217057 5.551864 7.214574 13.945320 6.355016 30 C 5.952552 5.471639 6.687909 13.800510 6.259764 31 C 4.938836 4.910881 5.360952 12.572989 5.474842 32 H 2.097375 2.149941 6.306065 9.547470 1.080732 33 H 3.230636 2.143583 6.153157 12.238725 3.144724 34 H 3.183378 4.948438 1.961201 8.168751 4.305849 35 H 5.087974 6.147963 3.317773 10.941569 6.150215 36 H 6.884281 8.930843 3.344343 7.699990 8.181704 37 H 6.847166 9.059558 4.065117 5.629830 8.038612 38 H 8.028118 10.253013 5.831569 3.483623 9.046539 39 H 6.587966 8.618440 4.893814 3.489406 7.420721 40 H 5.097227 7.171807 2.528037 5.643668 6.169197 41 H 4.220470 4.524293 4.955781 10.755294 4.599034 42 H 7.165170 6.279526 8.287542 14.949240 7.182977 43 H 6.744897 6.151155 7.440583 14.702871 7.030080 44 H 3.259607 3.965355 4.086847 10.966452 4.120349 45 H 2.507167 4.178440 2.754719 9.210429 3.736045 46 H 5.621558 6.933412 3.006146 9.654341 6.640447 47 H 6.627316 7.918423 3.469822 10.538769 7.732035 48 H 6.095219 6.952799 4.188050 11.338041 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380487 1.552108 0.000000 14 C 4.801647 2.546742 1.563646 0.000000 15 C 5.891892 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975746 2.527324 1.506669 2.481832 17 C 7.229039 4.805522 4.827548 3.916472 4.667644 18 C 6.667983 4.391128 4.281426 3.673975 4.351633 19 C 10.330454 8.961169 8.939241 8.924431 9.274610 20 C 7.366236 5.365352 5.294166 4.938757 5.488073 21 C 8.345203 6.398586 6.530831 6.145090 6.774874 22 C 9.214914 7.475287 7.596897 7.342410 7.890603 23 C 9.213354 7.668133 7.634501 7.542100 7.939744 24 C 8.334223 6.830309 6.609506 6.601391 6.880597 25 C 7.367883 5.636549 5.356545 5.241279 5.570712 26 C 3.313425 2.514658 1.525440 2.537088 3.000440 27 C 3.711270 3.579587 2.535115 3.621904 3.666175 28 C 4.379453 4.715227 3.805638 4.765442 4.658597 29 C 4.705268 5.072306 4.346934 5.118571 5.099414 30 C 4.392313 4.384548 3.843940 4.416955 4.642283 31 C 3.702393 3.103889 2.557425 3.121707 3.620385 32 H 3.128339 4.456548 5.220773 6.623064 7.623290 33 H 1.080487 2.867040 3.580534 4.883182 5.917517 34 H 4.326805 2.644618 1.931329 2.507984 3.107123 35 H 4.933360 2.744575 2.164613 1.092171 2.154604 36 H 8.153292 5.766504 5.886870 4.952379 5.664546 37 H 8.588700 6.547007 6.816544 6.306905 7.048967 38 H 10.049027 8.333758 8.556336 8.272494 8.869297 39 H 8.581093 7.288550 6.952867 7.078241 7.222990 40 H 6.822726 5.152575 4.643063 4.617556 4.797663 41 H 3.979947 3.821845 2.729825 3.865831 3.819174 42 H 5.536001 6.119008 5.429691 6.169034 6.063390 43 H 5.047563 5.061102 4.689136 5.087620 5.353320 44 H 2.737436 1.090178 2.183709 2.824585 4.234390 45 H 3.301972 1.089541 2.177438 2.730619 4.176338 46 H 6.050620 4.215427 2.777057 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885034 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198292 4.267478 1.434696 2.793822 24 C 5.540147 4.932865 3.762616 2.453798 2.418187 25 C 4.158405 3.753226 2.486497 3.719712 1.397670 26 C 3.869846 6.254712 5.768851 10.311378 6.779077 27 C 4.880528 7.249790 6.575020 10.562589 7.396992 28 C 6.130257 8.536178 7.923465 11.900643 8.774653 29 C 6.575740 8.987573 8.560701 12.938540 9.562232 30 C 5.867739 8.211908 7.964556 12.743808 9.100190 31 C 4.528020 6.853835 6.612098 11.496473 7.769605 32 H 6.742750 7.914492 7.011083 8.798072 7.081383 33 H 5.746393 7.658094 7.228180 11.255257 8.074444 34 H 2.474106 4.225376 3.211213 7.113461 3.810178 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821506 2.743978 2.723854 4.582882 2.157278 38 H 6.860835 5.069338 4.645772 2.670527 3.401931 39 H 6.182214 5.870257 4.631731 2.672863 3.401049 40 H 3.778541 4.019619 2.684243 4.593211 2.146479 41 H 4.904320 7.156602 6.307583 9.811078 6.943512 42 H 7.639392 10.053119 9.636627 13.957829 10.632569 43 H 6.506232 8.763126 8.656876 13.628130 9.867355 44 H 3.400089 5.170476 5.022250 9.879292 6.135982 45 H 2.558892 3.943983 3.543071 8.124851 4.482531 46 H 2.770012 4.799535 4.202645 8.595166 5.103885 47 H 2.686101 4.466781 4.388920 9.434096 5.580483 48 H 3.436651 5.700042 5.408252 10.257265 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042193 9.084497 9.045280 7.945174 6.735470 27 C 8.719931 9.630800 9.394174 8.181383 7.095192 28 C 10.100120 11.012923 10.754781 9.521511 8.457568 29 C 10.849753 11.861604 11.730239 10.552614 9.408166 30 C 10.321272 11.431534 11.461751 10.378831 9.147433 31 C 8.966263 10.098747 10.187343 9.154936 7.893502 32 H 7.840296 8.276755 8.007439 7.256895 6.763237 33 H 9.082915 10.036283 10.088864 9.190172 8.144426 34 H 5.130286 6.017334 5.859942 4.746435 3.564691 35 H 6.797619 8.066599 8.396718 7.543980 6.170924 36 H 2.929308 4.245970 5.259985 5.268294 4.272710 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285351 9.081953 8.713664 7.448289 6.462991 42 H 11.926870 12.928192 12.768838 11.570991 10.447673 43 H 11.040678 12.203094 12.317365 11.281482 10.017626 44 H 7.090733 8.244598 8.557832 7.787038 6.556653 45 H 5.413408 6.511694 6.812642 6.099645 4.913844 46 H 6.457845 7.445117 7.323674 6.167797 4.937664 47 H 6.776725 7.932032 8.084709 7.119840 5.808005 48 H 7.837834 8.941696 8.944272 7.835627 6.553112 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660989 5.655557 6.493308 7.263088 7.268252 33 H 3.139867 3.619049 4.026062 4.049337 3.616197 34 H 3.201537 3.615002 4.998084 5.879701 5.637723 35 H 2.758637 4.033983 4.985817 5.040569 4.088535 36 H 7.308529 8.324965 9.605879 10.026603 9.206683 37 H 8.337280 9.154990 10.520298 11.155501 10.503025 38 H 10.059574 10.651281 12.034956 12.853451 12.376996 39 H 8.172565 8.225653 9.514323 10.638489 10.605599 40 H 5.921354 6.165181 7.505938 8.506540 8.338121 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969148 4.899073 4.952533 4.021215 45 H 3.460109 4.490120 5.708639 6.124916 5.416832 46 H 3.319202 3.651102 4.734078 5.440774 5.224093 47 H 4.011039 4.727884 5.640797 5.965558 5.414584 48 H 2.674017 3.196306 3.933210 4.245557 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516404 0.000000 33 H 3.128581 4.158446 0.000000 34 H 4.437025 4.934850 4.911498 0.000000 35 H 2.822059 7.124885 4.814853 3.506072 0.000000 36 H 7.851675 8.718830 8.589410 5.264571 5.207349 37 H 9.126906 8.298008 9.263231 5.657328 6.806055 38 H 11.029183 9.025745 10.875279 7.038951 8.934044 39 H 9.456502 7.310743 9.459466 5.028741 8.083667 40 H 7.142047 6.411439 7.557719 2.781585 5.630649 41 H 3.363022 5.301011 4.159832 3.175949 4.518453 42 H 3.383933 8.049215 4.813681 6.931872 6.047471 43 H 2.131760 8.058610 4.140120 6.556103 4.556136 44 H 2.785535 5.155752 2.705626 3.635897 2.578561 45 H 4.092605 4.583711 3.796957 2.550771 3.021592 46 H 4.245165 7.382246 6.227244 2.679915 3.059485 47 H 4.435594 8.574529 6.849000 3.916090 2.519364 48 H 3.077752 7.890657 5.746821 3.777899 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318222 0.000000 38 H 4.710400 2.458444 0.000000 39 H 6.280020 4.949500 4.293819 0.000000 40 H 4.740664 4.289742 4.949694 2.472887 0.000000 41 H 8.232532 8.831824 10.124643 7.389866 5.487383 42 H 11.088048 12.237920 13.925113 11.616280 9.525958 43 H 9.708401 11.138155 13.116471 11.561516 9.251096 44 H 6.066333 7.098724 9.049562 8.302153 6.116802 45 H 4.852519 5.510546 7.327809 6.672178 4.604543 46 H 5.807942 6.890398 8.470670 6.393389 4.055665 47 H 5.354485 6.961458 8.862523 7.537764 5.147871 48 H 6.693422 8.112303 9.930214 8.103182 5.716257 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951103 4.496244 0.000000 45 H 4.572984 7.182440 6.060077 1.771719 0.000000 46 H 3.492029 6.395897 6.057936 4.764047 4.401444 47 H 4.896172 6.880264 5.993623 4.925800 4.822362 48 H 3.557670 5.141864 4.557521 4.424710 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208799143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000013 0.000003 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1334 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1285 224. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 3 cycles NFock= 3 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 -0.000000185 -0.000000540 -0.000000505 2 9 0.000000019 -0.000000048 -0.000000157 3 9 0.000000734 0.000000828 0.000000376 4 8 0.000000173 0.000000236 0.000000082 5 7 -0.000000372 0.000000347 0.000000563 6 7 -0.000000336 0.000000013 0.000000494 7 7 -0.000000607 0.000000673 0.000000957 8 7 -0.000000120 -0.000000264 -0.000000312 9 7 -0.000000442 -0.000000106 0.000000040 10 6 -0.000000574 0.000000278 0.000000558 11 6 -0.000000141 0.000000053 0.000000317 12 6 -0.000000199 -0.000000025 0.000000190 13 6 0.000000066 0.000000121 0.000000021 14 6 0.000000185 -0.000000121 -0.000000263 15 6 0.000000522 -0.000000021 -0.000000378 16 6 0.000000248 -0.000000459 -0.000000209 17 6 -0.000000269 -0.000000615 -0.000000466 18 6 -0.000000062 -0.000000313 -0.000000563 19 6 -0.000000196 -0.000000284 0.000000132 20 6 -0.000000241 -0.000000344 -0.000000130 21 6 -0.000000376 -0.000000565 -0.000000232 22 6 -0.000000547 -0.000000481 -0.000000221 23 6 -0.000000337 -0.000000228 -0.000000049 24 6 -0.000000022 -0.000000054 -0.000000030 25 6 -0.000000015 -0.000000095 -0.000000198 26 6 0.000000292 0.000000232 0.000000080 27 6 0.000000450 0.000000453 0.000000140 28 6 0.000000476 0.000000641 0.000000301 29 6 0.000000523 0.000000520 0.000000226 30 6 0.000000397 0.000000278 0.000000073 31 6 0.000000276 0.000000191 -0.000000097 32 1 -0.000000592 0.000000447 0.000000870 33 1 -0.000000297 0.000000294 0.000000486 34 1 0.000000074 0.000000079 0.000000036 35 1 0.000000133 -0.000000237 -0.000000344 36 1 -0.000000317 -0.000000763 -0.000000601 37 1 -0.000000517 -0.000000750 -0.000000390 38 1 -0.000000605 -0.000000651 -0.000000232 39 1 0.000000080 0.000000138 0.000000081 40 1 0.000000139 0.000000060 -0.000000063 41 1 0.000000444 0.000000523 0.000000272 42 1 0.000000640 0.000000650 0.000000258 43 1 0.000000351 0.000000224 0.000000009 44 1 -0.000000273 -0.000000130 0.000000078 45 1 -0.000000334 -0.000000120 0.000000083 46 1 0.000000568 0.000000068 -0.000000317 47 1 0.000000566 -0.000000188 -0.000000590 48 1 0.000000620 0.000000057 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000957 RMS 0.000000375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000072 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 61 DE= -3.68D-11 DEPred=-7.87D-12 R= 4.68D+00 Trust test= 4.68D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00201 0.00255 0.00306 0.00359 0.00796 Eigenvalues --- 0.01005 0.01148 0.01413 0.01636 0.01679 Eigenvalues --- 0.01823 0.01939 0.01995 0.02124 0.02131 Eigenvalues --- 0.02176 0.02181 0.02211 0.02225 0.02232 Eigenvalues --- 0.02237 0.02246 0.02248 0.02264 0.02272 Eigenvalues --- 0.02279 0.02296 0.02302 0.02328 0.02373 Eigenvalues --- 0.02510 0.02589 0.02650 0.03223 0.03460 Eigenvalues --- 0.04343 0.04782 0.04955 0.05134 0.05479 Eigenvalues --- 0.05596 0.05686 0.05986 0.06541 0.06924 Eigenvalues --- 0.07319 0.08240 0.09099 0.09524 0.12741 Eigenvalues --- 0.15557 0.15845 0.15929 0.15998 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16010 0.16016 Eigenvalues --- 0.16031 0.16075 0.16908 0.17335 0.17559 Eigenvalues --- 0.19164 0.19772 0.21162 0.22031 0.22260 Eigenvalues --- 0.22745 0.23000 0.23425 0.23599 0.23718 Eigenvalues --- 0.24117 0.24653 0.24961 0.24993 0.25053 Eigenvalues --- 0.25167 0.25447 0.25862 0.26115 0.26837 Eigenvalues --- 0.28202 0.28911 0.29506 0.30450 0.31053 Eigenvalues --- 0.32681 0.33796 0.34316 0.34598 0.34728 Eigenvalues --- 0.34832 0.34970 0.35056 0.35149 0.35480 Eigenvalues --- 0.35533 0.35571 0.35596 0.35624 0.35669 Eigenvalues --- 0.35919 0.35965 0.36100 0.36246 0.37586 Eigenvalues --- 0.39358 0.39883 0.40482 0.42425 0.42796 Eigenvalues --- 0.43428 0.44174 0.46098 0.46390 0.46910 Eigenvalues --- 0.47158 0.47282 0.47389 0.47915 0.48242 Eigenvalues --- 0.48522 0.49096 0.50255 0.51920 0.52329 Eigenvalues --- 0.53114 0.53954 0.55617 0.59635 0.63083 Eigenvalues --- 0.66462 0.94032 1.30691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.48063106D-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: 0.20428 0.79572 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06390 0.00000 -0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 0.00000 2.78499 R32 2.71118 0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 -0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 -0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 -0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 0.00000 -0.00000 2.61534 R46 2.04340 0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 -0.00000 0.00000 1.90964 A4 2.10699 -0.00000 -0.00000 0.00000 -0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 -0.00000 0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 0.00000 0.00000 1.96770 A16 1.90274 0.00000 0.00000 -0.00000 0.00000 1.90274 A17 1.85277 0.00000 -0.00000 0.00000 0.00000 1.85277 A18 1.92415 0.00000 0.00000 -0.00000 0.00000 1.92415 A19 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 -0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 -0.00000 0.00000 0.00000 1.91367 A25 1.91266 0.00000 0.00000 -0.00000 0.00000 1.91267 A26 1.92729 0.00000 0.00000 -0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 -0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 -0.00000 0.00000 0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 -0.00000 0.00000 1.90286 A32 1.88928 -0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 -0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 0.00000 -0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 -0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 0.00000 -0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 0.00000 -0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 0.00000 -0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 0.00000 -0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 0.00000 0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 -0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 -0.00000 0.00000 -0.00000 0.00000 2.11367 A49 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 0.00000 -0.00000 0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 -0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.696420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972948 7.928203 6.664835 2 9 0 -2.016160 10.804517 2.820273 3 9 0 2.344727 9.414230 -0.075982 4 8 0 1.087823 8.427466 4.442849 5 7 0 1.127869 11.183915 5.098873 6 7 0 2.113236 10.903743 5.981232 7 7 0 2.743716 12.571467 4.596197 8 7 0 -0.486054 7.382802 6.488525 9 7 0 3.760042 4.253328 12.002154 10 6 0 3.054935 11.759012 5.639458 11 6 0 1.526716 12.177235 4.283539 12 6 0 -0.105710 10.428690 5.104397 13 6 0 -0.056826 9.192874 4.166628 14 6 0 -1.345888 8.330524 4.365782 15 6 0 -1.351021 7.105472 3.440794 16 6 0 -1.469453 7.876120 5.796970 17 6 0 -2.189799 7.236961 8.030571 18 6 0 -0.870084 7.019976 7.764924 19 6 0 2.981403 4.724914 11.288180 20 6 0 0.124258 6.439272 8.684712 21 6 0 -0.111590 6.383527 10.062085 22 6 0 0.818875 5.820924 10.917630 23 6 0 2.013443 5.307996 10.404200 24 6 0 2.264005 5.367344 9.031247 25 6 0 1.324895 5.929129 8.183006 26 6 0 0.055931 9.654895 2.717218 27 6 0 1.166441 9.314376 1.949498 28 6 0 1.262910 9.758380 0.642230 29 6 0 0.289380 10.541636 0.048762 30 6 0 -0.823598 10.889376 0.803621 31 6 0 -0.916903 10.443662 2.108420 32 1 0 3.998576 11.804276 6.164315 33 1 0 0.904313 12.576072 3.495507 34 1 0 0.953505 8.014718 5.316066 35 1 0 -2.208348 8.957933 4.130500 36 1 0 -2.739663 7.013060 8.931714 37 1 0 -1.023514 6.799275 10.475485 38 1 0 0.630531 5.783515 11.984228 39 1 0 3.191737 4.971198 8.635011 40 1 0 1.514471 5.971079 7.117716 41 1 0 1.950165 8.707150 2.381130 42 1 0 0.405457 10.868381 -0.977350 43 1 0 -1.620077 11.499990 0.395494 44 1 0 -0.926494 11.086841 4.818668 45 1 0 -0.258427 10.105045 6.133488 46 1 0 -0.459442 6.501163 3.614691 47 1 0 -2.233430 6.489524 3.626988 48 1 0 -1.363292 7.411825 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895843 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655786 4.232946 4.793052 0.000000 5 N 5.465217 3.901394 5.602826 2.833723 0.000000 6 N 5.932152 5.201290 6.241961 3.090315 1.352037 7 N 7.649798 5.378888 5.653017 4.465226 2.188366 8 N 2.552095 5.244562 7.431876 2.784458 4.357103 9 N 9.344776 12.672392 13.210579 9.039207 10.129988 10 C 7.215391 5.880039 6.218412 4.049766 2.082438 11 C 6.631125 4.071544 5.225779 3.778727 1.345561 12 C 4.111990 3.001381 5.819802 2.422203 1.446413 13 C 4.042796 2.872116 4.880184 1.404411 2.497364 14 C 2.845142 2.993075 5.875740 2.436859 3.846912 15 C 3.701617 3.809251 5.599700 2.949533 5.052507 16 C 1.736779 4.211308 7.169750 2.945723 4.263206 17 C 1.719411 6.317026 9.540369 5.003185 5.931292 18 C 2.541085 6.331336 8.806093 4.104950 5.332732 19 C 8.190890 11.560391 12.310126 8.009562 9.135743 20 C 3.986165 7.617637 9.514758 4.782758 6.031344 21 C 4.702628 8.695768 10.862737 6.098532 7.015230 22 C 6.074934 9.921734 11.666172 6.984926 7.919286 23 C 6.761097 10.196341 11.260778 6.791581 7.966000 24 C 6.291549 9.298325 9.966214 5.639251 7.112445 25 C 4.977207 7.980661 9.022021 4.504071 6.096184 26 C 5.266807 2.371879 3.619182 2.355671 3.026422 27 C 6.425762 3.620458 2.345400 2.647563 3.662680 28 C 7.587082 4.073153 1.343353 4.030718 4.681032 29 C 7.825933 3.614677 2.347564 4.941176 5.159381 30 C 6.909564 2.344417 3.603893 4.791504 4.726962 31 C 5.596049 1.358424 4.058273 3.678795 3.697550 32 H 7.992284 6.954076 6.883955 4.778993 3.124255 33 H 6.832311 3.481882 4.982728 4.259350 2.135149 34 H 4.152553 4.778166 5.741805 0.975147 3.181413 35 H 2.840389 2.272334 6.215561 3.353163 4.125904 36 H 2.455738 7.228299 10.618626 6.066309 6.858899 37 H 4.426717 8.696526 11.380531 6.595563 7.263709 38 H 6.773529 10.779309 12.710988 8.004498 8.764689 39 H 7.115393 9.744792 9.815262 5.826360 7.440543 40 H 4.916540 7.368547 8.018348 3.656608 5.603467 41 H 6.572208 4.508162 2.587091 2.252230 3.767846 42 H 8.857836 4.504470 2.586076 5.983498 6.127147 43 H 7.341155 2.553453 4.504704 5.757969 5.456454 44 H 4.192051 2.293613 6.120140 3.357229 2.075655 45 H 3.519885 3.815269 6.768394 2.735859 2.038678 46 H 4.202086 4.644709 5.474522 2.605862 5.162414 47 H 3.441685 4.395129 6.574604 3.930900 5.958363 48 H 4.593701 3.481199 4.884393 3.352521 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405756 6.398013 0.000000 9 N 9.120937 11.183584 7.630402 0.000000 10 C 1.317228 1.358431 5.693042 9.864906 0.000000 11 C 2.201806 1.316914 5.647991 11.285082 2.085397 12 C 2.432743 3.601248 3.367181 10.032855 3.470694 13 C 3.305908 4.409360 2.975198 10.018136 4.293872 14 C 4.603985 5.896062 2.478615 10.050285 5.722239 15 C 5.734263 6.926683 3.180211 10.370852 6.775102 16 C 4.694264 6.421754 1.299494 8.886875 5.964205 17 C 6.013418 8.036881 2.302590 7.750880 7.326227 18 C 5.212044 7.342986 1.381418 6.859047 6.510134 19 C 8.191174 10.315402 6.490325 1.156906 9.021751 20 C 5.585368 7.821850 2.466975 5.385415 6.794267 21 C 6.483484 8.736092 3.729491 4.826090 7.647375 22 C 7.202669 9.446447 4.874349 3.504855 8.253481 23 C 7.133371 9.328677 5.087712 2.591600 8.087217 24 C 6.322740 8.473440 4.253273 3.507912 7.278958 25 C 5.496914 7.681074 2.874711 4.829508 6.591677 26 C 4.055356 4.388752 4.436092 11.362544 4.686236 27 C 4.435920 4.483464 5.202354 11.549756 4.812323 28 C 5.526288 5.073471 6.548390 12.868144 5.673285 29 C 6.217055 5.551860 7.214574 13.945318 6.355012 30 C 5.952551 5.471635 6.687910 13.800508 6.259760 31 C 4.938835 4.910878 5.360953 12.572987 5.474839 32 H 2.097375 2.149941 6.306065 9.547465 1.080732 33 H 3.230636 2.143582 6.153156 12.238721 3.144724 34 H 3.183377 4.948437 1.961201 8.168749 4.305848 35 H 5.087974 6.147962 3.317773 10.941569 6.150215 36 H 6.884286 8.930848 3.344343 7.699993 8.181709 37 H 6.847201 9.059594 4.065122 5.629829 8.038650 38 H 8.028145 10.253041 5.831572 3.483623 9.046568 39 H 6.587928 8.618401 4.893811 3.489406 7.420679 40 H 5.097185 7.171766 2.528032 5.643668 6.169152 41 H 4.220468 4.524289 4.955780 10.755291 4.599030 42 H 7.165168 6.279521 8.287542 14.949237 7.182973 43 H 6.744895 6.151151 7.440583 14.702869 7.030077 44 H 3.259607 3.965356 4.086846 10.966448 4.120349 45 H 2.507168 4.178441 2.754718 9.210425 3.736046 46 H 5.621557 6.933410 3.006147 9.654343 6.640444 47 H 6.627315 7.918421 3.469822 10.538770 7.732034 48 H 6.095219 6.952797 4.188050 11.338043 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975746 2.527325 1.506669 2.481832 17 C 7.229042 4.805524 4.827549 3.916472 4.667643 18 C 6.667985 4.391128 4.281426 3.673976 4.351633 19 C 10.330450 8.961166 8.939239 8.924431 9.274611 20 C 7.366236 5.365352 5.294166 4.938757 5.488073 21 C 8.345220 6.398598 6.530838 6.145093 6.774872 22 C 9.214928 7.475296 7.596903 7.342412 7.890601 23 C 9.213351 7.668131 7.634500 7.542100 7.939745 24 C 8.334203 6.830295 6.609497 6.601388 6.880601 25 C 7.367862 5.636533 5.356535 5.241276 5.570716 26 C 3.313422 2.514659 1.525440 2.537088 3.000440 27 C 3.711268 3.579588 2.535115 3.621903 3.666175 28 C 4.379451 4.715227 3.805638 4.765441 4.658596 29 C 4.705265 5.072307 4.346934 5.118571 5.099414 30 C 4.392310 4.384549 3.843940 4.416956 4.642283 31 C 3.702390 3.103890 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220771 6.623063 7.623288 33 H 1.080487 2.867040 3.580533 4.883181 5.917516 34 H 4.326804 2.644618 1.931329 2.507984 3.107124 35 H 4.933359 2.744575 2.164613 1.092171 2.154604 36 H 8.153295 5.766506 5.886871 4.952379 5.664544 37 H 8.588732 6.547030 6.816559 6.306911 7.048964 38 H 10.049050 8.333773 8.556346 8.272497 8.869294 39 H 8.581060 7.288526 6.952853 7.078237 7.222996 40 H 6.822689 5.152547 4.643044 4.617551 4.797671 41 H 3.979945 3.821845 2.729825 3.865831 3.819174 42 H 5.535998 6.119008 5.429691 6.169034 6.063390 43 H 5.047560 5.061103 4.689136 5.087620 5.353320 44 H 2.737437 1.090178 2.183709 2.824584 4.234390 45 H 3.301972 1.089541 2.177438 2.730619 4.176338 46 H 6.050618 4.215426 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173208 1.092111 48 H 5.885032 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718351 3.028919 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198294 4.267479 1.434696 2.793822 24 C 5.540146 4.932868 3.762616 2.453798 2.418188 25 C 4.158403 3.753229 2.486498 3.719713 1.397670 26 C 3.869846 6.254713 5.768851 10.311376 6.779077 27 C 4.880528 7.249790 6.575020 10.562586 7.396991 28 C 6.130257 8.536178 7.923465 11.900640 8.774652 29 C 6.575740 8.987574 8.560701 12.938537 9.562232 30 C 5.867740 8.211909 7.964557 12.743806 9.100190 31 C 4.528021 6.853836 6.612099 11.496471 7.769605 32 H 6.742751 7.914497 7.011086 8.798068 7.081385 33 H 5.746393 7.658096 7.228182 11.255254 8.074444 34 H 2.474107 4.225376 3.211214 7.113460 3.810177 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490691 1.079139 2.203808 6.596904 2.931260 37 H 4.821510 2.743974 2.723855 4.582882 2.157279 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182212 5.870260 4.631731 2.672864 3.401049 40 H 3.778539 4.019624 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811075 6.943511 42 H 7.639393 10.053119 9.636627 13.957826 10.632569 43 H 6.506233 8.763128 8.656877 13.628128 9.867356 44 H 3.400089 5.170477 5.022250 9.879288 6.135981 45 H 2.558893 3.943986 3.543072 8.124848 4.482531 46 H 2.770012 4.799534 4.202646 8.595168 5.103886 47 H 2.686100 4.466779 4.388919 9.434097 5.580483 48 H 3.436651 5.700041 5.408252 10.257266 6.537449 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042201 9.084502 9.045279 7.945165 6.735461 27 C 8.719938 9.630805 9.394172 8.181374 7.095183 28 C 10.100126 11.012927 10.754779 9.521501 8.457558 29 C 10.849760 11.861609 11.730237 10.552605 9.408157 30 C 10.321279 11.431540 11.461750 10.378823 9.147425 31 C 8.966271 10.098753 10.187342 9.154928 7.893494 32 H 7.840319 8.276775 8.007436 7.256868 6.763212 33 H 9.082930 10.036296 10.088862 9.190155 8.144408 34 H 5.130293 6.017339 5.859941 4.746426 3.564681 35 H 6.797622 8.066601 8.396718 7.543977 6.170921 36 H 2.929304 4.245968 5.259988 5.268299 4.272716 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285356 9.081957 8.713662 7.448279 6.462981 42 H 11.926877 12.928198 12.768836 11.570982 10.447664 43 H 11.040685 12.203099 12.317364 11.281475 10.017619 44 H 7.090744 8.244606 8.557829 7.787024 6.556638 45 H 5.413421 6.511704 6.812639 6.099629 4.913827 46 H 6.457843 7.445115 7.323676 6.167802 4.937669 47 H 6.776719 7.932027 8.084710 7.119847 5.808013 48 H 7.837833 8.941696 8.944274 7.835631 6.553115 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660986 5.655552 6.493303 7.263083 7.268249 33 H 3.139866 3.619049 4.026062 4.049336 3.616195 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985817 5.040570 4.088536 36 H 7.308529 8.324965 9.605879 10.026604 9.206684 37 H 8.337294 9.155003 10.520311 11.155514 10.503040 38 H 10.059583 10.651290 12.034964 12.853460 12.377006 39 H 8.172550 8.225637 9.514307 10.638474 10.605585 40 H 5.921336 6.165163 7.505921 8.506524 8.338106 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899075 4.952535 4.021217 45 H 3.460109 4.490120 5.708639 6.124916 5.416833 46 H 3.319201 3.651100 4.734077 5.440772 5.224092 47 H 4.011039 4.727884 5.640797 5.965558 5.414585 48 H 2.674017 3.196307 3.933210 4.245557 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516401 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934849 4.911498 0.000000 35 H 2.822061 7.124884 4.814852 3.506072 0.000000 36 H 7.851676 8.718837 8.589412 5.264572 5.207349 37 H 9.126921 8.298049 9.263260 5.657341 6.806061 38 H 11.029193 9.025779 10.875301 7.038960 8.934048 39 H 9.456489 7.310697 9.459436 5.028726 8.083663 40 H 7.142032 6.411392 7.557686 2.781561 5.630643 41 H 3.363022 5.301006 4.159832 3.175948 4.518453 42 H 3.383933 8.049210 4.813680 6.931872 6.047472 43 H 2.131760 8.058607 4.140118 6.556103 4.556137 44 H 2.785537 5.155753 2.705627 3.635896 2.578560 45 H 4.092606 4.583712 3.796957 2.550770 3.021592 46 H 4.245164 7.382243 6.227242 2.679915 3.059485 47 H 4.435595 8.574527 6.848999 3.916090 2.519365 48 H 3.077753 7.890655 5.746820 3.777900 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318210 0.000000 38 H 4.710396 2.458443 0.000000 39 H 6.280027 4.949500 4.293819 0.000000 40 H 4.740672 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831836 10.124651 7.389849 5.487364 42 H 11.088049 12.237933 13.925122 11.616265 9.525942 43 H 9.708402 11.138170 13.116481 11.561502 9.251082 44 H 6.066334 7.098747 9.049576 8.302131 6.116776 45 H 4.852522 5.510572 7.327825 6.672154 4.604514 46 H 5.807941 6.890395 8.470667 6.393397 4.055676 47 H 5.354482 6.961448 8.862515 7.537775 5.147886 48 H 6.693421 8.112301 9.930213 8.103187 5.716263 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951104 4.496246 0.000000 45 H 4.572984 7.182440 6.060078 1.771719 0.000000 46 H 3.492028 6.395896 6.057935 4.764046 4.401444 47 H 4.896171 6.880265 5.993624 4.925800 4.822362 48 H 3.557670 5.141864 4.557521 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210298793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000013 -0.000003 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3117 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3128 1506. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000018 -0.000000623 -0.000000560 2 9 0.000000056 -0.000000073 -0.000000129 3 9 0.000000683 0.000000857 0.000000418 4 8 0.000000070 0.000000228 0.000000106 5 7 -0.000000214 0.000000102 0.000000508 6 7 -0.000000501 0.000000153 0.000000429 7 7 -0.000000557 0.000000615 0.000000867 8 7 0.000000103 -0.000000254 -0.000000275 9 7 -0.000000349 -0.000000178 0.000000130 10 6 -0.000000546 0.000000279 0.000000669 11 6 -0.000000221 0.000000221 0.000000419 12 6 -0.000000222 0.000000033 0.000000229 13 6 0.000000212 0.000000067 -0.000000048 14 6 0.000000150 -0.000000148 -0.000000243 15 6 0.000000575 -0.000000042 -0.000000399 16 6 -0.000000083 -0.000000269 -0.000000422 17 6 -0.000000271 -0.000000634 -0.000000479 18 6 -0.000000202 -0.000000368 -0.000000286 19 6 -0.000000436 -0.000000135 -0.000000076 20 6 -0.000000169 -0.000000357 -0.000000158 21 6 -0.000000372 -0.000000464 -0.000000269 22 6 -0.000000335 -0.000000481 -0.000000203 23 6 -0.000000285 -0.000000256 -0.000000045 24 6 -0.000000062 -0.000000160 0.000000091 25 6 -0.000000090 -0.000000167 -0.000000120 26 6 0.000000275 0.000000242 0.000000052 27 6 0.000000373 0.000000501 0.000000202 28 6 0.000000617 0.000000583 0.000000221 29 6 0.000000507 0.000000534 0.000000233 30 6 0.000000349 0.000000292 0.000000046 31 6 0.000000264 0.000000140 0.000000012 32 1 -0.000000592 0.000000458 0.000000881 33 1 -0.000000302 0.000000251 0.000000465 34 1 0.000000077 0.000000118 0.000000036 35 1 0.000000171 -0.000000243 -0.000000356 36 1 -0.000000286 -0.000000785 -0.000000619 37 1 -0.000000488 -0.000000645 -0.000000404 38 1 -0.000000562 -0.000000565 -0.000000251 39 1 -0.000000014 0.000000065 0.000000084 40 1 0.000000084 -0.000000017 -0.000000116 41 1 0.000000445 0.000000533 0.000000258 42 1 0.000000644 0.000000649 0.000000231 43 1 0.000000351 0.000000218 -0.000000009 44 1 -0.000000264 -0.000000116 0.000000047 45 1 -0.000000324 -0.000000122 0.000000079 46 1 0.000000553 0.000000068 -0.000000324 47 1 0.000000549 -0.000000187 -0.000000585 48 1 0.000000618 0.000000081 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000881 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000068 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 62 DE= 5.23D-11 DEPred=-2.70D-11 R=-1.94D+00 Trust test=-1.94D+00 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00221 0.00294 0.00318 0.00496 0.00787 Eigenvalues --- 0.01010 0.01162 0.01429 0.01592 0.01653 Eigenvalues --- 0.01823 0.01939 0.01999 0.02123 0.02130 Eigenvalues --- 0.02177 0.02183 0.02213 0.02224 0.02232 Eigenvalues --- 0.02238 0.02247 0.02249 0.02264 0.02275 Eigenvalues --- 0.02284 0.02295 0.02301 0.02325 0.02344 Eigenvalues --- 0.02509 0.02587 0.02647 0.03221 0.03467 Eigenvalues --- 0.04307 0.04776 0.04984 0.05120 0.05470 Eigenvalues --- 0.05591 0.05684 0.05990 0.06547 0.06826 Eigenvalues --- 0.07307 0.08243 0.09095 0.09481 0.12686 Eigenvalues --- 0.15484 0.15844 0.15919 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16013 Eigenvalues --- 0.16028 0.16065 0.16916 0.17235 0.17537 Eigenvalues --- 0.19114 0.19686 0.21180 0.22029 0.22260 Eigenvalues --- 0.22667 0.23005 0.23343 0.23583 0.23668 Eigenvalues --- 0.24054 0.24653 0.24938 0.24992 0.25022 Eigenvalues --- 0.25157 0.25410 0.25858 0.26014 0.26629 Eigenvalues --- 0.28010 0.28910 0.29501 0.30384 0.31039 Eigenvalues --- 0.32628 0.33701 0.34282 0.34599 0.34723 Eigenvalues --- 0.34748 0.34970 0.35039 0.35096 0.35476 Eigenvalues --- 0.35532 0.35569 0.35594 0.35617 0.35665 Eigenvalues --- 0.35903 0.35938 0.36099 0.36229 0.37586 Eigenvalues --- 0.39359 0.39850 0.40414 0.42423 0.42793 Eigenvalues --- 0.43412 0.43994 0.45987 0.46103 0.46903 Eigenvalues --- 0.47151 0.47275 0.47391 0.47825 0.48199 Eigenvalues --- 0.48483 0.48969 0.50161 0.51909 0.52314 Eigenvalues --- 0.53107 0.53953 0.55601 0.59594 0.63098 Eigenvalues --- 0.66174 0.94027 1.30516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.28800981D-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= 2.20776030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -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 0.000285 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.567598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972939 7.928209 6.664833 2 9 0 -2.016163 10.804503 2.820271 3 9 0 2.344742 9.414255 -0.075976 4 8 0 1.087829 8.427468 4.442850 5 7 0 1.127856 11.183920 5.098873 6 7 0 2.113227 10.903756 5.981230 7 7 0 2.743681 12.571504 4.596212 8 7 0 -0.486049 7.382789 6.488519 9 7 0 3.760029 4.253303 12.002154 10 6 0 3.054911 11.759043 5.639464 11 6 0 1.526688 12.177255 4.283548 12 6 0 -0.105716 10.428685 5.104397 13 6 0 -0.056822 9.192871 4.166627 14 6 0 -1.345880 8.330513 4.365775 15 6 0 -1.351002 7.105460 3.440789 16 6 0 -1.469447 7.876111 5.796964 17 6 0 -2.189790 7.236970 8.030573 18 6 0 -0.870078 7.019975 7.764922 19 6 0 2.981393 4.724894 11.288180 20 6 0 0.124262 6.439268 8.684710 21 6 0 -0.111553 6.383597 10.062092 22 6 0 0.818908 5.820988 10.917638 23 6 0 2.013437 5.307981 10.404198 24 6 0 2.263967 5.367255 9.031237 25 6 0 1.324861 5.929047 8.182995 26 6 0 0.055935 9.654896 2.717218 27 6 0 1.166450 9.314387 1.949500 28 6 0 1.262920 9.758395 0.642234 29 6 0 0.289386 10.541646 0.048766 30 6 0 -0.823597 10.889376 0.803622 31 6 0 -0.916902 10.443657 2.108420 32 1 0 3.998551 11.804317 6.164322 33 1 0 0.904278 12.576086 3.495519 34 1 0 0.953510 8.014715 5.316065 35 1 0 -2.208343 8.957916 4.130489 36 1 0 -2.739651 7.013075 8.931718 37 1 0 -1.023447 6.799410 10.475494 38 1 0 0.630591 5.783637 11.984242 39 1 0 3.191670 4.971047 8.634995 40 1 0 1.514410 5.970942 7.117698 41 1 0 1.950176 8.707164 2.381133 42 1 0 0.405463 10.868395 -0.977345 43 1 0 -1.620078 11.499986 0.395494 44 1 0 -0.926505 11.086829 4.818670 45 1 0 -0.258430 10.105037 6.133489 46 1 0 -0.459422 6.501154 3.614692 47 1 0 -2.233410 6.489509 3.626976 48 1 0 -1.363267 7.411813 2.393477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895830 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655782 4.232945 4.793053 0.000000 5 N 5.465199 3.901390 5.602819 2.833725 0.000000 6 N 5.932139 5.201286 6.241951 3.090317 1.352036 7 N 7.649779 5.378882 5.653026 4.465244 2.188366 8 N 2.552095 5.244561 7.431879 2.784459 4.357110 9 N 9.344773 12.672395 13.210590 9.039214 10.130009 10 C 7.215376 5.880033 6.218410 4.049777 2.082438 11 C 6.631104 4.071537 5.225785 3.778740 1.345561 12 C 4.111971 3.001380 5.819800 2.422203 1.446413 13 C 4.042789 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993074 5.875742 2.436858 3.846913 15 C 3.701629 3.809253 5.599704 2.949530 5.052506 16 C 1.736778 4.211304 7.169752 2.945722 4.263205 17 C 1.719412 6.317015 9.540371 5.003182 5.931277 18 C 2.541084 6.331330 8.806095 4.104948 5.332729 19 C 8.190887 11.560394 12.310137 8.009569 9.135762 20 C 3.986163 7.617634 9.514762 4.782759 6.031348 21 C 4.702629 8.695741 10.862720 6.098509 7.015182 22 C 6.074934 9.921713 11.666159 6.984907 7.919249 23 C 6.761094 10.196342 11.260786 6.791585 7.966015 24 C 6.291544 9.298348 9.966246 5.639282 7.112512 25 C 4.977202 7.980684 9.022052 4.504106 6.096253 26 C 5.266801 2.371879 3.619181 2.355671 3.026419 27 C 6.425760 3.620458 2.345400 2.647564 3.662676 28 C 7.587080 4.073153 1.343352 4.030720 4.681026 29 C 7.825929 3.614678 2.347564 4.941177 5.159374 30 C 6.909557 2.344417 3.603893 4.791505 4.726955 31 C 5.596041 1.358424 4.058273 3.678795 3.697545 32 H 7.992271 6.954071 6.883953 4.779005 3.124255 33 H 6.832286 3.481873 4.982739 4.259362 2.135149 34 H 4.152548 4.778165 5.741806 0.975147 3.181420 35 H 2.840388 2.272331 6.215559 3.353162 4.125904 36 H 2.455740 7.228288 10.618628 6.066305 6.858882 37 H 4.426719 8.696476 11.380493 6.595518 7.263614 38 H 6.773531 10.779275 12.710961 8.004468 8.764624 39 H 7.115387 9.744832 9.815314 5.826412 7.440650 40 H 4.916532 7.368592 8.018404 3.656680 5.603590 41 H 6.572208 4.508161 2.587091 2.252232 3.767843 42 H 8.857832 4.504470 2.586076 5.983499 6.127139 43 H 7.341147 2.553454 4.504704 5.757970 5.456448 44 H 4.192027 2.293613 6.120140 3.357229 2.075654 45 H 3.519867 3.815271 6.768392 2.735857 2.038678 46 H 4.202096 4.644713 5.474534 2.605862 5.162416 47 H 3.441705 4.395128 6.574608 3.930898 5.958363 48 H 4.593712 3.481203 4.884393 3.352514 5.268173 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405767 6.398027 0.000000 9 N 9.120966 11.183623 7.630402 0.000000 10 C 1.317228 1.358431 5.693057 9.864945 0.000000 11 C 2.201806 1.316914 5.648000 11.285110 2.085396 12 C 2.432742 3.601248 3.367184 10.032865 3.470694 13 C 3.305908 4.409367 2.975200 10.018142 4.293877 14 C 4.603987 5.896068 2.478614 10.050285 5.722243 15 C 5.734263 6.926692 3.180206 10.370844 6.775107 16 C 4.694266 6.421757 1.299494 8.886875 5.964208 17 C 6.013408 8.036866 2.302591 7.750876 7.326216 18 C 5.212045 7.342986 1.381418 6.859045 6.510136 19 C 8.191201 10.315437 6.490324 1.156906 9.021787 20 C 5.585377 7.821860 2.466975 5.385414 6.794280 21 C 6.483434 8.736040 3.729484 4.826090 7.647323 22 C 7.202632 9.446408 4.874343 3.504855 8.253442 23 C 7.133394 9.328705 5.087711 2.591600 8.087247 24 C 6.322824 8.473534 4.253278 3.507912 7.279057 25 C 5.497000 7.681165 2.874719 4.829508 6.591773 26 C 4.055351 4.388758 4.436094 11.362551 4.686237 27 C 4.435913 4.483475 5.202356 11.549765 4.812324 28 C 5.526279 5.073478 6.548393 12.868154 5.673283 29 C 6.217045 5.551860 7.214576 13.945326 6.355006 30 C 5.952543 5.471632 6.687910 13.800515 6.259754 31 C 4.938829 4.910876 5.360953 12.572993 5.474835 32 H 2.097375 2.149941 6.306081 9.547512 1.080732 33 H 3.230636 2.143583 6.153162 12.238746 3.144724 34 H 3.183386 4.948457 1.961201 8.168755 4.305864 35 H 5.087976 6.147963 3.317774 10.941571 6.150217 36 H 6.884272 8.930827 3.344343 7.699985 8.181693 37 H 6.847100 9.059485 4.065107 5.629831 8.038541 38 H 8.028074 10.252964 5.831564 3.483622 9.046491 39 H 6.588061 8.618551 4.893820 3.489405 7.420835 40 H 5.097332 7.171919 2.528046 5.643669 6.169314 41 H 4.220462 4.524306 4.955783 10.755301 4.599036 42 H 7.165157 6.279520 8.287543 14.949246 7.182966 43 H 6.744887 6.151144 7.440584 14.702875 7.030069 44 H 3.259606 3.965351 4.086846 10.966455 4.120346 45 H 2.507167 4.178438 2.754722 9.210431 3.736044 46 H 5.621559 6.933426 3.006139 9.654332 6.640454 47 H 6.627318 7.918429 3.469819 10.538763 7.732040 48 H 6.095215 6.952802 4.188045 11.338034 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380491 1.552108 0.000000 14 C 4.801649 2.546742 1.563647 0.000000 15 C 5.891896 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975743 2.527323 1.506669 2.481833 17 C 7.229025 4.805508 4.827543 3.916473 4.667652 18 C 6.667982 4.391121 4.281423 3.673975 4.351634 19 C 10.330475 8.961174 8.939244 8.924431 9.274604 20 C 7.366242 5.365350 5.294166 4.938757 5.488071 21 C 8.345170 6.398555 6.530813 6.145084 6.774878 22 C 9.214891 7.475263 7.596884 7.342405 7.890604 23 C 9.213371 7.668136 7.634504 7.542099 7.939739 24 C 8.334280 6.830339 6.609525 6.601395 6.880585 25 C 7.367938 5.636582 5.356566 5.241284 5.570700 26 C 3.313426 2.514658 1.525440 2.537089 3.000442 27 C 3.711275 3.579587 2.535115 3.621905 3.666178 28 C 4.379455 4.715226 3.805638 4.765443 4.658601 29 C 4.705265 5.072305 4.346934 5.118572 5.099418 30 C 4.392306 4.384548 3.843940 4.416956 4.642287 31 C 3.702388 3.103889 2.557425 3.121707 3.620389 32 H 3.128339 4.456548 5.220776 6.623069 7.623294 33 H 1.080487 2.867039 3.580537 4.883181 5.917520 34 H 4.326819 2.644620 1.931329 2.507982 3.107117 35 H 4.933358 2.744576 2.164613 1.092171 2.154603 36 H 8.153275 5.766489 5.886865 4.952381 5.664555 37 H 8.588631 6.546949 6.816511 6.306893 7.048974 38 H 10.048981 8.333719 8.556314 8.272487 8.869302 39 H 8.581182 7.288600 6.952900 7.078249 7.222974 40 H 6.822820 5.152637 4.643105 4.617566 4.797643 41 H 3.979956 3.821845 2.729825 3.865832 3.819176 42 H 5.535996 6.119007 5.429690 6.169035 6.063395 43 H 5.047554 5.061102 4.689136 5.087620 5.353325 44 H 2.737433 1.090178 2.183709 2.824583 4.234390 45 H 3.301971 1.089541 2.177439 2.730622 4.176340 46 H 6.050629 4.215427 2.777059 2.167138 1.091028 47 H 6.849808 4.714548 3.512396 2.173207 1.092111 48 H 5.885035 4.246415 2.832494 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432366 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607849 5.702155 0.000000 20 C 3.597708 2.533586 1.473751 4.228514 0.000000 21 C 4.718346 3.028924 2.501465 3.717648 1.398531 22 C 5.973390 4.403682 3.772249 2.452563 2.418836 23 C 6.320790 5.198290 4.267478 1.434696 2.793821 24 C 5.540149 4.932860 3.762615 2.453797 2.418187 25 C 4.158408 3.753221 2.486496 3.719712 1.397670 26 C 3.869845 6.254709 5.768849 10.311383 6.779078 27 C 4.880529 7.249789 6.575020 10.562594 7.396993 28 C 6.130258 8.536178 7.923465 11.900649 8.774655 29 C 6.575740 8.987571 8.560700 12.938545 9.562233 30 C 5.867738 8.211904 7.964554 12.743812 9.100189 31 C 4.528019 6.853829 6.612095 11.496476 7.769604 32 H 6.742756 7.914488 7.011091 8.798111 7.081400 33 H 5.746389 7.658077 7.228175 11.255275 8.074446 34 H 2.474105 4.225373 3.211212 7.113465 3.810178 35 H 2.119766 4.262939 4.330782 9.802264 5.703119 36 H 3.490693 1.079139 2.203807 6.596896 2.931257 37 H 4.821498 2.743985 2.723853 4.582884 2.157277 38 H 6.860832 5.069342 4.645772 2.670526 3.401930 39 H 6.182218 5.870250 4.631730 2.672863 3.401049 40 H 3.778546 4.019610 2.684242 4.593212 2.146478 41 H 4.904322 7.156603 6.307585 9.811084 6.943515 42 H 7.639393 10.053117 9.636627 13.957834 10.632570 43 H 6.506231 8.763122 8.656874 13.628133 9.867355 44 H 3.400082 5.170457 5.022239 9.879294 6.135976 45 H 2.558891 3.943969 3.543063 8.124853 4.482527 46 H 2.770012 4.799542 4.202644 8.595157 5.103881 47 H 2.686104 4.466795 4.388925 9.434091 5.580485 48 H 3.436651 5.700049 5.408252 10.257258 6.537446 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042177 9.084484 9.045283 7.945193 6.735491 27 C 8.719917 9.630789 9.394179 8.181405 7.095214 28 C 10.100107 11.012912 10.754786 9.521532 8.457589 29 C 10.849738 11.861592 11.730243 10.552634 9.408186 30 C 10.321255 11.431522 11.461754 10.378849 9.147452 31 C 8.966246 10.098734 10.187345 9.154954 7.893520 32 H 7.840266 8.276736 8.007473 7.256980 6.763317 33 H 9.082881 10.036259 10.088878 9.190222 8.144474 34 H 5.130271 6.017322 5.859945 4.746456 3.564716 35 H 6.797614 8.066595 8.396719 7.543986 6.170930 36 H 2.929315 4.245973 5.259980 5.268284 4.272700 37 H 1.084137 2.132386 3.384097 3.865752 3.395237 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285338 9.081943 8.713669 7.448311 6.463014 42 H 11.926856 12.928181 12.768842 11.571011 10.447692 43 H 11.040661 12.203081 12.317367 11.281500 10.017644 44 H 7.090699 8.244571 8.557831 7.787063 6.556679 45 H 5.413373 6.511667 6.812642 6.099673 4.913876 46 H 6.457848 7.445117 7.323667 6.167782 4.937647 47 H 6.776740 7.932043 8.084705 7.119823 5.807987 48 H 7.837835 8.941696 8.944266 7.835617 6.553101 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660986 5.655553 6.493300 7.263077 7.268242 33 H 3.139871 3.619059 4.026071 4.049339 3.616193 34 H 3.201537 3.615003 4.998085 5.879701 5.637723 35 H 2.758636 4.033982 4.985816 5.040567 4.088533 36 H 7.308525 8.324964 9.605879 10.026601 9.206678 37 H 8.337248 9.154962 10.520269 11.155471 10.502993 38 H 10.059553 10.651261 12.034936 12.853430 12.376974 39 H 8.172598 8.225689 9.514358 10.638522 10.605630 40 H 5.921393 6.165222 7.505976 8.506575 8.338155 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726119 3.969149 4.899076 4.952535 4.021217 45 H 3.460110 4.490119 5.708638 6.124915 5.416833 46 H 3.319208 3.651109 4.734087 5.440783 5.224101 47 H 4.011040 4.727886 5.640800 5.965560 5.414585 48 H 2.674016 3.196305 3.933212 4.245560 3.861648 31 32 33 34 35 31 C 0.000000 32 H 6.516397 0.000000 33 H 3.128577 4.158446 0.000000 34 H 4.437025 4.934866 4.911509 0.000000 35 H 2.822058 7.124887 4.814847 3.506071 0.000000 36 H 7.851669 8.718822 8.589388 5.264568 5.207350 37 H 9.126873 8.297937 9.263162 5.657299 6.806043 38 H 11.029160 9.025697 10.875233 7.038932 8.934037 39 H 9.456533 7.310873 9.459546 5.028774 8.083677 40 H 7.142082 6.411564 7.557803 2.781636 5.630660 41 H 3.363022 5.301011 4.159846 3.175950 4.518452 42 H 3.383933 8.049202 4.813682 6.931872 6.047469 43 H 2.131760 8.058598 4.140111 6.556103 4.556135 44 H 2.785537 5.155750 2.705621 3.635897 2.578560 45 H 4.092607 4.583709 3.796954 2.550770 3.021599 46 H 4.245171 7.382255 6.227253 2.679909 3.059485 47 H 4.435594 8.574536 6.849000 3.916086 2.519363 48 H 3.077755 7.890656 5.746823 3.777891 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318244 0.000000 38 H 4.710409 2.458446 0.000000 39 H 6.280007 4.949500 4.293818 0.000000 40 H 4.740649 4.289741 4.949694 2.472889 0.000000 41 H 8.232532 8.831797 10.124624 7.389904 5.487427 42 H 11.088047 12.237890 13.925092 11.616314 9.525993 43 H 9.708395 11.138123 13.116449 11.561546 9.251128 44 H 6.066312 7.098663 9.049520 8.302198 6.116854 45 H 4.852502 5.510484 7.327767 6.672224 4.604604 46 H 5.807949 6.890405 8.470674 6.393367 4.055637 47 H 5.354502 6.961483 8.862541 7.537736 5.147835 48 H 6.693431 8.112306 9.930216 8.103168 5.716240 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458664 5.951105 4.496246 0.000000 45 H 4.572982 7.182439 6.060079 1.771719 0.000000 46 H 3.492036 6.395907 6.057943 4.764047 4.401444 47 H 4.896174 6.880267 5.993625 4.925798 4.822364 48 H 3.557666 5.141868 4.557526 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724175 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5206748712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000037 0.000013 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3321. Iteration 1 A*A^-1 deviation from orthogonality is 4.06D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 1366 735. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000295 -0.000000513 -0.000000503 2 9 0.000000091 -0.000000063 -0.000000222 3 9 0.000000839 0.000000777 0.000000286 4 8 0.000000464 0.000000126 0.000000120 5 7 -0.000000527 0.000000471 0.000000292 6 7 -0.000000180 0.000000211 0.000000658 7 7 -0.000000253 0.000000301 0.000000612 8 7 -0.000000164 -0.000000146 -0.000000370 9 7 -0.000000444 -0.000000135 0.000000036 10 6 -0.000000485 0.000000432 0.000000833 11 6 -0.000000664 0.000000054 0.000000656 12 6 -0.000000088 -0.000000137 -0.000000112 13 6 -0.000000252 0.000000141 0.000000188 14 6 0.000000276 -0.000000048 -0.000000267 15 6 0.000000286 -0.000000023 -0.000000367 16 6 0.000000166 -0.000000433 -0.000000198 17 6 -0.000000154 -0.000000577 -0.000000678 18 6 -0.000000059 -0.000000456 -0.000000195 19 6 -0.000000203 -0.000000245 0.000000133 20 6 -0.000000242 -0.000000293 -0.000000355 21 6 -0.000000401 -0.000000577 -0.000000223 22 6 -0.000000653 -0.000000391 -0.000000191 23 6 -0.000000239 -0.000000291 -0.000000047 24 6 -0.000000179 0.000000010 -0.000000233 25 6 0.000000169 -0.000000152 -0.000000145 26 6 0.000000306 0.000000207 0.000000076 27 6 0.000000543 0.000000371 0.000000205 28 6 0.000000344 0.000000686 0.000000472 29 6 0.000000557 0.000000524 0.000000056 30 6 0.000000398 0.000000288 0.000000122 31 6 0.000000148 0.000000227 -0.000000054 32 1 -0.000000538 0.000000464 0.000000875 33 1 -0.000000218 0.000000384 0.000000535 34 1 0.000000167 0.000000108 -0.000000027 35 1 0.000000075 -0.000000250 -0.000000279 36 1 -0.000000341 -0.000000763 -0.000000630 37 1 -0.000000497 -0.000000753 -0.000000296 38 1 -0.000000645 -0.000000612 -0.000000166 39 1 0.000000107 0.000000099 0.000000044 40 1 0.000000177 -0.000000004 0.000000003 41 1 0.000000425 0.000000556 0.000000283 42 1 0.000000626 0.000000648 0.000000274 43 1 0.000000307 0.000000231 0.000000024 44 1 -0.000000295 -0.000000166 0.000000112 45 1 -0.000000375 -0.000000162 0.000000026 46 1 0.000000639 0.000000062 -0.000000304 47 1 0.000000644 -0.000000176 -0.000000614 48 1 0.000000636 -0.000000014 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000875 RMS 0.000000382 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 0.000000077 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 63 DE= 8.64D-12 DEPred=-4.57D-11 R=-1.89D-01 Trust test=-1.89D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00255 0.00282 0.00307 0.00375 0.00795 Eigenvalues --- 0.01006 0.01155 0.01421 0.01637 0.01692 Eigenvalues --- 0.01823 0.01939 0.01993 0.02123 0.02130 Eigenvalues --- 0.02176 0.02182 0.02212 0.02225 0.02232 Eigenvalues --- 0.02238 0.02246 0.02248 0.02264 0.02274 Eigenvalues --- 0.02278 0.02297 0.02302 0.02327 0.02346 Eigenvalues --- 0.02510 0.02599 0.02657 0.03225 0.03461 Eigenvalues --- 0.04363 0.04776 0.04966 0.05127 0.05483 Eigenvalues --- 0.05593 0.05688 0.05988 0.06538 0.06865 Eigenvalues --- 0.07312 0.08242 0.09120 0.09537 0.12735 Eigenvalues --- 0.15565 0.15839 0.15929 0.15997 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16010 0.16018 Eigenvalues --- 0.16031 0.16074 0.16890 0.17263 0.17534 Eigenvalues --- 0.19166 0.19764 0.21178 0.22032 0.22277 Eigenvalues --- 0.22738 0.23003 0.23425 0.23600 0.23714 Eigenvalues --- 0.24106 0.24654 0.24957 0.24993 0.25042 Eigenvalues --- 0.25156 0.25471 0.25864 0.26051 0.26907 Eigenvalues --- 0.28114 0.28907 0.29505 0.30418 0.31053 Eigenvalues --- 0.32710 0.33846 0.34314 0.34601 0.34728 Eigenvalues --- 0.34812 0.34969 0.35062 0.35170 0.35479 Eigenvalues --- 0.35533 0.35571 0.35596 0.35616 0.35668 Eigenvalues --- 0.35907 0.35968 0.36100 0.36266 0.37660 Eigenvalues --- 0.39382 0.39886 0.40533 0.42444 0.42799 Eigenvalues --- 0.43425 0.44170 0.46098 0.46303 0.46907 Eigenvalues --- 0.47161 0.47280 0.47397 0.47898 0.48219 Eigenvalues --- 0.48508 0.49025 0.50282 0.51925 0.52333 Eigenvalues --- 0.53115 0.53951 0.55628 0.59637 0.63098 Eigenvalues --- 0.66471 0.93649 1.30616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-9.24713276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55587 0.44413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 0.00000 2.73332 R10 2.48920 0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 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-0.00042 D98 -3.13546 -0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00360 -0.00000 0.00000 -0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 -0.00000 0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 -0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 -0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 -0.00000 0.00000 -0.00000 -3.13786 D108 0.00031 0.00000 -0.00000 0.00000 -0.00000 0.00031 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 -0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D116 3.14044 0.00000 -0.00000 0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 -0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 -0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.630079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972941 7.928212 6.664836 2 9 0 -2.016162 10.804508 2.820270 3 9 0 2.344737 9.414244 -0.075977 4 8 0 1.087827 8.427469 4.442850 5 7 0 1.127860 11.183920 5.098872 6 7 0 2.113230 10.903754 5.981230 7 7 0 2.743693 12.571491 4.596203 8 7 0 -0.486051 7.382795 6.488522 9 7 0 3.760033 4.253306 12.002152 10 6 0 3.054920 11.759033 5.639460 11 6 0 1.526697 12.177249 4.283543 12 6 0 -0.105714 10.428689 5.104397 13 6 0 -0.056824 9.192873 4.166628 14 6 0 -1.345883 8.330518 4.365779 15 6 0 -1.351009 7.105464 3.440793 16 6 0 -1.469449 7.876116 5.796968 17 6 0 -2.189793 7.236970 8.030574 18 6 0 -0.870080 7.019977 7.764924 19 6 0 2.981396 4.724897 11.288178 20 6 0 0.124261 6.439270 8.684711 21 6 0 -0.111569 6.383565 10.062089 22 6 0 0.818894 5.820957 10.917634 23 6 0 2.013439 5.307984 10.404198 24 6 0 2.263982 5.367291 9.031240 25 6 0 1.324875 5.929082 8.182999 26 6 0 0.055934 9.654896 2.717218 27 6 0 1.166447 9.314382 1.949500 28 6 0 1.262917 9.758387 0.642233 29 6 0 0.289384 10.541639 0.048763 30 6 0 -0.823597 10.889374 0.803620 31 6 0 -0.916903 10.443658 2.108419 32 1 0 3.998561 11.804304 6.164317 33 1 0 0.904290 12.576082 3.495512 34 1 0 0.953509 8.014718 5.316067 35 1 0 -2.208345 8.957923 4.130494 36 1 0 -2.739655 7.013074 8.931719 37 1 0 -1.023475 6.799351 10.475491 38 1 0 0.630565 5.783580 11.984235 39 1 0 3.191698 4.971109 8.635001 40 1 0 1.514437 5.971001 7.117706 41 1 0 1.950172 8.707159 2.381133 42 1 0 0.405462 10.868386 -0.977348 43 1 0 -1.620078 11.499984 0.395492 44 1 0 -0.926502 11.086835 4.818668 45 1 0 -0.258429 10.105043 6.133488 46 1 0 -0.459429 6.501158 3.614694 47 1 0 -2.233417 6.489514 3.626983 48 1 0 -1.363276 7.411817 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895834 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655783 4.232946 4.793052 0.000000 5 N 5.465204 3.901392 5.602822 2.833724 0.000000 6 N 5.932142 5.201288 6.241954 3.090316 1.352036 7 N 7.649784 5.378884 5.653021 4.465236 2.188366 8 N 2.552095 5.244562 7.431877 2.784459 4.357109 9 N 9.344774 12.672396 13.210584 9.039212 10.130006 10 C 7.215380 5.880036 6.218409 4.049772 2.082438 11 C 6.631110 4.071540 5.225782 3.778735 1.345561 12 C 4.111976 3.001381 5.819801 2.422203 1.446413 13 C 4.042791 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875741 2.436859 3.846913 15 C 3.701626 3.809252 5.599703 2.949531 5.052506 16 C 1.736779 4.211306 7.169751 2.945723 4.263205 17 C 1.719412 6.317020 9.540370 5.003183 5.931282 18 C 2.541084 6.331333 8.806094 4.104949 5.332731 19 C 8.190888 11.560395 12.310131 8.009567 9.135759 20 C 3.986164 7.617636 9.514760 4.782759 6.031349 21 C 4.702629 8.695755 10.862727 6.098519 7.015206 22 C 6.074934 9.921725 11.666164 6.984916 7.919269 23 C 6.761095 10.196344 11.260782 6.791584 7.966013 24 C 6.291546 9.298339 9.966231 5.639269 7.112487 25 C 4.977205 7.980675 9.022037 4.504092 6.096227 26 C 5.266803 2.371879 3.619181 2.355671 3.026420 27 C 6.425760 3.620458 2.345400 2.647563 3.662678 28 C 7.587081 4.073153 1.343353 4.030719 4.681028 29 C 7.825931 3.614677 2.347564 4.941177 5.159377 30 C 6.909560 2.344417 3.603893 4.791504 4.726958 31 C 5.596044 1.358424 4.058273 3.678795 3.697547 32 H 7.992275 6.954073 6.883952 4.778999 3.124255 33 H 6.832294 3.481877 4.982735 4.259358 2.135149 34 H 4.152550 4.778166 5.741805 0.975147 3.181418 35 H 2.840388 2.272332 6.215560 3.353162 4.125904 36 H 2.455739 7.228292 10.618627 6.066306 6.858888 37 H 4.426718 8.696500 11.380510 6.595538 7.263658 38 H 6.773530 10.779292 12.710973 8.004481 8.764656 39 H 7.115390 9.744816 9.815290 5.826390 7.440608 40 H 4.916536 7.368573 8.018378 3.656649 5.603539 41 H 6.572208 4.508162 2.587091 2.252231 3.767844 42 H 8.857834 4.504470 2.586076 5.983498 6.127143 43 H 7.341150 2.553453 4.504704 5.757970 5.456450 44 H 4.192034 2.293614 6.120141 3.357229 2.075655 45 H 3.519872 3.815271 6.768393 2.735858 2.038678 46 H 4.202094 4.644711 5.474529 2.605862 5.162415 47 H 3.441699 4.395128 6.574607 3.930899 5.958363 48 H 4.593709 3.481201 4.884394 3.352517 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405765 6.398023 0.000000 9 N 9.120960 11.183614 7.630402 0.000000 10 C 1.317228 1.358431 5.693053 9.864937 0.000000 11 C 2.201806 1.316914 5.647998 11.285104 2.085397 12 C 2.432742 3.601248 3.367185 10.032865 3.470694 13 C 3.305908 4.409364 2.975200 10.018141 4.293875 14 C 4.603986 5.896065 2.478614 10.050285 5.722241 15 C 5.734263 6.926688 3.180207 10.370845 6.775105 16 C 4.694265 6.421756 1.299494 8.886875 5.964207 17 C 6.013411 8.036871 2.302590 7.750878 7.326219 18 C 5.212046 7.342987 1.381418 6.859046 6.510136 19 C 8.191196 10.315429 6.490324 1.156906 9.021779 20 C 5.585377 7.821858 2.466975 5.385414 6.794278 21 C 6.483459 8.736067 3.729488 4.826090 7.647350 22 C 7.202653 9.446431 4.874346 3.504855 8.253465 23 C 7.133390 9.328699 5.087712 2.591600 8.087240 24 C 6.322793 8.473499 4.253276 3.507912 7.279020 25 C 5.496967 7.681129 2.874715 4.829508 6.591736 26 C 4.055353 4.388754 4.436094 11.362549 4.686236 27 C 4.435915 4.483470 5.202355 11.549761 4.812323 28 C 5.526282 5.073474 6.548392 12.868149 5.673283 29 C 6.217049 5.551859 7.214575 13.945323 6.355007 30 C 5.952546 5.471633 6.687910 13.800513 6.259756 31 C 4.938831 4.910876 5.360953 12.572992 5.474836 32 H 2.097375 2.149941 6.306076 9.547502 1.080732 33 H 3.230636 2.143583 6.153161 12.238741 3.144724 34 H 3.183383 4.948449 1.961202 8.168753 4.305858 35 H 5.087975 6.147963 3.317774 10.941570 6.150216 36 H 6.884276 8.930834 3.344343 7.699988 8.181699 37 H 6.847147 9.059536 4.065114 5.629830 8.038592 38 H 8.028110 10.253003 5.831568 3.483623 9.046531 39 H 6.588009 8.618492 4.893816 3.489406 7.420774 40 H 5.097272 7.171856 2.528039 5.643668 6.169247 41 H 4.220463 4.524298 4.955782 10.755296 4.599032 42 H 7.165161 6.279520 8.287543 14.949243 7.182968 43 H 6.744891 6.151146 7.440584 14.702874 7.030072 44 H 3.259607 3.965353 4.086847 10.966456 4.120348 45 H 2.507168 4.178439 2.754722 9.210433 3.736045 46 H 5.621558 6.933419 3.006140 9.654333 6.640450 47 H 6.627317 7.918425 3.469819 10.538762 7.732037 48 H 6.095217 6.952800 4.188046 11.338035 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380489 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891894 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975744 2.527324 1.506669 2.481832 17 C 7.229031 4.805514 4.827545 3.916472 4.667649 18 C 6.667984 4.391125 4.281425 3.673975 4.351633 19 C 10.330470 8.961174 8.939243 8.924431 9.274605 20 C 7.366242 5.365353 5.294167 4.938757 5.488070 21 C 8.345195 6.398576 6.530825 6.145088 6.774874 22 C 9.214911 7.475280 7.596893 7.342408 7.890601 23 C 9.213368 7.668137 7.634503 7.542099 7.939739 24 C 8.334251 6.830323 6.609514 6.601392 6.880589 25 C 7.367909 5.636563 5.356553 5.241280 5.570705 26 C 3.313425 2.514658 1.525440 2.537089 3.000441 27 C 3.711272 3.579587 2.535115 3.621904 3.666177 28 C 4.379453 4.715227 3.805638 4.765442 4.658599 29 C 4.705265 5.072306 4.346934 5.118572 5.099417 30 C 4.392308 4.384548 3.843940 4.416956 4.642285 31 C 3.702388 3.103890 2.557425 3.121708 3.620387 32 H 3.128339 4.456548 5.220773 6.623066 7.623291 33 H 1.080487 2.867039 3.580536 4.883181 5.917518 34 H 4.326814 2.644620 1.931329 2.507983 3.107119 35 H 4.933358 2.744576 2.164613 1.092171 2.154604 36 H 8.153281 5.766495 5.886867 4.952380 5.664551 37 H 8.588678 6.546987 6.816533 6.306901 7.048969 38 H 10.049016 8.333746 8.556329 8.272492 8.869297 39 H 8.581134 7.288571 6.952880 7.078243 7.222981 40 H 6.822766 5.152599 4.643078 4.617558 4.797653 41 H 3.979951 3.821845 2.729825 3.865832 3.819175 42 H 5.535997 6.119008 5.429691 6.169035 6.063393 43 H 5.047556 5.061103 4.689136 5.087620 5.353323 44 H 2.737434 1.090178 2.183709 2.824583 4.234390 45 H 3.301971 1.089541 2.177438 2.730621 4.176339 46 H 6.050624 4.215427 2.777058 2.167137 1.091028 47 H 6.849807 4.714548 3.512396 2.173207 1.092111 48 H 5.885034 4.246415 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718348 3.028922 2.501465 3.717648 1.398531 22 C 5.973392 4.403680 3.772249 2.452564 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793821 24 C 5.540147 4.932864 3.762615 2.453797 2.418187 25 C 4.158406 3.753225 2.486497 3.719712 1.397670 26 C 3.869846 6.254710 5.768850 10.311381 6.779078 27 C 4.880529 7.249789 6.575020 10.562591 7.396992 28 C 6.130258 8.536178 7.923465 11.900645 8.774653 29 C 6.575740 8.987572 8.560701 12.938542 9.562233 30 C 5.867739 8.211906 7.964555 12.743811 9.100190 31 C 4.528020 6.853832 6.612097 11.496475 7.769605 32 H 6.742754 7.914491 7.011091 8.798102 7.081397 33 H 5.746391 7.658084 7.228179 11.255271 8.074447 34 H 2.474106 4.225374 3.211213 7.113464 3.810178 35 H 2.119766 4.262939 4.330782 9.802264 5.703119 36 H 3.490692 1.079139 2.203808 6.596900 2.931259 37 H 4.821504 2.743980 2.723854 4.582883 2.157278 38 H 6.860834 5.069339 4.645772 2.670527 3.401931 39 H 6.182215 5.870255 4.631731 2.672863 3.401049 40 H 3.778543 4.019617 2.684243 4.593211 2.146479 41 H 4.904321 7.156601 6.307583 9.811080 6.943513 42 H 7.639393 10.053118 9.636627 13.957831 10.632570 43 H 6.506232 8.763124 8.656876 13.628133 9.867356 44 H 3.400084 5.170464 5.022244 9.879295 6.135980 45 H 2.558891 3.943975 3.543068 8.124855 4.482531 46 H 2.770012 4.799539 4.202644 8.595158 5.103881 47 H 2.686102 4.466789 4.388921 9.434090 5.580482 48 H 3.436651 5.700046 5.408251 10.257259 6.537446 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042188 9.084493 9.045282 7.945181 6.735478 27 C 8.719926 9.630796 9.394176 8.181391 7.095200 28 C 10.100116 11.012919 10.754782 9.521518 8.457575 29 C 10.849748 11.861601 11.730241 10.552621 9.408173 30 C 10.321267 11.431531 11.461753 10.378838 9.147440 31 C 8.966258 10.098743 10.187345 9.154943 7.893509 32 H 7.840294 8.276759 8.007464 7.256938 6.763276 33 H 9.082905 10.036279 10.088875 9.190197 8.144448 34 H 5.130281 6.017330 5.859944 4.746443 3.564701 35 H 6.797618 8.066598 8.396719 7.543982 6.170926 36 H 2.929310 4.245971 5.259984 5.268291 4.272707 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285346 9.081949 8.713666 7.448296 6.462999 42 H 11.926865 12.928189 12.768840 11.570998 10.447680 43 H 11.040673 12.203090 12.317367 11.281490 10.017633 44 H 7.090721 8.244589 8.557833 7.787049 6.556663 45 H 5.413397 6.511686 6.812644 6.099657 4.913857 46 H 6.457844 7.445114 7.323668 6.167787 4.937654 47 H 6.776729 7.932034 8.084704 7.119830 5.807995 48 H 7.837833 8.941694 8.944267 7.835620 6.553105 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660985 5.655551 6.493299 7.263078 7.268244 33 H 3.139869 3.619056 4.026068 4.049339 3.616194 34 H 3.201537 3.615002 4.998084 5.879700 5.637723 35 H 2.758637 4.033983 4.985817 5.040569 4.088535 36 H 7.308526 8.324964 9.605879 10.026602 9.206680 37 H 8.337269 9.154980 10.520288 11.155491 10.503015 38 H 10.059567 10.651274 12.034949 12.853444 12.376990 39 H 8.172577 8.225666 9.514335 10.638501 10.605610 40 H 5.921368 6.165196 7.505951 8.506552 8.338133 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726118 3.969149 4.899075 4.952536 4.021218 45 H 3.460110 4.490119 5.708639 6.124916 5.416833 46 H 3.319205 3.651105 4.734083 5.440778 5.224097 47 H 4.011040 4.727886 5.640799 5.965560 5.414585 48 H 2.674017 3.196306 3.933212 4.245559 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516398 0.000000 33 H 3.128578 4.158446 0.000000 34 H 4.437025 4.934860 4.911505 0.000000 35 H 2.822059 7.124886 4.814849 3.506071 0.000000 36 H 7.851672 8.718827 8.589396 5.264569 5.207349 37 H 9.126896 8.297989 9.263207 5.657318 6.806052 38 H 11.029176 9.025739 10.875267 7.038945 8.934043 39 H 9.456514 7.310804 9.459502 5.028754 8.083670 40 H 7.142060 6.411493 7.557754 2.781604 5.630652 41 H 3.363022 5.301007 4.159840 3.175948 4.518452 42 H 3.383933 8.049204 4.813682 6.931872 6.047471 43 H 2.131760 8.058601 4.140114 6.556103 4.556136 44 H 2.785538 5.155751 2.705623 3.635897 2.578560 45 H 4.092607 4.583711 3.796955 2.550771 3.021596 46 H 4.245168 7.382249 6.227249 2.679911 3.059485 47 H 4.435595 8.574532 6.848999 3.916087 2.519364 48 H 3.077754 7.890656 5.746822 3.777895 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318228 0.000000 38 H 4.710403 2.458444 0.000000 39 H 6.280016 4.949500 4.293819 0.000000 40 H 4.740660 4.289741 4.949694 2.472888 0.000000 41 H 8.232531 8.831814 10.124636 7.389879 5.487399 42 H 11.088047 12.237910 13.925106 11.616292 9.525970 43 H 9.708398 11.138145 13.116465 11.561527 9.251108 44 H 6.066319 7.098702 9.049548 8.302172 6.116821 45 H 4.852509 5.510525 7.327796 6.672197 4.604567 46 H 5.807946 6.890399 8.470669 6.393376 4.055651 47 H 5.354494 6.961466 8.862528 7.537749 5.147854 48 H 6.693427 8.112304 9.930213 8.103173 5.716247 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458664 5.951105 4.496247 0.000000 45 H 4.572982 7.182440 6.060079 1.771719 0.000000 46 H 3.492032 6.395902 6.057939 4.764046 4.401444 47 H 4.896173 6.880267 5.993624 4.925799 4.822363 48 H 3.557669 5.141867 4.557524 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5207607131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000020 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3159 1673. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2868 34. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000266 -0.000000531 -0.000000568 2 9 0.000000076 -0.000000071 -0.000000158 3 9 0.000000737 0.000000820 0.000000369 4 8 0.000000274 0.000000194 0.000000092 5 7 -0.000000486 0.000000288 0.000000392 6 7 -0.000000246 0.000000121 0.000000598 7 7 -0.000000470 0.000000375 0.000000812 8 7 -0.000000130 -0.000000218 -0.000000131 9 7 -0.000000330 -0.000000185 0.000000140 10 6 -0.000000518 0.000000449 0.000000664 11 6 -0.000000269 0.000000244 0.000000490 12 6 -0.000000198 -0.000000110 0.000000047 13 6 -0.000000018 0.000000100 0.000000079 14 6 0.000000229 -0.000000093 -0.000000299 15 6 0.000000444 -0.000000043 -0.000000391 16 6 0.000000195 -0.000000398 -0.000000234 17 6 -0.000000083 -0.000000643 -0.000000544 18 6 -0.000000034 -0.000000378 -0.000000454 19 6 -0.000000506 -0.000000093 -0.000000130 20 6 -0.000000231 -0.000000321 -0.000000318 21 6 -0.000000359 -0.000000565 -0.000000264 22 6 -0.000000359 -0.000000505 -0.000000219 23 6 -0.000000247 -0.000000273 -0.000000043 24 6 -0.000000169 -0.000000050 0.000000020 25 6 0.000000053 -0.000000154 -0.000000069 26 6 0.000000277 0.000000219 0.000000086 27 6 0.000000481 0.000000429 0.000000183 28 6 0.000000490 0.000000637 0.000000314 29 6 0.000000539 0.000000524 0.000000157 30 6 0.000000390 0.000000290 0.000000071 31 6 0.000000178 0.000000204 -0.000000029 32 1 -0.000000592 0.000000451 0.000000876 33 1 -0.000000279 0.000000310 0.000000504 34 1 0.000000098 0.000000093 0.000000032 35 1 0.000000102 -0.000000222 -0.000000328 36 1 -0.000000344 -0.000000777 -0.000000597 37 1 -0.000000519 -0.000000678 -0.000000339 38 1 -0.000000609 -0.000000577 -0.000000234 39 1 0.000000010 0.000000095 0.000000071 40 1 0.000000118 -0.000000015 -0.000000031 41 1 0.000000439 0.000000540 0.000000274 42 1 0.000000635 0.000000648 0.000000258 43 1 0.000000331 0.000000223 0.000000011 44 1 -0.000000286 -0.000000120 0.000000072 45 1 -0.000000347 -0.000000159 0.000000069 46 1 0.000000587 0.000000072 -0.000000313 47 1 0.000000589 -0.000000184 -0.000000595 48 1 0.000000626 0.000000038 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000876 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000035 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 64 DE= -1.64D-11 DEPred=-2.63D-11 R= 6.22D-01 Trust test= 6.22D-01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00247 0.00300 0.00318 0.00406 0.00794 Eigenvalues --- 0.01006 0.01156 0.01420 0.01632 0.01670 Eigenvalues --- 0.01824 0.01938 0.02000 0.02123 0.02130 Eigenvalues --- 0.02177 0.02182 0.02212 0.02225 0.02232 Eigenvalues --- 0.02238 0.02246 0.02248 0.02264 0.02274 Eigenvalues --- 0.02279 0.02296 0.02302 0.02328 0.02347 Eigenvalues --- 0.02510 0.02596 0.02654 0.03228 0.03459 Eigenvalues --- 0.04354 0.04777 0.04978 0.05126 0.05482 Eigenvalues --- 0.05592 0.05685 0.05987 0.06537 0.06840 Eigenvalues --- 0.07303 0.08243 0.09144 0.09522 0.12726 Eigenvalues --- 0.15554 0.15849 0.15930 0.15996 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16010 0.16017 Eigenvalues --- 0.16032 0.16073 0.16896 0.17284 0.17560 Eigenvalues --- 0.19164 0.19745 0.21178 0.22032 0.22279 Eigenvalues --- 0.22740 0.23006 0.23429 0.23597 0.23710 Eigenvalues --- 0.24094 0.24655 0.24954 0.24992 0.25041 Eigenvalues --- 0.25158 0.25503 0.25866 0.26039 0.26904 Eigenvalues --- 0.28074 0.28904 0.29504 0.30415 0.31061 Eigenvalues --- 0.32696 0.33740 0.34311 0.34603 0.34726 Eigenvalues --- 0.34779 0.34969 0.35059 0.35144 0.35477 Eigenvalues --- 0.35533 0.35570 0.35595 0.35612 0.35671 Eigenvalues --- 0.35906 0.35960 0.36100 0.36240 0.37759 Eigenvalues --- 0.39367 0.39872 0.40576 0.42473 0.42799 Eigenvalues --- 0.43422 0.44137 0.46092 0.46172 0.46910 Eigenvalues --- 0.47150 0.47286 0.47407 0.47855 0.48205 Eigenvalues --- 0.48499 0.49025 0.50235 0.51916 0.52368 Eigenvalues --- 0.53117 0.53955 0.55660 0.59674 0.63123 Eigenvalues --- 0.66234 0.93539 1.30655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-6.59347340D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47062894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96172 0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 -0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 -0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 -0.00000 0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 -0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 -0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 0.00000 0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A57 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A58 2.09651 -0.00000 0.00000 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0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.902603D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972941 7.928212 6.664836 2 9 0 -2.016161 10.804508 2.820271 3 9 0 2.344738 9.414245 -0.075977 4 8 0 1.087828 8.427468 4.442850 5 7 0 1.127859 11.183921 5.098872 6 7 0 2.113231 10.903754 5.981228 7 7 0 2.743689 12.571495 4.596203 8 7 0 -0.486051 7.382793 6.488522 9 7 0 3.760031 4.253306 12.002153 10 6 0 3.054919 11.759036 5.639457 11 6 0 1.526694 12.177251 4.283544 12 6 0 -0.105714 10.428687 5.104398 13 6 0 -0.056823 9.192872 4.166628 14 6 0 -1.345882 8.330517 4.365778 15 6 0 -1.351007 7.105463 3.440792 16 6 0 -1.469448 7.876115 5.796967 17 6 0 -2.189792 7.236971 8.030574 18 6 0 -0.870079 7.019976 7.764923 19 6 0 2.981395 4.724897 11.288179 20 6 0 0.124261 6.439269 8.684711 21 6 0 -0.111567 6.383570 10.062090 22 6 0 0.818895 5.820962 10.917635 23 6 0 2.013438 5.307983 10.404199 24 6 0 2.263980 5.367285 9.031240 25 6 0 1.324873 5.929076 8.182999 26 6 0 0.055935 9.654896 2.717219 27 6 0 1.166447 9.314383 1.949500 28 6 0 1.262918 9.758388 0.642233 29 6 0 0.289385 10.541641 0.048764 30 6 0 -0.823596 10.889375 0.803621 31 6 0 -0.916902 10.443658 2.108420 32 1 0 3.998560 11.804307 6.164313 33 1 0 0.904284 12.576085 3.495515 34 1 0 0.953509 8.014716 5.316066 35 1 0 -2.208344 8.957922 4.130493 36 1 0 -2.739654 7.013076 8.931719 37 1 0 -1.023472 6.799359 10.475491 38 1 0 0.630568 5.783589 11.984236 39 1 0 3.191693 4.971100 8.635001 40 1 0 1.514433 5.970992 7.117705 41 1 0 1.950173 8.707159 2.381133 42 1 0 0.405462 10.868388 -0.977347 43 1 0 -1.620077 11.499986 0.395493 44 1 0 -0.926503 11.086832 4.818671 45 1 0 -0.258428 10.105040 6.133489 46 1 0 -0.459428 6.501157 3.614694 47 1 0 -2.233416 6.489513 3.626982 48 1 0 -1.363274 7.411816 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895833 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655783 4.232946 4.793052 0.000000 5 N 5.465203 3.901390 5.602822 2.833725 0.000000 6 N 5.932142 5.201286 6.241951 3.090316 1.352036 7 N 7.649783 5.378881 5.653022 4.465239 2.188366 8 N 2.552095 5.244562 7.431878 2.784459 4.357110 9 N 9.344774 12.672395 13.210585 9.039212 10.130007 10 C 7.215379 5.880033 6.218407 4.049773 2.082438 11 C 6.631108 4.071537 5.225784 3.778737 1.345561 12 C 4.111974 3.001380 5.819801 2.422203 1.446413 13 C 4.042790 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875741 2.436859 3.846913 15 C 3.701627 3.809253 5.599703 2.949531 5.052507 16 C 1.736779 4.211306 7.169751 2.945723 4.263205 17 C 1.719412 6.317018 9.540369 5.003182 5.931281 18 C 2.541084 6.331332 8.806094 4.104949 5.332731 19 C 8.190888 11.560394 12.310132 8.009567 9.135760 20 C 3.986164 7.617636 9.514760 4.782759 6.031349 21 C 4.702628 8.695752 10.862726 6.098518 7.015203 22 C 6.074934 9.921722 11.666164 6.984915 7.919266 23 C 6.761095 10.196343 11.260783 6.791584 7.966014 24 C 6.291546 9.298340 9.966234 5.639271 7.112491 25 C 4.977205 7.980676 9.022040 4.504094 6.096231 26 C 5.266802 2.371879 3.619181 2.355671 3.026419 27 C 6.425760 3.620458 2.345400 2.647563 3.662677 28 C 7.587080 4.073153 1.343353 4.030719 4.681027 29 C 7.825930 3.614677 2.347564 4.941177 5.159375 30 C 6.909559 2.344417 3.603893 4.791504 4.726956 31 C 5.596043 1.358424 4.058273 3.678795 3.697545 32 H 7.992275 6.954070 6.883948 4.779001 3.124255 33 H 6.832290 3.481873 4.982740 4.259361 2.135149 34 H 4.152550 4.778166 5.741805 0.975147 3.181420 35 H 2.840388 2.272333 6.215560 3.353162 4.125904 36 H 2.455739 7.228291 10.618627 6.066306 6.858886 37 H 4.426718 8.696496 11.380507 6.595535 7.263652 38 H 6.773530 10.779289 12.710971 8.004479 8.764652 39 H 7.115390 9.744818 9.815295 5.826393 7.440615 40 H 4.916536 7.368576 8.018383 3.656654 5.603548 41 H 6.572208 4.508162 2.587091 2.252231 3.767845 42 H 8.857833 4.504470 2.586076 5.983498 6.127141 43 H 7.341149 2.553453 4.504704 5.757970 5.456448 44 H 4.192030 2.293614 6.120142 3.357229 2.075655 45 H 3.519871 3.815272 6.768393 2.735857 2.038678 46 H 4.202095 4.644712 5.474530 2.605861 5.162416 47 H 3.441702 4.395129 6.574607 3.930899 5.958363 48 H 4.593710 3.481202 4.884393 3.352517 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405767 6.398025 0.000000 9 N 9.120962 11.183618 7.630402 0.000000 10 C 1.317228 1.358431 5.693056 9.864941 0.000000 11 C 2.201806 1.316914 5.648000 11.285107 2.085396 12 C 2.432743 3.601248 3.367184 10.032863 3.470694 13 C 3.305907 4.409365 2.975200 10.018141 4.293875 14 C 4.603986 5.896065 2.478614 10.050284 5.722242 15 C 5.734263 6.926689 3.180207 10.370845 6.775105 16 C 4.694267 6.421756 1.299494 8.886874 5.964208 17 C 6.013412 8.036870 2.302590 7.750877 7.326220 18 C 5.212048 7.342988 1.381418 6.859045 6.510139 19 C 8.191198 10.315433 6.490324 1.156906 9.021783 20 C 5.585379 7.821861 2.466975 5.385414 6.794281 21 C 6.483458 8.736065 3.729487 4.826090 7.647349 22 C 7.202652 9.446429 4.874345 3.504855 8.253465 23 C 7.133392 9.328702 5.087711 2.591600 8.087244 24 C 6.322799 8.473507 4.253276 3.507911 7.279028 25 C 5.496974 7.681137 2.874716 4.829507 6.591744 26 C 4.055351 4.388754 4.436094 11.362549 4.686234 27 C 4.435913 4.483471 5.202356 11.549762 4.812321 28 C 5.526279 5.073474 6.548392 12.868150 5.673280 29 C 6.217046 5.551857 7.214575 13.945323 6.355004 30 C 5.952543 5.471630 6.687911 13.800513 6.259752 31 C 4.938829 4.910874 5.360954 12.572992 5.474834 32 H 2.097375 2.149941 6.306080 9.547507 1.080732 33 H 3.230636 2.143583 6.153162 12.238743 3.144724 34 H 3.183385 4.948453 1.961202 8.168754 4.305861 35 H 5.087976 6.147962 3.317774 10.941570 6.150216 36 H 6.884277 8.930833 3.344343 7.699987 8.181699 37 H 6.847143 9.059530 4.065113 5.629830 8.038587 38 H 8.028107 10.252999 5.831567 3.483623 9.046528 39 H 6.588018 8.618504 4.893816 3.489405 7.420786 40 H 5.097282 7.171868 2.528040 5.643668 6.169260 41 H 4.220462 4.524301 4.955782 10.755297 4.599032 42 H 7.165158 6.279517 8.287543 14.949243 7.182964 43 H 6.744888 6.151142 7.440584 14.702874 7.030068 44 H 3.259607 3.965353 4.086846 10.966453 4.120348 45 H 2.507168 4.178439 2.754722 9.210430 3.736045 46 H 5.621558 6.933421 3.006140 9.654333 6.640451 47 H 6.627317 7.918426 3.469818 10.538763 7.732038 48 H 6.095216 6.952800 4.188046 11.338035 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380490 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891895 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975743 2.527324 1.506669 2.481833 17 C 7.229029 4.805511 4.827544 3.916472 4.667649 18 C 6.667984 4.391123 4.281424 3.673975 4.351633 19 C 10.330472 8.961173 8.939243 8.924430 9.274605 20 C 7.366243 5.365351 5.294166 4.938757 5.488070 21 C 8.345192 6.398572 6.530823 6.145087 6.774875 22 C 9.214909 7.475277 7.596891 7.342408 7.890602 23 C 9.213369 7.668136 7.634503 7.542099 7.939739 24 C 8.334257 6.830324 6.609516 6.601392 6.880589 25 C 7.367915 5.636565 5.356555 5.241280 5.570704 26 C 3.313425 2.514658 1.525440 2.537089 3.000441 27 C 3.711274 3.579587 2.535115 3.621904 3.666177 28 C 4.379454 4.715227 3.805638 4.765442 4.658599 29 C 4.705264 5.072306 4.346934 5.118572 5.099417 30 C 4.392305 4.384548 3.843940 4.416956 4.642286 31 C 3.702387 3.103890 2.557425 3.121708 3.620388 32 H 3.128339 4.456548 5.220773 6.623067 7.623292 33 H 1.080487 2.867039 3.580537 4.883181 5.917519 34 H 4.326817 2.644620 1.931329 2.507982 3.107118 35 H 4.933357 2.744576 2.164613 1.092171 2.154604 36 H 8.153279 5.766492 5.886866 4.952380 5.664553 37 H 8.588671 6.546980 6.816529 6.306900 7.048970 38 H 10.049011 8.333741 8.556326 8.272491 8.869297 39 H 8.581143 7.288574 6.952883 7.078243 7.222980 40 H 6.822776 5.152604 4.643082 4.617560 4.797651 41 H 3.979955 3.821845 2.729825 3.865832 3.819175 42 H 5.535996 6.119008 5.429691 6.169035 6.063394 43 H 5.047553 5.061102 4.689136 5.087621 5.353324 44 H 2.737434 1.090178 2.183709 2.824582 4.234389 45 H 3.301971 1.089541 2.177438 2.730621 4.176339 46 H 6.050626 4.215427 2.777058 2.167137 1.091028 47 H 6.849807 4.714548 3.512396 2.173207 1.092111 48 H 5.885034 4.246416 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607850 5.702155 0.000000 20 C 3.597708 2.533587 1.473751 4.228514 0.000000 21 C 4.718348 3.028922 2.501465 3.717648 1.398531 22 C 5.973392 4.403680 3.772249 2.452563 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540148 4.932863 3.762615 2.453797 2.418187 25 C 4.158406 3.753224 2.486497 3.719712 1.397670 26 C 3.869845 6.254710 5.768850 10.311381 6.779077 27 C 4.880529 7.249789 6.575020 10.562591 7.396992 28 C 6.130258 8.536178 7.923465 11.900646 8.774654 29 C 6.575740 8.987572 8.560700 12.938542 9.562233 30 C 5.867739 8.211905 7.964555 12.743810 9.100190 31 C 4.528020 6.853831 6.612097 11.496475 7.769605 32 H 6.742756 7.914493 7.011094 8.798107 7.081401 33 H 5.746390 7.658080 7.228178 11.255272 8.074447 34 H 2.474105 4.225373 3.211212 7.113464 3.810178 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596898 2.931258 37 H 4.821503 2.743980 2.723854 4.582883 2.157278 38 H 6.860834 5.069339 4.645772 2.670526 3.401931 39 H 6.182216 5.870254 4.631730 2.672863 3.401049 40 H 3.778543 4.019616 2.684243 4.593211 2.146479 41 H 4.904321 7.156601 6.307583 9.811081 6.943513 42 H 7.639393 10.053118 9.636627 13.957831 10.632570 43 H 6.506232 8.763123 8.656875 13.628132 9.867356 44 H 3.400082 5.170459 5.022241 9.879293 6.135977 45 H 2.558891 3.943972 3.543066 8.124852 4.482528 46 H 2.770012 4.799540 4.202644 8.595158 5.103881 47 H 2.686102 4.466791 4.388922 9.434090 5.580482 48 H 3.436651 5.700046 5.408251 10.257259 6.537446 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042186 9.084491 9.045282 7.945183 6.735480 27 C 8.719925 9.630795 9.394177 8.181393 7.095203 28 C 10.100114 11.012918 10.754783 9.521521 8.457577 29 C 10.849747 11.861599 11.730241 10.552623 9.408175 30 C 10.321265 11.431529 11.461753 10.378840 9.147442 31 C 8.966256 10.098742 10.187345 9.154945 7.893511 32 H 7.840294 8.276760 8.007470 7.256948 6.763286 33 H 9.082901 10.036276 10.088877 9.190202 8.144453 34 H 5.130279 6.017329 5.859944 4.746445 3.564703 35 H 6.797617 8.066597 8.396718 7.543983 6.170926 36 H 2.929310 4.245971 5.259983 5.268290 4.272706 37 H 1.084137 2.132385 3.384096 3.865751 3.395237 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285345 9.081948 8.713666 7.448299 6.463002 42 H 11.926864 12.928187 12.768840 11.571000 10.447682 43 H 11.040671 12.203088 12.317367 11.281491 10.017635 44 H 7.090715 8.244584 8.557831 7.787049 6.556664 45 H 5.413392 6.511682 6.812642 6.099657 4.913858 46 H 6.457844 7.445114 7.323668 6.167787 4.937653 47 H 6.776731 7.932035 8.084704 7.119829 5.807994 48 H 7.837834 8.941694 8.944267 7.835620 6.553105 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660983 5.655549 6.493296 7.263074 7.268240 33 H 3.139871 3.619060 4.026071 4.049340 3.616193 34 H 3.201537 3.615002 4.998084 5.879700 5.637723 35 H 2.758637 4.033982 4.985816 5.040568 4.088535 36 H 7.308525 8.324964 9.605878 10.026601 9.206679 37 H 8.337266 9.154977 10.520285 11.155487 10.503012 38 H 10.059565 10.651272 12.034946 12.853442 12.376987 39 H 8.172581 8.225670 9.514339 10.638505 10.605613 40 H 5.921372 6.165200 7.505956 8.506556 8.338137 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726119 3.969151 4.899077 4.952537 4.021219 45 H 3.460110 4.490119 5.708638 6.124916 5.416834 46 H 3.319206 3.651106 4.734084 5.440779 5.224098 47 H 4.011040 4.727885 5.640799 5.965560 5.414586 48 H 2.674017 3.196306 3.933211 4.245560 3.861647 31 32 33 34 35 31 C 0.000000 32 H 6.516395 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934863 4.911508 0.000000 35 H 2.822059 7.124886 4.814847 3.506071 0.000000 36 H 7.851671 8.718828 8.589392 5.264569 5.207349 37 H 9.126892 8.297986 9.263200 5.657315 6.806050 38 H 11.029173 9.025737 10.875261 7.038943 8.934042 39 H 9.456517 7.310818 9.459511 5.028757 8.083671 40 H 7.142064 6.411507 7.557764 2.781609 5.630653 41 H 3.363022 5.301006 4.159846 3.175948 4.518452 42 H 3.383933 8.049199 4.813683 6.931872 6.047471 43 H 2.131760 8.058597 4.140112 6.556103 4.556136 44 H 2.785538 5.155751 2.705623 3.635897 2.578559 45 H 4.092607 4.583711 3.796955 2.550770 3.021597 46 H 4.245169 7.382250 6.227251 2.679910 3.059485 47 H 4.435595 8.574533 6.849000 3.916087 2.519364 48 H 3.077755 7.890655 5.746823 3.777893 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318230 0.000000 38 H 4.710403 2.458444 0.000000 39 H 6.280015 4.949500 4.293819 0.000000 40 H 4.740658 4.289741 4.949693 2.472888 0.000000 41 H 8.232531 8.831812 10.124634 7.389883 5.487403 42 H 11.088047 12.237907 13.925103 11.616296 9.525974 43 H 9.708397 11.138142 13.116462 11.561530 9.251111 44 H 6.066315 7.098693 9.049541 8.302174 6.116825 45 H 4.852506 5.510517 7.327789 6.672199 4.604570 46 H 5.807948 6.890400 8.470670 6.393375 4.055649 47 H 5.354497 6.961469 8.862530 7.537747 5.147852 48 H 6.693429 8.112304 9.930214 8.103173 5.716246 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458665 5.951107 4.496248 0.000000 45 H 4.572982 7.182440 6.060080 1.771719 0.000000 46 H 3.492033 6.395903 6.057941 4.764046 4.401443 47 H 4.896173 6.880267 5.993625 4.925798 4.822364 48 H 3.557668 5.141867 4.557525 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5207856271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3117 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3288 3008. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000121 -0.000000602 -0.000000530 2 9 0.000000068 -0.000000067 -0.000000157 3 9 0.000000751 0.000000818 0.000000357 4 8 0.000000256 0.000000170 0.000000127 5 7 -0.000000401 0.000000241 0.000000348 6 7 -0.000000386 0.000000255 0.000000572 7 7 -0.000000359 0.000000396 0.000000693 8 7 -0.000000049 -0.000000148 -0.000000351 9 7 -0.000000452 -0.000000110 0.000000021 10 6 -0.000000468 0.000000361 0.000000770 11 6 -0.000000488 0.000000175 0.000000587 12 6 -0.000000139 -0.000000050 0.000000056 13 6 -0.000000019 0.000000103 0.000000074 14 6 0.000000216 -0.000000087 -0.000000268 15 6 0.000000423 -0.000000036 -0.000000378 16 6 0.000000083 -0.000000322 -0.000000356 17 6 -0.000000259 -0.000000606 -0.000000519 18 6 -0.000000138 -0.000000428 -0.000000247 19 6 -0.000000103 -0.000000339 0.000000238 20 6 -0.000000221 -0.000000332 -0.000000238 21 6 -0.000000428 -0.000000537 -0.000000254 22 6 -0.000000643 -0.000000402 -0.000000165 23 6 -0.000000293 -0.000000248 -0.000000073 24 6 -0.000000073 -0.000000033 -0.000000201 25 6 0.000000023 -0.000000112 -0.000000156 26 6 0.000000283 0.000000220 0.000000069 27 6 0.000000448 0.000000438 0.000000215 28 6 0.000000480 0.000000638 0.000000325 29 6 0.000000539 0.000000523 0.000000147 30 6 0.000000374 0.000000292 0.000000077 31 6 0.000000225 0.000000171 -0.000000020 32 1 -0.000000555 0.000000460 0.000000884 33 1 -0.000000259 0.000000312 0.000000491 34 1 0.000000128 0.000000118 0.000000005 35 1 0.000000126 -0.000000244 -0.000000314 36 1 -0.000000305 -0.000000779 -0.000000641 37 1 -0.000000498 -0.000000740 -0.000000358 38 1 -0.000000616 -0.000000633 -0.000000183 39 1 0.000000099 0.000000100 0.000000067 40 1 0.000000152 0.000000019 -0.000000064 41 1 0.000000434 0.000000547 0.000000273 42 1 0.000000634 0.000000647 0.000000253 43 1 0.000000326 0.000000226 0.000000007 44 1 -0.000000264 -0.000000135 0.000000074 45 1 -0.000000353 -0.000000155 0.000000047 46 1 0.000000598 0.000000063 -0.000000317 47 1 0.000000597 -0.000000183 -0.000000599 48 1 0.000000627 0.000000035 -0.000000389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000884 RMS 0.000000371 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 0.000000057 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 65 Trust test= 0.00D+00 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00261 0.00266 0.00307 0.00369 0.00796 Eigenvalues --- 0.01006 0.01156 0.01420 0.01637 0.01690 Eigenvalues --- 0.01824 0.01938 0.02000 0.02123 0.02130 Eigenvalues --- 0.02176 0.02182 0.02212 0.02225 0.02232 Eigenvalues --- 0.02238 0.02246 0.02248 0.02264 0.02273 Eigenvalues --- 0.02278 0.02297 0.02302 0.02330 0.02348 Eigenvalues --- 0.02510 0.02599 0.02662 0.03227 0.03459 Eigenvalues --- 0.04368 0.04771 0.04965 0.05123 0.05482 Eigenvalues --- 0.05594 0.05687 0.05988 0.06538 0.06871 Eigenvalues --- 0.07314 0.08241 0.09153 0.09536 0.12734 Eigenvalues --- 0.15569 0.15846 0.15933 0.15997 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16010 0.16018 Eigenvalues --- 0.16032 0.16073 0.16887 0.17288 0.17558 Eigenvalues --- 0.19164 0.19765 0.21171 0.22032 0.22274 Eigenvalues --- 0.22791 0.23003 0.23449 0.23609 0.23719 Eigenvalues --- 0.24102 0.24654 0.24954 0.24993 0.25034 Eigenvalues --- 0.25158 0.25529 0.25865 0.26076 0.26969 Eigenvalues --- 0.28111 0.28908 0.29506 0.30415 0.31058 Eigenvalues --- 0.32716 0.33811 0.34321 0.34603 0.34727 Eigenvalues --- 0.34817 0.34970 0.35063 0.35167 0.35479 Eigenvalues --- 0.35533 0.35571 0.35596 0.35618 0.35673 Eigenvalues --- 0.35911 0.35971 0.36099 0.36260 0.37777 Eigenvalues --- 0.39386 0.39915 0.40537 0.42461 0.42799 Eigenvalues --- 0.43424 0.44176 0.46098 0.46322 0.46912 Eigenvalues --- 0.47157 0.47289 0.47407 0.47900 0.48210 Eigenvalues --- 0.48519 0.49118 0.50275 0.51919 0.52362 Eigenvalues --- 0.53118 0.53958 0.55657 0.59681 0.63115 Eigenvalues --- 0.66457 0.93524 1.30669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-7.38034493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60756894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 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1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96172 0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 -0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20805 -0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -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 0.000340 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.873985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972955 7.928195 6.664834 2 9 0 -2.016158 10.804523 2.820272 3 9 0 2.344722 9.414217 -0.075983 4 8 0 1.087819 8.427465 4.442850 5 7 0 1.127874 11.183912 5.098875 6 7 0 2.113237 10.903737 5.981239 7 7 0 2.743739 12.571441 4.596189 8 7 0 -0.486057 7.382810 6.488529 9 7 0 3.760052 4.253342 12.002151 10 6 0 3.054946 11.758992 5.639458 11 6 0 1.526735 12.177219 4.283532 12 6 0 -0.105708 10.428694 5.104396 13 6 0 -0.056829 9.192877 4.166630 14 6 0 -1.345893 8.330532 4.365786 15 6 0 -1.351035 7.105480 3.440796 16 6 0 -1.469457 7.876124 5.796973 17 6 0 -2.189805 7.236952 8.030570 18 6 0 -0.870087 7.019976 7.764926 19 6 0 2.981410 4.724927 11.288179 20 6 0 0.124257 6.439275 8.684713 21 6 0 -0.111608 6.383491 10.062082 22 6 0 0.818860 5.820891 10.917626 23 6 0 2.013447 5.308005 10.404199 24 6 0 2.264026 5.367392 9.031251 25 6 0 1.324913 5.929175 8.183011 26 6 0 0.055929 9.654896 2.717219 27 6 0 1.166437 9.314371 1.949498 28 6 0 1.262906 9.758372 0.642229 29 6 0 0.289378 10.541630 0.048760 30 6 0 -0.823598 10.889376 0.803620 31 6 0 -0.916903 10.443664 2.108420 32 1 0 3.998586 11.804251 6.164316 33 1 0 0.904338 12.576057 3.495495 34 1 0 0.953502 8.014721 5.316069 35 1 0 -2.208352 8.957945 4.130508 36 1 0 -2.739670 7.013046 8.931710 37 1 0 -1.023548 6.799205 10.475480 38 1 0 0.630502 5.783451 11.984220 39 1 0 3.191773 4.971279 8.635018 40 1 0 1.514504 5.971153 7.117725 41 1 0 1.950159 8.707144 2.381131 42 1 0 0.405455 10.868374 -0.977352 43 1 0 -1.620075 11.499991 0.395492 44 1 0 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6.317034 9.540368 5.003186 5.931301 18 C 2.541085 6.331341 8.806091 4.104950 5.332733 19 C 8.190892 11.560390 12.310118 8.009557 9.135730 20 C 3.986165 7.617639 9.514754 4.782756 6.031340 21 C 4.702628 8.695783 10.862745 6.098543 7.015254 22 C 6.074934 9.921746 11.666177 6.984933 7.919302 23 C 6.761098 10.196341 11.260770 6.791576 7.965989 24 C 6.291551 9.298313 9.966194 5.639232 7.112406 25 C 4.977210 7.980648 9.022002 4.504051 6.096145 26 C 5.266812 2.371879 3.619182 2.355671 3.026425 27 C 6.425764 3.620458 2.345400 2.647562 3.662683 28 C 7.587084 4.073152 1.343353 4.030717 4.681035 29 C 7.825938 3.614677 2.347564 4.941176 5.159386 30 C 6.909571 2.344417 3.603893 4.791504 4.726967 31 C 5.596056 1.358424 4.058273 3.678795 3.697554 32 H 7.992291 6.954081 6.883957 4.778985 3.124255 33 H 6.832330 3.481890 4.982709 4.259338 2.135149 34 H 4.152556 4.778167 5.741804 0.975147 3.181407 35 H 2.840390 2.272335 6.215564 3.353164 4.125903 36 H 2.455737 7.228309 10.618626 6.066310 6.858911 37 H 4.426718 8.696555 11.380550 6.595585 7.263757 38 H 6.773528 10.779328 12.710999 8.004512 8.764721 39 H 7.115395 9.744771 9.815230 5.826330 7.440484 40 H 4.916544 7.368524 8.018316 3.656568 5.603400 41 H 6.572209 4.508162 2.587091 2.252229 3.767847 42 H 8.857840 4.504469 2.586076 5.983498 6.127152 43 H 7.341162 2.553452 4.504704 5.757969 5.456459 44 H 4.192072 2.293612 6.120137 3.357229 2.075655 45 H 3.519897 3.815267 6.768396 2.735862 2.038678 46 H 4.202079 4.644703 5.474514 2.605862 5.162412 47 H 3.441670 4.395128 6.574604 3.930900 5.958362 48 H 4.593693 3.481193 4.884396 3.352528 5.268181 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405746 6.398001 0.000000 9 N 9.120917 11.183556 7.630402 0.000000 10 C 1.317228 1.358431 5.693030 9.864878 0.000000 11 C 2.201807 1.316914 5.647982 11.285062 2.085397 12 C 2.432743 3.601248 3.367180 10.032851 3.470694 13 C 3.305909 4.409353 2.975197 10.018132 4.293868 14 C 4.603982 5.896056 2.478615 10.050285 5.722234 15 C 5.734264 6.926675 3.180216 10.370858 6.775097 16 C 4.694261 6.421751 1.299493 8.886875 5.964200 17 C 6.013422 8.036890 2.302590 7.750882 7.326231 18 C 5.212040 7.342982 1.381418 6.859047 6.510128 19 C 8.191155 10.315377 6.490325 1.156906 9.021725 20 C 5.585359 7.821839 2.466975 5.385416 6.794254 21 C 6.483505 8.736115 3.729495 4.826090 7.647396 22 C 7.202683 9.446462 4.874351 3.504856 8.253494 23 C 7.133355 9.328655 5.087712 2.591600 8.087194 24 C 6.322691 8.473383 4.253270 3.507912 7.278898 25 C 5.496865 7.681019 2.874707 4.829508 6.591619 26 C 4.055361 4.388745 4.436091 11.362538 4.686236 27 C 4.435926 4.483453 5.202352 11.549748 4.812321 28 C 5.526296 5.073462 6.548388 12.868136 5.673286 29 C 6.217064 5.551857 7.214573 13.945311 6.355016 30 C 5.952558 5.471637 6.687909 13.800503 6.259765 31 C 4.938841 4.910879 5.360952 12.572983 5.474843 32 H 2.097375 2.149941 6.306051 9.547431 1.080732 33 H 3.230637 2.143582 6.153151 12.238704 3.144724 34 H 3.183370 4.948420 1.961200 8.168744 4.305834 35 H 5.087971 6.147960 3.317772 10.941567 6.150211 36 H 6.884292 8.930861 3.344343 7.699997 8.181717 37 H 6.847249 9.059648 4.065129 5.629828 8.038701 38 H 8.028176 10.253076 5.831575 3.483624 9.046602 39 H 6.587855 8.618314 4.893806 3.489406 7.420589 40 H 5.097103 7.171677 2.528024 5.643667 6.169060 41 H 4.220473 4.524272 4.955778 10.755282 4.599024 42 H 7.165177 6.279520 8.287541 14.949230 7.182978 43 H 6.744902 6.151157 7.440583 14.702864 7.030084 44 H 3.259608 3.965359 4.086848 10.966446 4.120351 45 H 2.507168 4.178443 2.754717 9.210424 3.736047 46 H 5.621557 6.933396 3.006153 9.654352 6.640436 47 H 6.627314 7.918414 3.469824 10.538775 7.732028 48 H 6.095224 6.952792 4.188055 11.338051 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380479 1.552108 0.000000 14 C 4.801641 2.546741 1.563646 0.000000 15 C 5.891884 3.919458 2.561060 1.535051 0.000000 16 C 5.455922 2.975749 2.527325 1.506669 2.481831 17 C 7.229053 4.805536 4.827553 3.916471 4.667637 18 C 6.667984 4.391134 4.281428 3.673976 4.351634 19 C 10.330432 8.961162 8.939236 8.924431 9.274617 20 C 7.366230 5.365353 5.294166 4.938757 5.488076 21 C 8.345244 6.398621 6.530851 6.145097 6.774871 22 C 9.214944 7.475314 7.596912 7.342415 7.890601 23 C 9.213336 7.668128 7.634497 7.542100 7.939750 24 C 8.334157 6.830272 6.609481 6.601385 6.880610 25 C 7.367817 5.636508 5.356518 5.241272 5.570726 26 C 3.313416 2.514659 1.525440 2.537088 3.000438 27 C 3.711256 3.579588 2.535116 3.621904 3.666174 28 C 4.379442 4.715227 3.805638 4.765441 4.658594 29 C 4.705262 5.072307 4.346935 5.118572 5.099411 30 C 4.392310 4.384549 3.843940 4.416956 4.642279 31 C 3.702390 3.103890 2.557425 3.121708 3.620382 32 H 3.128339 4.456548 5.220768 6.623058 7.623283 33 H 1.080487 2.867041 3.580526 4.883178 5.917508 34 H 4.326791 2.644617 1.931329 2.507986 3.107130 35 H 4.933357 2.744571 2.164613 1.092171 2.154604 36 H 8.153310 5.766519 5.886875 4.952379 5.664538 37 H 8.588784 6.547074 6.816584 6.306920 7.048960 38 H 10.049084 8.333802 8.556361 8.272502 8.869291 39 H 8.580988 7.288488 6.952827 7.078230 7.223009 40 H 6.822613 5.152500 4.643011 4.617543 4.797688 41 H 3.979929 3.821845 2.729825 3.865831 3.819175 42 H 5.535995 6.119009 5.429691 6.169034 6.063387 43 H 5.047564 5.061103 4.689136 5.087620 5.353315 44 H 2.737440 1.090178 2.183709 2.824585 4.234389 45 H 3.301974 1.089541 2.177438 2.730616 4.176338 46 H 6.050606 4.215425 2.777054 2.167137 1.091028 47 H 6.849799 4.714548 3.512396 2.173208 1.092111 48 H 5.885027 4.246417 2.832500 2.175841 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607855 5.702157 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718354 3.028917 2.501466 3.717648 1.398531 22 C 5.973396 4.403678 3.772249 2.452564 2.418837 23 C 6.320790 5.198296 4.267480 1.434696 2.793823 24 C 5.540143 4.932872 3.762616 2.453798 2.418188 25 C 4.158400 3.753233 2.486498 3.719713 1.397671 26 C 3.869847 6.254716 5.768852 10.311372 6.779076 27 C 4.880528 7.249790 6.575019 10.562579 7.396988 28 C 6.130256 8.536179 7.923464 11.900633 8.774649 29 C 6.575741 8.987577 8.560702 12.938532 9.562231 30 C 5.867742 8.211914 7.964559 12.743802 9.100190 31 C 4.528024 6.853841 6.612102 11.496468 7.769606 32 H 6.742745 7.914500 7.011078 8.798036 7.081369 33 H 5.746396 7.658111 7.228185 11.255238 8.074441 34 H 2.474107 4.225378 3.211214 7.113455 3.810175 35 H 2.119766 4.262938 4.330781 9.802261 5.703117 36 H 3.490691 1.079139 2.203809 6.596908 2.931263 37 H 4.821517 2.743969 2.723857 4.582881 2.157280 38 H 6.860840 5.069333 4.645772 2.670528 3.401931 39 H 6.182208 5.870265 4.631731 2.672864 3.401049 40 H 3.778534 4.019631 2.684245 4.593210 2.146479 41 H 4.904319 7.156600 6.307581 9.811067 6.943507 42 H 7.639393 10.053122 9.636628 13.957820 10.632567 43 H 6.506235 8.763134 8.656880 13.628125 9.867356 44 H 3.400096 5.170494 5.022259 9.879288 6.135987 45 H 2.558894 3.943998 3.543078 8.124848 4.482535 46 H 2.770012 4.799531 4.202648 8.595177 5.103891 47 H 2.686097 4.466767 4.388916 9.434101 5.580483 48 H 3.436651 5.700036 5.408253 10.257273 6.537452 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781852 2.419209 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384573 0.000000 26 C 8.042212 9.084511 9.045275 7.945149 6.735444 27 C 8.719947 9.630811 9.394166 8.181355 7.095164 28 C 10.100135 11.012933 10.754773 9.521483 8.457540 29 C 10.849771 11.861617 11.730233 10.552588 9.408141 30 C 10.321291 11.431549 11.461747 10.378807 9.147410 31 C 8.966284 10.098763 10.187340 9.154913 7.893479 32 H 7.840339 8.276787 8.007409 7.256801 6.763148 33 H 9.082956 10.036314 10.088850 9.190114 8.144368 34 H 5.130303 6.017346 5.859937 4.746409 3.564661 35 H 6.797626 8.066603 8.396717 7.543972 6.170915 36 H 2.929299 4.245966 5.259992 5.268307 4.272724 37 H 1.084137 2.132383 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285364 9.081962 8.713655 7.448258 6.462960 42 H 11.926887 12.928205 12.768831 11.570965 10.447648 43 H 11.040698 12.203109 12.317362 11.281460 10.017605 44 H 7.090771 8.244627 8.557830 7.787005 6.556618 45 H 5.413448 6.511725 6.812640 6.099610 4.913804 46 H 6.457843 7.445117 7.323685 6.167817 4.937684 47 H 6.776708 7.932020 8.084713 7.119861 5.808028 48 H 7.837834 8.941698 8.944280 7.835641 6.553125 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426562 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660986 5.655551 6.493305 7.263089 7.268254 33 H 3.139856 3.619032 4.026046 4.049327 3.616192 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758640 4.033986 4.985820 5.040573 4.088540 36 H 7.308533 8.324966 9.605880 10.026607 9.206689 37 H 8.337318 9.155024 10.520331 11.155538 10.503065 38 H 10.059599 10.651303 12.034977 12.853475 12.377023 39 H 8.172523 8.225607 9.514277 10.638446 10.605559 40 H 5.921305 6.165130 7.505889 8.506495 8.338079 41 H 2.144597 1.081320 2.145035 3.400513 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726115 3.969146 4.899071 4.952532 4.021214 45 H 3.460110 4.490122 5.708640 6.124917 5.416832 46 H 3.319195 3.651093 4.734068 5.440764 5.224084 47 H 4.011039 4.727885 5.640797 5.965558 5.414585 48 H 2.674019 3.196311 3.933212 4.245556 3.861640 31 32 33 34 35 31 C 0.000000 32 H 6.516405 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437025 4.934835 4.911485 0.000000 35 H 2.822063 7.124880 4.814854 3.506073 0.000000 36 H 7.851682 8.718843 8.589431 5.264574 5.207348 37 H 9.126947 8.298100 9.263313 5.657361 6.806070 38 H 11.029210 9.025813 10.875335 7.038972 8.934052 39 H 9.456464 7.310596 9.459371 5.028700 8.083655 40 H 7.142005 6.411293 7.557619 2.781521 5.630634 41 H 3.363023 5.301001 4.159812 3.175947 4.518455 42 H 3.383933 8.049216 4.813671 6.931872 6.047476 43 H 2.131760 8.058614 4.140120 6.556103 4.556140 44 H 2.785534 5.155755 2.705632 3.635896 2.578558 45 H 4.092605 4.583713 3.796960 2.550772 3.021584 46 H 4.245157 7.382235 6.227229 2.679922 3.059485 47 H 4.435594 8.574521 6.848995 3.916094 2.519367 48 H 3.077749 7.890656 5.746814 3.777910 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318195 0.000000 38 H 4.710390 2.458441 0.000000 39 H 6.280037 4.949500 4.293819 0.000000 40 H 4.740683 4.289743 4.949693 2.472885 0.000000 41 H 8.232531 8.831855 10.124662 7.389817 5.487328 42 H 11.088052 12.237956 13.925137 11.616237 9.525914 43 H 9.708408 11.138196 13.116498 11.561477 9.251057 44 H 6.066354 7.098795 9.049609 8.302098 6.116736 45 H 4.852535 5.510620 7.327857 6.672120 4.604469 46 H 5.807936 6.890392 8.470666 6.393415 4.055700 47 H 5.354469 6.961429 8.862502 7.537796 5.147914 48 H 6.693414 8.112300 9.930213 8.103200 5.716277 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458661 5.951101 4.496243 0.000000 45 H 4.572986 7.182441 6.060076 1.771719 0.000000 46 H 3.492023 6.395887 6.057926 4.764044 4.401445 47 H 4.896173 6.880265 5.993623 4.925801 4.822360 48 H 3.557678 5.141862 4.557514 4.424709 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5213866054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000033 -0.000016 0.000022 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2074 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2739. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3304 3031. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000084 -0.000000645 -0.000000666 2 9 -0.000000031 -0.000000056 -0.000000044 3 9 0.000000496 0.000000915 0.000000570 4 8 -0.000000234 0.000000479 0.000000028 5 7 -0.000000051 -0.000000434 0.000000555 6 7 -0.000000790 0.000000212 0.000000129 7 7 -0.000000647 0.000000518 0.000000860 8 7 0.000000337 -0.000000429 0.000000031 9 7 -0.000000264 -0.000000232 0.000000208 10 6 -0.000000390 0.000000396 0.000000786 11 6 -0.000000037 0.000000734 0.000000406 12 6 -0.000000362 0.000000318 0.000000430 13 6 0.000000646 -0.000000179 -0.000000093 14 6 -0.000000059 -0.000000271 -0.000000341 15 6 0.000000808 -0.000000119 -0.000000494 16 6 -0.000000319 0.000000044 -0.000000470 17 6 -0.000000147 -0.000000666 -0.000000373 18 6 -0.000000217 -0.000000351 -0.000000517 19 6 -0.000000427 -0.000000118 -0.000000059 20 6 -0.000000150 -0.000000412 -0.000000108 21 6 -0.000000397 -0.000000449 -0.000000367 22 6 -0.000000355 -0.000000528 -0.000000084 23 6 -0.000000350 -0.000000221 -0.000000119 24 6 0.000000094 -0.000000187 0.000000084 25 6 -0.000000304 -0.000000068 -0.000000094 26 6 0.000000226 0.000000202 0.000000040 27 6 0.000000161 0.000000617 0.000000257 28 6 0.000000974 0.000000510 -0.000000101 29 6 0.000000406 0.000000507 0.000000428 30 6 0.000000290 0.000000340 -0.000000022 31 6 0.000000421 0.000000051 0.000000011 32 1 -0.000000610 0.000000427 0.000000888 33 1 -0.000000351 0.000000118 0.000000485 34 1 -0.000000023 0.000000094 0.000000067 35 1 0.000000239 -0.000000293 -0.000000377 36 1 -0.000000268 -0.000000805 -0.000000614 37 1 -0.000000509 -0.000000642 -0.000000485 38 1 -0.000000522 -0.000000615 -0.000000281 39 1 -0.000000036 0.000000098 0.000000140 40 1 0.000000040 0.000000027 -0.000000115 41 1 0.000000481 0.000000476 0.000000267 42 1 0.000000672 0.000000649 0.000000190 43 1 0.000000393 0.000000211 -0.000000021 44 1 -0.000000216 -0.000000128 0.000000081 45 1 -0.000000281 -0.000000137 0.000000063 46 1 0.000000485 0.000000062 -0.000000341 47 1 0.000000492 -0.000000177 -0.000000567 48 1 0.000000599 0.000000161 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000974 RMS 0.000000400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000576 RMS 0.000000091 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 66 DE= 5.18D-11 DEPred=-3.87D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00283 0.00311 0.00399 0.00791 Eigenvalues --- 0.01006 0.01153 0.01419 0.01636 0.01671 Eigenvalues --- 0.01824 0.01939 0.02000 0.02123 0.02130 Eigenvalues --- 0.02177 0.02183 0.02212 0.02225 0.02232 Eigenvalues --- 0.02238 0.02246 0.02249 0.02264 0.02274 Eigenvalues --- 0.02281 0.02296 0.02302 0.02331 0.02352 Eigenvalues --- 0.02510 0.02595 0.02651 0.03227 0.03460 Eigenvalues --- 0.04354 0.04778 0.04975 0.05126 0.05483 Eigenvalues --- 0.05594 0.05684 0.05988 0.06548 0.06852 Eigenvalues --- 0.07299 0.08241 0.09154 0.09515 0.12721 Eigenvalues --- 0.15534 0.15857 0.15932 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16011 0.16015 Eigenvalues --- 0.16031 0.16069 0.16913 0.17353 0.17565 Eigenvalues --- 0.19173 0.19706 0.21166 0.22031 0.22278 Eigenvalues --- 0.22772 0.23006 0.23464 0.23608 0.23693 Eigenvalues --- 0.24085 0.24654 0.24948 0.24993 0.25027 Eigenvalues --- 0.25158 0.25526 0.25864 0.26094 0.26914 Eigenvalues --- 0.28085 0.28908 0.29503 0.30411 0.31057 Eigenvalues --- 0.32689 0.33758 0.34301 0.34603 0.34728 Eigenvalues --- 0.34819 0.34970 0.35055 0.35145 0.35479 Eigenvalues --- 0.35533 0.35570 0.35596 0.35619 0.35674 Eigenvalues --- 0.35914 0.35968 0.36099 0.36244 0.37751 Eigenvalues --- 0.39387 0.39893 0.40488 0.42450 0.42796 Eigenvalues --- 0.43419 0.44124 0.46098 0.46314 0.46907 Eigenvalues --- 0.47157 0.47290 0.47407 0.47875 0.48210 Eigenvalues --- 0.48527 0.49124 0.50249 0.51914 0.52369 Eigenvalues --- 0.53113 0.53964 0.55638 0.59665 0.63102 Eigenvalues --- 0.66423 0.93807 1.30734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-8.83026104D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.34816160D-03 Quartic linear search produced a step of -0.81077. Iteration 1 RMS(Cart)= 0.00004282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 0.00000 -0.00000 0.00000 -0.00000 2.78499 R32 2.71118 0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 -0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 0.00000 0.00000 -0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 0.00000 -0.00000 1.96173 A9 2.00845 -0.00000 -0.00000 0.00000 -0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 0.00000 -0.00000 1.92950 A13 2.14562 -0.00000 -0.00000 0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 -0.00000 0.00000 2.20805 A15 1.96770 0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 -0.00000 -0.00000 0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 -0.00000 0.00000 0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 -0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 -0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 -0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91267 0.00000 -0.00000 0.00000 -0.00000 1.91267 A26 1.92729 0.00000 -0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 -0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 0.00000 -0.00000 1.93363 A29 1.88257 0.00000 -0.00000 0.00000 0.00000 1.88258 A30 1.90861 0.00000 0.00000 -0.00000 0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 -0.00000 0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 -0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 -0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 -0.00000 0.00000 1.88901 A39 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0.00000 -0.00000 2.09373 A58 2.09652 0.00000 -0.00000 -0.00000 -0.00000 2.09651 A59 2.09294 0.00000 0.00000 -0.00000 0.00000 2.09294 A60 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A61 2.09133 -0.00000 -0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10695 0.00000 -0.00000 0.00000 -0.00000 2.10695 A64 2.08219 -0.00000 -0.00000 0.00000 -0.00000 2.08219 A65 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A66 2.10458 0.00000 0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 -0.00000 -0.00000 0.00000 0.00000 2.13567 A68 2.04279 0.00000 -0.00000 -0.00000 -0.00000 2.04279 A69 2.09205 0.00000 0.00000 -0.00000 0.00000 2.09205 A70 2.08900 -0.00000 -0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 -0.00000 -0.00000 0.00000 -0.00000 2.10213 A72 2.07026 0.00000 0.00000 -0.00000 0.00000 2.07026 A73 2.07425 0.00000 0.00000 -0.00000 0.00000 2.07425 A74 2.13868 -0.00000 -0.00000 0.00000 -0.00000 2.13868 A75 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06294 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0.00360 D101 -3.12467 0.00000 0.00000 -0.00000 0.00000 -3.12467 D102 0.01280 0.00000 0.00000 -0.00000 0.00000 0.01280 D103 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 D104 3.13660 0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 -0.00000 -0.00000 0.00000 0.00000 -0.01440 D106 3.12376 -0.00000 -0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 -0.00000 0.00000 -3.13786 D108 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D109 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 -0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 -0.00000 -0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D118 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 -0.00000 0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 -0.00000 0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 -0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.028213D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972945 7.928205 6.664835 2 9 0 -2.016160 10.804513 2.820272 3 9 0 2.344734 9.414236 -0.075978 4 8 0 1.087826 8.427469 4.442851 5 7 0 1.127863 11.183922 5.098870 6 7 0 2.113236 10.903755 5.981224 7 7 0 2.743697 12.571490 4.596193 8 7 0 -0.486052 7.382799 6.488525 9 7 0 3.760034 4.253310 12.002153 10 6 0 3.054926 11.759032 5.639449 11 6 0 1.526699 12.177249 4.283538 12 6 0 -0.105711 10.428691 5.104398 13 6 0 -0.056824 9.192875 4.166630 14 6 0 -1.345883 8.330521 4.365781 15 6 0 -1.351011 7.105468 3.440796 16 6 0 -1.469450 7.876119 5.796970 17 6 0 -2.189796 7.236961 8.030572 18 6 0 -0.870082 7.019975 7.764924 19 6 0 2.981396 4.724900 11.288180 20 6 0 0.124259 6.439268 8.684712 21 6 0 -0.111576 6.383553 10.062089 22 6 0 0.818887 5.820946 10.917634 23 6 0 2.013438 5.307985 10.404200 24 6 0 2.263988 5.367304 9.031243 25 6 0 1.324880 5.929093 8.183002 26 6 0 0.055934 9.654897 2.717220 27 6 0 1.166445 9.314380 1.949501 28 6 0 1.262915 9.758384 0.642233 29 6 0 0.289384 10.541637 0.048764 30 6 0 -0.823596 10.889375 0.803621 31 6 0 -0.916901 10.443661 2.108421 32 1 0 3.998569 11.804303 6.164302 33 1 0 0.904289 12.576083 3.495510 34 1 0 0.953508 8.014718 5.316068 35 1 0 -2.208346 8.957927 4.130497 36 1 0 -2.739660 7.013060 8.931714 37 1 0 -1.023487 6.799329 10.475490 38 1 0 0.630554 5.783560 11.984234 39 1 0 3.191708 4.971132 8.635005 40 1 0 1.514446 5.971021 7.117709 41 1 0 1.950170 8.707156 2.381134 42 1 0 0.405461 10.868383 -0.977348 43 1 0 -1.620076 11.499987 0.395493 44 1 0 -0.926499 11.086837 4.818673 45 1 0 -0.258423 10.105045 6.133491 46 1 0 -0.459432 6.501160 3.614699 47 1 0 -2.233420 6.489519 3.626985 48 1 0 -1.363276 7.411819 2.393483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895840 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655786 4.232946 4.793052 0.000000 5 N 5.465214 3.901390 5.602822 2.833725 0.000000 6 N 5.932155 5.201286 6.241951 3.090315 1.352036 7 N 7.649795 5.378879 5.653017 4.465236 2.188366 8 N 2.552095 5.244563 7.431876 2.784459 4.357109 9 N 9.344775 12.672396 13.210582 9.039211 10.130006 10 C 7.215392 5.880032 6.218404 4.049771 2.082438 11 C 6.631119 4.071535 5.225782 3.778735 1.345561 12 C 4.111985 3.001381 5.819802 2.422203 1.446413 13 C 4.042794 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993076 5.875740 2.436859 3.846913 15 C 3.701621 3.809253 5.599700 2.949530 5.052506 16 C 1.736779 4.211308 7.169750 2.945723 4.263208 17 C 1.719412 6.317025 9.540369 5.003185 5.931293 18 C 2.541085 6.331336 8.806093 4.104950 5.332738 19 C 8.190889 11.560395 12.310130 8.009566 9.135760 20 C 3.986164 7.617638 9.514758 4.782759 6.031353 21 C 4.702629 8.695760 10.862729 6.098523 7.015218 22 C 6.074934 9.921728 11.666166 6.984919 7.919279 23 C 6.761096 10.196344 11.260780 6.791584 7.966015 24 C 6.291547 9.298337 9.966226 5.639264 7.112481 25 C 4.977205 7.980673 9.022032 4.504087 6.096221 26 C 5.266805 2.371879 3.619182 2.355671 3.026419 27 C 6.425761 3.620458 2.345400 2.647563 3.662677 28 C 7.587081 4.073153 1.343353 4.030718 4.681027 29 C 7.825932 3.614677 2.347564 4.941176 5.159375 30 C 6.909563 2.344417 3.603893 4.791504 4.726956 31 C 5.596047 1.358424 4.058273 3.678795 3.697545 32 H 7.992288 6.954069 6.883944 4.778998 3.124255 33 H 6.832301 3.481871 4.982738 4.259359 2.135149 34 H 4.152552 4.778167 5.741804 0.975147 3.181419 35 H 2.840389 2.272334 6.215559 3.353163 4.125905 36 H 2.455739 7.228298 10.618627 6.066308 6.858901 37 H 4.426719 8.696509 11.380515 6.595545 7.263677 38 H 6.773530 10.779298 12.710977 8.004486 8.764671 39 H 7.115391 9.744811 9.815282 5.826382 7.440595 40 H 4.916537 7.368568 8.018369 3.656639 5.603525 41 H 6.572208 4.508162 2.587091 2.252230 3.767844 42 H 8.857835 4.504469 2.586076 5.983498 6.127141 43 H 7.341153 2.553453 4.504704 5.757969 5.456448 44 H 4.192041 2.293615 6.120144 3.357229 2.075655 45 H 3.519884 3.815273 6.768393 2.735856 2.038678 46 H 4.202087 4.644713 5.474528 2.605861 5.162415 47 H 3.441692 4.395129 6.574603 3.930899 5.958363 48 H 4.593706 3.481204 4.884388 3.352515 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405767 6.398024 0.000000 9 N 9.120962 11.183618 7.630402 0.000000 10 C 1.317228 1.358431 5.693055 9.864941 0.000000 11 C 2.201806 1.316914 5.647998 11.285106 2.085396 12 C 2.432743 3.601248 3.367183 10.032863 3.470694 13 C 3.305907 4.409362 2.975199 10.018140 4.293873 14 C 4.603987 5.896064 2.478614 10.050285 5.722241 15 C 5.734263 6.926685 3.180208 10.370845 6.775103 16 C 4.694270 6.421758 1.299494 8.886875 5.964211 17 C 6.013426 8.036884 2.302590 7.750878 7.326234 18 C 5.212056 7.342995 1.381418 6.859046 6.510146 19 C 8.191198 10.315433 6.490325 1.156906 9.021784 20 C 5.585384 7.821866 2.466975 5.385415 6.794286 21 C 6.483476 8.736084 3.729488 4.826090 7.647369 22 C 7.202668 9.446446 4.874346 3.504855 8.253482 23 C 7.133394 9.328704 5.087712 2.591600 8.087247 24 C 6.322787 8.473493 4.253275 3.507912 7.279014 25 C 5.496962 7.681124 2.874715 4.829508 6.591731 26 C 4.055350 4.388750 4.436093 11.362548 4.686232 27 C 4.435912 4.483466 5.202355 11.549760 4.812318 28 C 5.526278 5.073468 6.548391 12.868148 5.673277 29 C 6.217046 5.551853 7.214575 13.945322 6.355001 30 C 5.952543 5.471626 6.687910 13.800512 6.259750 31 C 4.938829 4.910870 5.360953 12.572991 5.474832 32 H 2.097375 2.149941 6.306080 9.547507 1.080732 33 H 3.230636 2.143582 6.153161 12.238742 3.144724 34 H 3.183385 4.948451 1.961201 8.168753 4.305860 35 H 5.087977 6.147962 3.317774 10.941570 6.150216 36 H 6.884294 8.930851 3.344343 7.699990 8.181717 37 H 6.847173 9.059561 4.065115 5.629830 8.038620 38 H 8.028130 10.253025 5.831568 3.483623 9.046554 39 H 6.587994 8.618477 4.893815 3.489406 7.420758 40 H 5.097255 7.171840 2.528039 5.643668 6.169231 41 H 4.220461 4.524295 4.955781 10.755295 4.599028 42 H 7.165157 6.279513 8.287542 14.949241 7.182961 43 H 6.744888 6.151139 7.440584 14.702873 7.030066 44 H 3.259607 3.965354 4.086844 10.966452 4.120349 45 H 2.507168 4.178440 2.754721 9.210429 3.736046 46 H 5.621558 6.933417 3.006140 9.654332 6.640448 47 H 6.627318 7.918423 3.469821 10.538765 7.732037 48 H 6.095214 6.952795 4.188046 11.338035 6.996790 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380488 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891892 3.919459 2.561059 1.535051 0.000000 16 C 5.455923 2.975745 2.527324 1.506669 2.481832 17 C 7.229041 4.805522 4.827548 3.916472 4.667644 18 C 6.667990 4.391128 4.281426 3.673975 4.351631 19 C 10.330472 8.961173 8.939243 8.924431 9.274605 20 C 7.366247 5.365354 5.294167 4.938757 5.488069 21 C 8.345208 6.398583 6.530829 6.145089 6.774871 22 C 9.214923 7.475286 7.596896 7.342409 7.890599 23 C 9.213371 7.668136 7.634503 7.542099 7.939739 24 C 8.334245 6.830316 6.609510 6.601391 6.880591 25 C 7.367903 5.636556 5.356549 5.241279 5.570706 26 C 3.313422 2.514659 1.525440 2.537088 3.000441 27 C 3.711270 3.579588 2.535115 3.621903 3.666175 28 C 4.379451 4.715227 3.805638 4.765441 4.658597 29 C 4.705262 5.072307 4.346934 5.118571 5.099415 30 C 4.392303 4.384549 3.843940 4.416956 4.642285 31 C 3.702384 3.103891 2.557425 3.121708 3.620388 32 H 3.128339 4.456548 5.220772 6.623066 7.623289 33 H 1.080487 2.867040 3.580535 4.883179 5.917516 34 H 4.326815 2.644620 1.931329 2.507982 3.107118 35 H 4.933357 2.744577 2.164614 1.092171 2.154604 36 H 8.153295 5.766504 5.886870 4.952380 5.664545 37 H 8.588698 6.547000 6.816540 6.306903 7.048966 38 H 10.049032 8.333754 8.556334 8.272493 8.869294 39 H 8.581121 7.288559 6.952873 7.078241 7.222983 40 H 6.822752 5.152587 4.643070 4.617557 4.797656 41 H 3.979952 3.821845 2.729824 3.865831 3.819173 42 H 5.535994 6.119009 5.429691 6.169034 6.063391 43 H 5.047551 5.061103 4.689136 5.087621 5.353323 44 H 2.737435 1.090178 2.183709 2.824582 4.234389 45 H 3.301972 1.089541 2.177438 2.730622 4.176340 46 H 6.050624 4.215427 2.777058 2.167137 1.091028 47 H 6.849805 4.714549 3.512396 2.173207 1.092111 48 H 5.885030 4.246415 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028922 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198292 4.267478 1.434696 2.793822 24 C 5.540147 4.932865 3.762616 2.453798 2.418187 25 C 4.158405 3.753226 2.486497 3.719713 1.397670 26 C 3.869846 6.254712 5.768851 10.311380 6.779078 27 C 4.880528 7.249790 6.575020 10.562590 7.396992 28 C 6.130257 8.536178 7.923465 11.900644 8.774653 29 C 6.575740 8.987573 8.560701 12.938541 9.562233 30 C 5.867740 8.211909 7.964557 12.743810 9.100191 31 C 4.528021 6.853835 6.612099 11.496475 7.769606 32 H 6.742758 7.914508 7.011102 8.798108 7.081408 33 H 5.746391 7.658092 7.228183 11.255273 8.074451 34 H 2.474106 4.225376 3.211214 7.113464 3.810179 35 H 2.119766 4.262940 4.330782 9.802264 5.703119 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821505 2.743980 2.723854 4.582883 2.157278 38 H 6.860835 5.069339 4.645772 2.670527 3.401931 39 H 6.182215 5.870256 4.631731 2.672863 3.401049 40 H 3.778542 4.019618 2.684243 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811078 6.943512 42 H 7.639392 10.053119 9.636627 13.957830 10.632570 43 H 6.506232 8.763127 8.656877 13.628132 9.867357 44 H 3.400084 5.170470 5.022245 9.879292 6.135980 45 H 2.558894 3.943986 3.543072 8.124852 4.482532 46 H 2.770010 4.799531 4.202639 8.595157 5.103877 47 H 2.686102 4.466783 4.388920 9.434093 5.580482 48 H 3.436651 5.700042 5.408250 10.257258 6.537444 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042192 9.084496 9.045282 7.945177 6.735474 27 C 8.719929 9.630799 9.394175 8.181386 7.095196 28 C 10.100118 11.012921 10.754781 9.521513 8.457570 29 C 10.849752 11.861603 11.730240 10.552617 9.408169 30 C 10.321270 11.431534 11.461753 10.378834 9.147437 31 C 8.966262 10.098747 10.187345 9.154940 7.893506 32 H 7.840316 8.276780 8.007472 7.256933 6.763272 33 H 9.082916 10.036289 10.088878 9.190191 8.144443 34 H 5.130285 6.017333 5.859944 4.746439 3.564696 35 H 6.797619 8.066599 8.396719 7.543981 6.170925 36 H 2.929310 4.245971 5.259985 5.268293 4.272709 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285348 9.081951 8.713664 7.448291 6.462994 42 H 11.926869 12.928191 12.768839 11.570993 10.447676 43 H 11.040677 12.203093 12.317367 11.281486 10.017630 44 H 7.090726 8.244592 8.557831 7.787041 6.556656 45 H 5.413404 6.511691 6.812642 6.099649 4.913849 46 H 6.457838 7.445109 7.323666 6.167787 4.937654 47 H 6.776726 7.932032 8.084706 7.119835 5.808000 48 H 7.837831 8.941692 8.944266 7.835620 6.553105 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660980 5.655545 6.493292 7.263071 7.268237 33 H 3.139868 3.619057 4.026069 4.049338 3.616190 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758637 4.033982 4.985816 5.040569 4.088535 36 H 7.308529 8.324965 9.605879 10.026603 9.206683 37 H 8.337276 9.154986 10.520294 11.155497 10.503022 38 H 10.059572 10.651279 12.034953 12.853449 12.376995 39 H 8.172570 8.225658 9.514327 10.638494 10.605604 40 H 5.921360 6.165187 7.505943 8.506545 8.338127 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726120 3.969152 4.899079 4.952539 4.021221 45 H 3.460110 4.490119 5.708639 6.124917 5.416835 46 H 3.319206 3.651105 4.734082 5.440779 5.224098 47 H 4.011039 4.727883 5.640796 5.965557 5.414584 48 H 2.674015 3.196302 3.933207 4.245557 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516393 0.000000 33 H 3.128574 4.158445 0.000000 34 H 4.437025 4.934861 4.911507 0.000000 35 H 2.822060 7.124887 4.814847 3.506072 0.000000 36 H 7.851676 8.718848 8.589407 5.264571 5.207350 37 H 9.126903 8.298021 9.263225 5.657324 6.806054 38 H 11.029181 9.025767 10.875281 7.038949 8.934044 39 H 9.456508 7.310787 9.459491 5.028747 8.083669 40 H 7.142054 6.411476 7.557742 2.781593 5.630650 41 H 3.363022 5.301002 4.159843 3.175947 4.518452 42 H 3.383933 8.049195 4.813681 6.931871 6.047471 43 H 2.131760 8.058594 4.140109 6.556103 4.556137 44 H 2.785540 5.155752 2.705624 3.635896 2.578560 45 H 4.092608 4.583712 3.796956 2.550769 3.021599 46 H 4.245169 7.382247 6.227249 2.679909 3.059485 47 H 4.435594 8.574532 6.848997 3.916087 2.519363 48 H 3.077755 7.890651 5.746819 3.777893 2.474229 36 37 38 39 40 36 H 0.000000 37 H 2.318227 0.000000 38 H 4.710402 2.458444 0.000000 39 H 6.280018 4.949500 4.293819 0.000000 40 H 4.740662 4.289742 4.949694 2.472887 0.000000 41 H 8.232531 8.831820 10.124640 7.389871 5.487389 42 H 11.088049 12.237916 13.925110 11.616285 9.525962 43 H 9.708402 11.138153 13.116470 11.561521 9.251102 44 H 6.066327 7.098712 9.049554 8.302160 6.116809 45 H 4.852521 5.510539 7.327804 6.672184 4.604552 46 H 5.807937 6.890393 8.470664 6.393378 4.055654 47 H 5.354486 6.961461 8.862524 7.537757 5.147863 48 H 6.693423 8.112301 9.930211 8.103174 5.716248 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458666 5.951109 4.496250 0.000000 45 H 4.572981 7.182441 6.060081 1.771719 0.000000 46 H 3.492031 6.395902 6.057941 4.764046 4.401443 47 H 4.896170 6.880263 5.993623 4.925798 4.822365 48 H 3.557664 5.141864 4.557524 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5206250837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= -0.000001 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000026 0.000013 -0.000018 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3141 1663. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 3.81D-15 for 1334 711. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000020 -0.000000681 -0.000000564 2 9 0.000000073 -0.000000081 -0.000000098 3 9 0.000000683 0.000000846 0.000000408 4 8 0.000000134 0.000000186 0.000000137 5 7 -0.000000388 0.000000192 0.000000535 6 7 -0.000000499 0.000000305 0.000000409 7 7 -0.000000400 0.000000458 0.000000725 8 7 0.000000087 -0.000000216 -0.000000355 9 7 -0.000000348 -0.000000160 0.000000122 10 6 -0.000000447 0.000000304 0.000000819 11 6 -0.000000354 0.000000166 0.000000495 12 6 -0.000000143 -0.000000013 0.000000103 13 6 0.000000147 0.000000065 -0.000000014 14 6 0.000000213 -0.000000110 -0.000000256 15 6 0.000000496 -0.000000080 -0.000000399 16 6 -0.000000111 -0.000000308 -0.000000413 17 6 -0.000000248 -0.000000519 -0.000000491 18 6 -0.000000221 -0.000000464 -0.000000231 19 6 -0.000000480 -0.000000118 -0.000000111 20 6 -0.000000163 -0.000000341 -0.000000192 21 6 -0.000000441 -0.000000663 -0.000000261 22 6 -0.000000349 -0.000000530 -0.000000236 23 6 -0.000000254 -0.000000264 -0.000000019 24 6 -0.000000060 -0.000000074 0.000000116 25 6 0.000000039 -0.000000008 -0.000000094 26 6 0.000000236 0.000000238 0.000000048 27 6 0.000000376 0.000000476 0.000000209 28 6 0.000000609 0.000000584 0.000000239 29 6 0.000000514 0.000000538 0.000000204 30 6 0.000000363 0.000000306 0.000000038 31 6 0.000000259 0.000000120 0.000000044 32 1 -0.000000571 0.000000468 0.000000881 33 1 -0.000000292 0.000000284 0.000000473 34 1 0.000000122 0.000000153 0.000000028 35 1 0.000000180 -0.000000205 -0.000000325 36 1 -0.000000280 -0.000000771 -0.000000611 37 1 -0.000000545 -0.000000734 -0.000000403 38 1 -0.000000609 -0.000000647 -0.000000264 39 1 0.000000026 0.000000157 0.000000093 40 1 0.000000120 0.000000042 -0.000000103 41 1 0.000000441 0.000000538 0.000000263 42 1 0.000000646 0.000000650 0.000000236 43 1 0.000000342 0.000000227 0.000000002 44 1 -0.000000258 -0.000000100 0.000000047 45 1 -0.000000358 -0.000000176 0.000000048 46 1 0.000000554 0.000000085 -0.000000350 47 1 0.000000566 -0.000000195 -0.000000575 48 1 0.000000613 0.000000068 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000881 RMS 0.000000372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000078 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 67 DE= -4.09D-11 DEPred=-3.03D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00063 0.00277 0.00347 0.00369 0.00793 Eigenvalues --- 0.01005 0.01156 0.01400 0.01640 0.01683 Eigenvalues --- 0.01825 0.01939 0.02005 0.02124 0.02132 Eigenvalues --- 0.02176 0.02180 0.02211 0.02227 0.02233 Eigenvalues --- 0.02237 0.02246 0.02248 0.02264 0.02270 Eigenvalues --- 0.02278 0.02296 0.02302 0.02329 0.02353 Eigenvalues --- 0.02510 0.02596 0.02643 0.03229 0.03462 Eigenvalues --- 0.04367 0.04762 0.05124 0.05173 0.05489 Eigenvalues --- 0.05611 0.05737 0.05979 0.06601 0.06893 Eigenvalues --- 0.07327 0.08246 0.09135 0.09543 0.12756 Eigenvalues --- 0.15659 0.15857 0.15925 0.15998 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16022 Eigenvalues --- 0.16038 0.16084 0.16892 0.17539 0.17573 Eigenvalues --- 0.19143 0.19949 0.21160 0.22038 0.22273 Eigenvalues --- 0.22737 0.23006 0.23474 0.23597 0.23837 Eigenvalues --- 0.24124 0.24652 0.24955 0.25000 0.25021 Eigenvalues --- 0.25159 0.25533 0.25875 0.26375 0.26949 Eigenvalues --- 0.28194 0.28979 0.29510 0.30445 0.31057 Eigenvalues --- 0.32724 0.33958 0.34363 0.34601 0.34731 Eigenvalues --- 0.34869 0.34999 0.35074 0.35179 0.35478 Eigenvalues --- 0.35533 0.35570 0.35596 0.35624 0.35676 Eigenvalues --- 0.35929 0.35978 0.36104 0.36307 0.37942 Eigenvalues --- 0.39512 0.39857 0.40727 0.42489 0.42798 Eigenvalues --- 0.43431 0.44198 0.46096 0.46208 0.46931 Eigenvalues --- 0.47196 0.47284 0.47468 0.47915 0.48226 Eigenvalues --- 0.48525 0.49034 0.50443 0.51925 0.52351 Eigenvalues --- 0.53184 0.53979 0.55691 0.59651 0.63064 Eigenvalues --- 0.66526 1.01130 1.31359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.90386639D-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: 0.34779 0.65221 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 -0.00000 0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 0.00000 -0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 0.00000 2.04808 R42 2.04627 0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 0.00000 -0.00000 0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 0.00000 -0.00000 2.04340 R47 2.61401 0.00000 -0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 0.00000 2.62492 R49 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61156 0.00000 -0.00000 0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 A1 1.56136 0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.86977 0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 -0.00000 0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 -0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 0.00000 1.96173 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 0.00000 2.12399 A11 2.15072 0.00000 -0.00000 0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 0.00000 2.14562 A14 2.20805 -0.00000 -0.00000 0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 -0.00000 0.00000 0.00000 1.85277 A18 1.92415 0.00000 -0.00000 0.00000 -0.00000 1.92415 A19 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 -0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 -0.00000 0.00000 -0.00000 1.91367 A25 1.91267 -0.00000 0.00000 -0.00000 0.00000 1.91267 A26 1.92729 -0.00000 0.00000 -0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 -0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 -0.00000 0.00000 1.93363 A29 1.88258 0.00000 -0.00000 0.00000 -0.00000 1.88258 A30 1.90861 -0.00000 -0.00000 0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 -0.00000 0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 0.00000 -0.00000 0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 0.00000 1.93297 A36 1.89728 0.00000 -0.00000 0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 0.00000 -0.00000 1.89405 A38 1.88901 0.00000 -0.00000 0.00000 -0.00000 1.88901 A39 1.98293 -0.00000 -0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 0.00000 -0.00000 0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 -0.00000 0.00000 2.16270 A42 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 0.00000 -0.00000 0.00000 -0.00000 2.11136 A44 2.24314 -0.00000 0.00000 -0.00000 0.00000 2.24314 A45 1.99026 -0.00000 -0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 -0.00000 0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 -0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 -0.00000 0.00000 -0.00000 0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 -0.00000 0.00000 -0.00000 0.00000 2.09684 A53 2.07811 0.00000 -0.00000 0.00000 -0.00000 2.07811 A54 2.09074 0.00000 0.00000 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2.07425 0.00000 -0.00000 0.00000 -0.00000 2.07425 A74 2.13868 -0.00000 0.00000 -0.00000 0.00000 2.13868 A75 2.06294 0.00000 -0.00000 0.00000 -0.00000 2.06294 A76 2.09652 -0.00000 0.00000 -0.00000 0.00000 2.09652 A77 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A78 2.07881 -0.00000 0.00000 -0.00000 0.00000 2.07881 A79 2.12401 0.00000 0.00000 -0.00000 0.00000 2.12401 A80 2.08037 0.00000 -0.00000 0.00000 -0.00000 2.08037 A81 2.07909 -0.00000 0.00000 -0.00000 0.00000 2.07909 A82 2.05299 0.00000 -0.00000 0.00000 -0.00000 2.05299 A83 2.15110 0.00000 0.00000 -0.00000 0.00000 2.15110 A84 3.14007 -0.00000 -0.00000 -0.00000 -0.00000 3.14007 A85 3.14369 -0.00000 -0.00000 -0.00000 -0.00000 3.14369 D1 -0.00060 -0.00000 -0.00000 0.00000 0.00000 -0.00060 D2 3.11414 -0.00000 -0.00000 0.00000 0.00000 3.11414 D3 0.00716 0.00000 -0.00000 -0.00000 -0.00000 0.00716 D4 -3.11222 0.00000 -0.00000 -0.00000 -0.00000 -3.11223 D5 1.22002 0.00000 -0.00000 0.00000 -0.00000 1.22001 D6 -0.89178 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.987010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972953 7.928196 6.664833 2 9 0 -2.016158 10.804522 2.820274 3 9 0 2.344725 9.414225 -0.075982 4 8 0 1.087820 8.427463 4.442848 5 7 0 1.127872 11.183910 5.098875 6 7 0 2.113238 10.903735 5.981235 7 7 0 2.743726 12.571454 4.596198 8 7 0 -0.486057 7.382803 6.488525 9 7 0 3.760050 4.253344 12.002154 10 6 0 3.054940 11.758999 5.639460 11 6 0 1.526725 12.177226 4.283539 12 6 0 -0.105709 10.428690 5.104398 13 6 0 -0.056828 9.192874 4.166629 14 6 0 -1.345891 8.330526 4.365782 15 6 0 -1.351029 7.105475 3.440792 16 6 0 -1.469456 7.876120 5.796969 17 6 0 -2.189802 7.236953 8.030569 18 6 0 -0.870086 7.019974 7.764923 19 6 0 2.981409 4.724927 11.288180 20 6 0 0.124258 6.439273 8.684711 21 6 0 -0.111596 6.383515 10.062083 22 6 0 0.818871 5.820916 10.917628 23 6 0 2.013446 5.308004 10.404200 24 6 0 2.264014 5.367365 9.031248 25 6 0 1.324902 5.929147 8.183007 26 6 0 0.055930 9.654896 2.717219 27 6 0 1.166439 9.314374 1.949498 28 6 0 1.262908 9.758377 0.642230 29 6 0 0.289380 10.541636 0.048763 30 6 0 -0.823597 10.889379 0.803622 31 6 0 -0.916903 10.443665 2.108421 32 1 0 3.998581 11.804260 6.164318 33 1 0 0.904324 12.576064 3.495505 34 1 0 0.953502 8.014715 5.316066 35 1 0 -2.208351 8.957938 4.130503 36 1 0 -2.739667 7.013050 8.931711 37 1 0 -1.023527 6.799250 10.475482 38 1 0 0.630522 5.783497 11.984224 39 1 0 3.191752 4.971233 8.635014 40 1 0 1.514483 5.971107 7.117719 41 1 0 1.950161 8.707146 2.381130 42 1 0 0.405458 10.868382 -0.977349 43 1 0 -1.620074 11.499995 0.395495 44 1 0 -0.926490 11.086842 4.818669 45 1 0 -0.258428 10.105044 6.133489 46 1 0 -0.459451 6.501165 3.614687 47 1 0 -2.233438 6.489528 3.626987 48 1 0 -1.363302 7.411830 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895849 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655788 4.232946 4.793051 0.000000 5 N 5.465224 3.901396 5.602827 2.833722 0.000000 6 N 5.932156 5.201292 6.241963 3.090314 1.352037 7 N 7.649805 5.378890 5.653014 4.465222 2.188366 8 N 2.552095 5.244562 7.431874 2.784456 4.357099 9 N 9.344777 12.672388 13.210572 9.039203 10.129973 10 C 7.215396 5.880041 6.218412 4.049763 2.082438 11 C 6.631133 4.071545 5.225774 3.778722 1.345561 12 C 4.111997 3.001381 5.819802 2.422203 1.446413 13 C 4.042799 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993076 5.875740 2.436860 3.846912 15 C 3.701613 3.809250 5.599699 2.949534 5.052506 16 C 1.736779 4.211311 7.169749 2.945723 4.263207 17 C 1.719411 6.317030 9.540368 5.003185 5.931295 18 C 2.541085 6.331338 8.806092 4.104949 5.332731 19 C 8.190891 11.560388 12.310121 8.009558 9.135729 20 C 3.986165 7.617637 9.514755 4.782756 6.031338 21 C 4.702628 8.695772 10.862738 6.098535 7.015234 22 C 6.074934 9.921737 11.666172 6.984927 7.919285 23 C 6.761098 10.196339 11.260773 6.791577 7.965989 24 C 6.291550 9.298320 9.966205 5.639242 7.112424 25 C 4.977208 7.980656 9.022012 4.504062 6.096164 26 C 5.266809 2.371879 3.619182 2.355671 3.026423 27 C 6.425763 3.620458 2.345400 2.647562 3.662681 28 C 7.587083 4.073153 1.343353 4.030718 4.681032 29 C 7.825936 3.614677 2.347564 4.941176 5.159382 30 C 6.909568 2.344417 3.603893 4.791504 4.726963 31 C 5.596053 1.358424 4.058273 3.678794 3.697551 32 H 7.992289 6.954078 6.883956 4.778991 3.124255 33 H 6.832320 3.481884 4.982720 4.259345 2.135149 34 H 4.152554 4.778167 5.741804 0.975147 3.181410 35 H 2.840390 2.272336 6.215562 3.353163 4.125904 36 H 2.455738 7.228304 10.618626 6.066309 6.858904 37 H 4.426717 8.696535 11.380536 6.595569 7.263722 38 H 6.773529 10.779313 12.710990 8.004501 8.764694 39 H 7.115394 9.744783 9.815248 5.826347 7.440514 40 H 4.916542 7.368539 8.018335 3.656592 5.603438 41 H 6.572208 4.508162 2.587091 2.252229 3.767846 42 H 8.857838 4.504470 2.586076 5.983497 6.127148 43 H 7.341160 2.553452 4.504704 5.757969 5.456455 44 H 4.192061 2.293614 6.120140 3.357229 2.075655 45 H 3.519892 3.815269 6.768395 2.735860 2.038678 46 H 4.202083 4.644707 5.474518 2.605862 5.162413 47 H 3.441678 4.395130 6.574604 3.930900 5.958363 48 H 4.593697 3.481197 4.884393 3.352523 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405750 6.398007 0.000000 9 N 9.120918 11.183562 7.630402 0.000000 10 C 1.317228 1.358431 5.693036 9.864883 0.000000 11 C 2.201806 1.316914 5.647986 11.285064 2.085397 12 C 2.432743 3.601248 3.367179 10.032847 3.470694 13 C 3.305908 4.409358 2.975197 10.018132 4.293871 14 C 4.603984 5.896060 2.478615 10.050285 5.722237 15 C 5.734263 6.926680 3.180214 10.370858 6.775100 16 C 4.694263 6.421754 1.299494 8.886875 5.964204 17 C 6.013419 8.036884 2.302590 7.750881 7.326228 18 C 5.212041 7.342983 1.381418 6.859047 6.510129 19 C 8.191157 10.315382 6.490325 1.156906 9.021730 20 C 5.585360 7.821841 2.466975 5.385415 6.794258 21 C 6.483486 8.736095 3.729493 4.826090 7.647377 22 C 7.202667 9.446445 4.874350 3.504855 8.253478 23 C 7.133356 9.328660 5.087712 2.591600 8.087199 24 C 6.322713 8.473411 4.253272 3.507912 7.278926 25 C 5.496889 7.681048 2.874710 4.829508 6.591649 26 C 4.055357 4.388750 4.436091 11.362539 4.686236 27 C 4.435921 4.483461 5.202352 11.549750 4.812323 28 C 5.526290 5.073468 6.548389 12.868138 5.673286 29 C 6.217057 5.551859 7.214573 13.945312 6.355013 30 C 5.952553 5.471636 6.687909 13.800503 6.259762 31 C 4.938836 4.910878 5.360952 12.572983 5.474840 32 H 2.097375 2.149941 6.306058 9.547438 1.080732 33 H 3.230636 2.143582 6.153152 12.238705 3.144724 34 H 3.183374 4.948432 1.961200 8.168746 4.305843 35 H 5.087973 6.147962 3.317772 10.941568 6.150214 36 H 6.884288 8.930852 3.344343 7.699994 8.181712 37 H 6.847215 9.059609 4.065124 5.629829 8.038664 38 H 8.028148 10.253045 5.831573 3.483624 9.046572 39 H 6.587892 8.618360 4.893810 3.489406 7.420636 40 H 5.097148 7.171729 2.528030 5.643668 6.169113 41 H 4.220468 4.524284 4.955778 10.755285 4.599028 42 H 7.165170 6.279521 8.287541 14.949231 7.182975 43 H 6.744897 6.151153 7.440583 14.702864 7.030079 44 H 3.259607 3.965357 4.086846 10.966440 4.120350 45 H 2.507168 4.178442 2.754716 9.210417 3.736046 46 H 5.621556 6.933405 3.006151 9.654351 6.640441 47 H 6.627315 7.918419 3.469824 10.538778 7.732032 48 H 6.095220 6.952795 4.188053 11.338049 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380483 1.552108 0.000000 14 C 4.801644 2.546742 1.563646 0.000000 15 C 5.891888 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975748 2.527325 1.506669 2.481831 17 C 7.229046 4.805529 4.827550 3.916472 4.667641 18 C 6.667983 4.391129 4.281426 3.673976 4.351635 19 C 10.330434 8.961159 8.939235 8.924431 9.274617 20 C 7.366229 5.365349 5.294165 4.938758 5.488076 21 C 8.345224 6.398603 6.530841 6.145094 6.774873 22 C 9.214927 7.475298 7.596904 7.342413 7.890604 23 C 9.213338 7.668124 7.634497 7.542100 7.939750 24 C 8.334179 6.830281 6.609489 6.601387 6.880608 25 C 7.367840 5.636520 5.356527 5.241275 5.570723 26 C 3.313419 2.514659 1.525440 2.537088 3.000439 27 C 3.711263 3.579588 2.535115 3.621903 3.666174 28 C 4.379447 4.715227 3.805638 4.765441 4.658595 29 C 4.705263 5.072307 4.346935 5.118572 5.099413 30 C 4.392309 4.384549 3.843940 4.416956 4.642282 31 C 3.702389 3.103890 2.557425 3.121708 3.620385 32 H 3.128339 4.456548 5.220770 6.623062 7.623287 33 H 1.080487 2.867040 3.580530 4.883179 5.917512 34 H 4.326799 2.644617 1.931328 2.507984 3.107126 35 H 4.933359 2.744574 2.164613 1.092171 2.154604 36 H 8.153301 5.766511 5.886872 4.952379 5.664542 37 H 8.588747 6.547043 6.816566 6.306913 7.048963 38 H 10.049056 8.333779 8.556349 8.272499 8.869295 39 H 8.581025 7.288507 6.952841 7.078235 7.223005 40 H 6.822657 5.152526 4.643031 4.617549 4.797681 41 H 3.979939 3.821845 2.729824 3.865830 3.819174 42 H 5.535996 6.119009 5.429691 6.169034 6.063389 43 H 5.047560 5.061103 4.689136 5.087621 5.353319 44 H 2.737438 1.090178 2.183709 2.824585 4.234390 45 H 3.301973 1.089541 2.177438 2.730619 4.176339 46 H 6.050613 4.215426 2.777056 2.167137 1.091028 47 H 6.849802 4.714549 3.512396 2.173208 1.092111 48 H 5.885030 4.246417 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718352 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540145 4.932869 3.762616 2.453798 2.418188 25 C 4.158403 3.753231 2.486498 3.719713 1.397671 26 C 3.869847 6.254714 5.768851 10.311372 6.779075 27 C 4.880528 7.249790 6.575019 10.562581 7.396988 28 C 6.130257 8.536178 7.923464 11.900635 8.774650 29 C 6.575741 8.987575 8.560701 12.938533 9.562231 30 C 5.867741 8.211912 7.964557 12.743802 9.100189 31 C 4.528023 6.853839 6.612100 11.496467 7.769605 32 H 6.742749 7.914498 7.011081 8.798043 7.081374 33 H 5.746394 7.658102 7.228181 11.255239 8.074439 34 H 2.474106 4.225376 3.211213 7.113457 3.810175 35 H 2.119766 4.262939 4.330782 9.802262 5.703117 36 H 3.490691 1.079139 2.203808 6.596905 2.931261 37 H 4.821512 2.743972 2.723856 4.582882 2.157279 38 H 6.860838 5.069335 4.645773 2.670527 3.401931 39 H 6.182211 5.870262 4.631731 2.672864 3.401049 40 H 3.778538 4.019626 2.684245 4.593211 2.146479 41 H 4.904319 7.156600 6.307581 9.811069 6.943508 42 H 7.639393 10.053121 9.636627 13.957821 10.632567 43 H 6.506234 8.763131 8.656878 13.628125 9.867355 44 H 3.400092 5.170484 5.022252 9.879282 6.135980 45 H 2.558894 3.943991 3.543072 8.124841 4.482528 46 H 2.770012 4.799533 4.202648 8.595175 5.103890 47 H 2.686099 4.466775 4.388920 9.434104 5.580486 48 H 3.436651 5.700039 5.408254 10.257272 6.537452 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042203 9.084503 9.045275 7.945157 6.735453 27 C 8.719939 9.630805 9.394168 8.181365 7.095174 28 C 10.100128 11.012928 10.754774 9.521493 8.457550 29 C 10.849762 11.861610 11.730233 10.552597 9.408150 30 C 10.321282 11.431542 11.461747 10.378816 9.147419 31 C 8.966274 10.098755 10.187340 9.154921 7.893488 32 H 7.840320 8.276771 8.007415 7.256833 6.763181 33 H 9.082935 10.036296 10.088850 9.190133 8.144388 34 H 5.130295 6.017340 5.859938 4.746418 3.564672 35 H 6.797623 8.066601 8.396717 7.543976 6.170919 36 H 2.929302 4.245968 5.259989 5.268302 4.272718 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285357 9.081957 8.713657 7.448269 6.462971 42 H 11.926879 12.928198 12.768832 11.570974 10.447657 43 H 11.040688 12.203101 12.317361 11.281468 10.017613 44 H 7.090750 8.244609 8.557824 7.787012 6.556627 45 H 5.413427 6.511706 6.812633 6.099617 4.913815 46 H 6.457845 7.445119 7.323683 6.167812 4.937678 47 H 6.776718 7.932029 8.084716 7.119857 5.808023 48 H 7.837835 8.941698 8.944279 7.835637 6.553121 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660986 5.655552 6.493304 7.263085 7.268250 33 H 3.139861 3.619042 4.026055 4.049332 3.616193 34 H 3.201536 3.615001 4.998082 5.879700 5.637723 35 H 2.758639 4.033985 4.985819 5.040572 4.088538 36 H 7.308531 8.324965 9.605879 10.026605 9.206687 37 H 8.337301 9.155009 10.520317 11.155521 10.503047 38 H 10.059587 10.651292 12.034967 12.853463 12.377010 39 H 8.172539 8.225624 9.514294 10.638462 10.605574 40 H 5.921324 6.165150 7.505908 8.506513 8.338096 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969148 4.899074 4.952534 4.021216 45 H 3.460110 4.490121 5.708640 6.124917 5.416833 46 H 3.319199 3.651097 4.734073 5.440769 5.224089 47 H 4.011039 4.727884 5.640797 5.965558 5.414585 48 H 2.674018 3.196308 3.933211 4.245557 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516402 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934845 4.911493 0.000000 35 H 2.822063 7.124883 4.814853 3.506072 0.000000 36 H 7.851679 8.718838 8.589419 5.264572 5.207349 37 H 9.126929 8.298062 9.263275 5.657347 6.806063 38 H 11.029197 9.025782 10.875307 7.038963 8.934048 39 H 9.456478 7.310649 9.459405 5.028715 8.083660 40 H 7.142022 6.411349 7.557657 2.781545 5.630641 41 H 3.363022 5.301005 4.159824 3.175947 4.518453 42 H 3.383933 8.049212 4.813676 6.931871 6.047474 43 H 2.131760 8.058609 4.140118 6.556103 4.556139 44 H 2.785536 5.155753 2.705629 3.635896 2.578560 45 H 4.092606 4.583712 3.796958 2.550771 3.021590 46 H 4.245162 7.382241 6.227237 2.679918 3.059485 47 H 4.435595 8.574526 6.848997 3.916091 2.519366 48 H 3.077751 7.890656 5.746817 3.777903 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318205 0.000000 38 H 4.710394 2.458442 0.000000 39 H 6.280030 4.949500 4.293819 0.000000 40 H 4.740676 4.289743 4.949693 2.472886 0.000000 41 H 8.232530 8.831841 10.124653 7.389835 5.487349 42 H 11.088050 12.237940 13.925125 11.616253 9.525931 43 H 9.708406 11.138178 13.116485 11.561492 9.251073 44 H 6.066342 7.098760 9.049583 8.302114 6.116758 45 H 4.852527 5.510586 7.327831 6.672136 4.604494 46 H 5.807939 6.890395 8.470670 6.393408 4.055689 47 H 5.354478 6.961443 8.862514 7.537788 5.147901 48 H 6.693419 8.112302 9.930215 8.103195 5.716271 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951104 4.496245 0.000000 45 H 4.572984 7.182440 6.060078 1.771719 0.000000 46 H 3.492025 6.395892 6.057932 4.764046 4.401445 47 H 4.896171 6.880265 5.993625 4.925801 4.822362 48 H 3.557672 5.141863 4.557519 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5213151768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000012 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2277 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 2964 2787. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000013 -0.000000619 -0.000000601 2 9 0.000000068 -0.000000078 -0.000000084 3 9 0.000000644 0.000000866 0.000000450 4 8 0.000000016 0.000000255 0.000000066 5 7 -0.000000128 -0.000000122 0.000000247 6 7 -0.000000539 0.000000278 0.000000583 7 7 -0.000000605 0.000000339 0.000000722 8 7 0.000000115 -0.000000297 -0.000000121 9 7 -0.000000338 -0.000000188 0.000000135 10 6 -0.000000461 0.000000347 0.000000698 11 6 -0.000000214 0.000000707 0.000000615 12 6 -0.000000358 -0.000000027 0.000000203 13 6 0.000000294 0.000000003 -0.000000086 14 6 0.000000119 -0.000000250 -0.000000290 15 6 0.000000642 -0.000000032 -0.000000421 16 6 -0.000000009 -0.000000146 -0.000000362 17 6 -0.000000215 -0.000000624 -0.000000438 18 6 -0.000000131 -0.000000364 -0.000000444 19 6 -0.000000422 -0.000000141 -0.000000049 20 6 -0.000000153 -0.000000387 -0.000000208 21 6 -0.000000374 -0.000000470 -0.000000307 22 6 -0.000000318 -0.000000526 -0.000000186 23 6 -0.000000319 -0.000000234 -0.000000085 24 6 -0.000000035 -0.000000114 0.000000093 25 6 -0.000000162 -0.000000124 -0.000000083 26 6 0.000000177 0.000000260 0.000000067 27 6 0.000000362 0.000000524 0.000000193 28 6 0.000000662 0.000000575 0.000000153 29 6 0.000000498 0.000000536 0.000000286 30 6 0.000000354 0.000000296 0.000000034 31 6 0.000000281 0.000000101 0.000000002 32 1 -0.000000592 0.000000439 0.000000878 33 1 -0.000000308 0.000000194 0.000000503 34 1 0.000000057 0.000000087 0.000000127 35 1 0.000000173 -0.000000223 -0.000000375 36 1 -0.000000309 -0.000000812 -0.000000599 37 1 -0.000000533 -0.000000671 -0.000000416 38 1 -0.000000575 -0.000000609 -0.000000263 39 1 -0.000000017 0.000000100 0.000000101 40 1 0.000000085 0.000000016 -0.000000103 41 1 0.000000451 0.000000523 0.000000251 42 1 0.000000644 0.000000647 0.000000228 43 1 0.000000364 0.000000212 -0.000000016 44 1 -0.000000257 -0.000000085 0.000000038 45 1 -0.000000296 -0.000000145 0.000000099 46 1 0.000000530 0.000000069 -0.000000330 47 1 0.000000531 -0.000000189 -0.000000577 48 1 0.000000617 0.000000102 -0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000878 RMS 0.000000373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000041 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 68 DE= 1.09D-11 DEPred=-6.99D-11 R=-1.56D-01 Trust test=-1.56D-01 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00282 0.00316 0.00389 0.00774 Eigenvalues --- 0.01007 0.01112 0.01360 0.01461 0.01647 Eigenvalues --- 0.01824 0.01940 0.02003 0.02123 0.02130 Eigenvalues --- 0.02176 0.02180 0.02212 0.02225 0.02232 Eigenvalues --- 0.02236 0.02246 0.02247 0.02264 0.02267 Eigenvalues --- 0.02278 0.02283 0.02301 0.02311 0.02347 Eigenvalues --- 0.02510 0.02549 0.02629 0.03227 0.03461 Eigenvalues --- 0.04196 0.04770 0.04959 0.05107 0.05438 Eigenvalues --- 0.05593 0.05685 0.05981 0.06552 0.06764 Eigenvalues --- 0.07287 0.08241 0.08916 0.09417 0.12629 Eigenvalues --- 0.15229 0.15814 0.15893 0.15984 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16013 Eigenvalues --- 0.16029 0.16065 0.16917 0.17106 0.17534 Eigenvalues --- 0.18944 0.19653 0.21161 0.21882 0.22047 Eigenvalues --- 0.22365 0.22999 0.23184 0.23564 0.23695 Eigenvalues --- 0.24039 0.24655 0.24936 0.24988 0.25036 Eigenvalues --- 0.25153 0.25216 0.25821 0.26022 0.26280 Eigenvalues --- 0.28036 0.28913 0.29514 0.30379 0.31086 Eigenvalues --- 0.32407 0.33365 0.34286 0.34540 0.34623 Eigenvalues --- 0.34734 0.34969 0.34998 0.35081 0.35473 Eigenvalues --- 0.35532 0.35562 0.35583 0.35607 0.35664 Eigenvalues --- 0.35876 0.35927 0.36101 0.36186 0.37270 Eigenvalues --- 0.39335 0.39876 0.40348 0.42343 0.42793 Eigenvalues --- 0.43414 0.43944 0.45550 0.46101 0.46915 Eigenvalues --- 0.47149 0.47265 0.47406 0.47723 0.48186 Eigenvalues --- 0.48424 0.48884 0.50135 0.51903 0.52243 Eigenvalues --- 0.53120 0.53961 0.55542 0.59519 0.63044 Eigenvalues --- 0.65859 1.00445 1.30563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.15175108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.78812 0.21188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.439329D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972951 7.928197 6.664833 2 9 0 -2.016159 10.804520 2.820274 3 9 0 2.344727 9.414228 -0.075982 4 8 0 1.087821 8.427464 4.442848 5 7 0 1.127871 11.183912 5.098875 6 7 0 2.113238 10.903738 5.981234 7 7 0 2.743721 12.571460 4.596198 8 7 0 -0.486056 7.382802 6.488525 9 7 0 3.760046 4.253338 12.002154 10 6 0 3.054938 11.759004 5.639459 11 6 0 1.526720 12.177231 4.283540 12 6 0 -0.105709 10.428689 5.104398 13 6 0 -0.056827 9.192874 4.166629 14 6 0 -1.345890 8.330525 4.365782 15 6 0 -1.351026 7.105474 3.440793 16 6 0 -1.469455 7.876119 5.796969 17 6 0 -2.189801 7.236955 8.030569 18 6 0 -0.870085 7.019974 7.764923 19 6 0 2.981406 4.724922 11.288180 20 6 0 0.124258 6.439272 8.684711 21 6 0 -0.111592 6.383523 10.062084 22 6 0 0.818874 5.820923 10.917629 23 6 0 2.013445 5.308001 10.404200 24 6 0 2.264009 5.367353 9.031248 25 6 0 1.324898 5.929136 8.183006 26 6 0 0.055931 9.654896 2.717219 27 6 0 1.166440 9.314375 1.949498 28 6 0 1.262910 9.758379 0.642231 29 6 0 0.289381 10.541637 0.048763 30 6 0 -0.823597 10.889379 0.803622 31 6 0 -0.916903 10.443664 2.108421 32 1 0 3.998579 11.804267 6.164315 33 1 0 0.904317 12.576069 3.495508 34 1 0 0.953503 8.014716 5.316066 35 1 0 -2.208350 8.957935 4.130501 36 1 0 -2.739665 7.013052 8.931711 37 1 0 -1.023519 6.799267 10.475483 38 1 0 0.630529 5.783511 11.984226 39 1 0 3.191743 4.971212 8.635013 40 1 0 1.514475 5.971088 7.117717 41 1 0 1.950163 8.707148 2.381130 42 1 0 0.405458 10.868383 -0.977349 43 1 0 -1.620075 11.499994 0.395495 44 1 0 -0.926492 11.086841 4.818669 45 1 0 -0.258428 10.105044 6.133489 46 1 0 -0.459447 6.501164 3.614688 47 1 0 -2.233435 6.489526 3.626987 48 1 0 -1.363298 7.411828 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895847 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655787 4.232946 4.793051 0.000000 5 N 5.465221 3.901395 5.602826 2.833722 0.000000 6 N 5.932155 5.201291 6.241962 3.090315 1.352037 7 N 7.649803 5.378888 5.653014 4.465224 2.188366 8 N 2.552095 5.244562 7.431875 2.784457 4.357100 9 N 9.344776 12.672390 13.210575 9.039205 10.129979 10 C 7.215395 5.880040 6.218411 4.049764 2.082438 11 C 6.631130 4.071544 5.225777 3.778726 1.345561 12 C 4.111994 3.001381 5.819802 2.422203 1.446413 13 C 4.042798 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701615 3.809250 5.599699 2.949533 5.052507 16 C 1.736779 4.211310 7.169750 2.945723 4.263206 17 C 1.719411 6.317029 9.540368 5.003185 5.931294 18 C 2.541085 6.331337 8.806092 4.104949 5.332731 19 C 8.190890 11.560389 12.310123 8.009560 9.135735 20 C 3.986165 7.617637 9.514756 4.782757 6.031341 21 C 4.702628 8.695769 10.862737 6.098532 7.015230 22 C 6.074934 9.921735 11.666171 6.984925 7.919283 23 C 6.761097 10.196340 11.260775 6.791579 7.965993 24 C 6.291549 9.298323 9.966210 5.639247 7.112435 25 C 4.977208 7.980659 9.022017 4.504068 6.096175 26 C 5.266808 2.371879 3.619182 2.355671 3.026422 27 C 6.425763 3.620458 2.345400 2.647562 3.662680 28 C 7.587083 4.073153 1.343353 4.030718 4.681031 29 C 7.825935 3.614677 2.347564 4.941176 5.159381 30 C 6.909567 2.344417 3.603893 4.791504 4.726962 31 C 5.596052 1.358424 4.058273 3.678795 3.697550 32 H 7.992288 6.954077 6.883954 4.778992 3.124255 33 H 6.832316 3.481883 4.982725 4.259349 2.135149 34 H 4.152553 4.778167 5.741804 0.975147 3.181412 35 H 2.840389 2.272335 6.215562 3.353163 4.125904 36 H 2.455738 7.228303 10.618626 6.066309 6.858902 37 H 4.426717 8.696529 11.380532 6.595564 7.263712 38 H 6.773529 10.779310 12.710987 8.004498 8.764688 39 H 7.115394 9.744789 9.815256 5.826355 7.440530 40 H 4.916541 7.368545 8.018343 3.656602 5.603456 41 H 6.572208 4.508162 2.587091 2.252229 3.767845 42 H 8.857837 4.504469 2.586076 5.983497 6.127147 43 H 7.341158 2.553452 4.504704 5.757969 5.456454 44 H 4.192057 2.293614 6.120140 3.357229 2.075655 45 H 3.519890 3.815270 6.768395 2.735859 2.038678 46 H 4.202084 4.644708 5.474521 2.605862 5.162414 47 H 3.441681 4.395130 6.574604 3.930900 5.958363 48 H 4.593699 3.481198 4.884393 3.352522 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405753 6.398010 0.000000 9 N 9.120926 11.183571 7.630402 0.000000 10 C 1.317228 1.358431 5.693039 9.864892 0.000000 11 C 2.201806 1.316914 5.647988 11.285071 2.085397 12 C 2.432743 3.601248 3.367180 10.032850 3.470694 13 C 3.305908 4.409359 2.975197 10.018134 4.293872 14 C 4.603985 5.896061 2.478615 10.050285 5.722238 15 C 5.734263 6.926682 3.180213 10.370856 6.775101 16 C 4.694264 6.421754 1.299494 8.886875 5.964204 17 C 6.013420 8.036883 2.302590 7.750880 7.326228 18 C 5.212043 7.342984 1.381418 6.859047 6.510132 19 C 8.191164 10.315391 6.490324 1.156906 9.021739 20 C 5.585364 7.821845 2.466975 5.385415 6.794262 21 C 6.483483 8.736091 3.729492 4.826090 7.647374 22 C 7.202665 9.446443 4.874349 3.504855 8.253477 23 C 7.133362 9.328667 5.087712 2.591600 8.087207 24 C 6.322727 8.473426 4.253273 3.507912 7.278943 25 C 5.496903 7.681063 2.874711 4.829508 6.591664 26 C 4.055356 4.388750 4.436092 11.362541 4.686236 27 C 4.435920 4.483462 5.202353 11.549753 4.812322 28 C 5.526288 5.073469 6.548389 12.868140 5.673284 29 C 6.217056 5.551858 7.214574 13.945314 6.355011 30 C 5.952551 5.471635 6.687910 13.800505 6.259760 31 C 4.938836 4.910877 5.360953 12.572985 5.474839 32 H 2.097375 2.149941 6.306061 9.547449 1.080732 33 H 3.230636 2.143582 6.153154 12.238712 3.144724 34 H 3.183376 4.948435 1.961200 8.168747 4.305846 35 H 5.087974 6.147962 3.317773 10.941568 6.150214 36 H 6.884288 8.930851 3.344343 7.699993 8.181712 37 H 6.847204 9.059598 4.065122 5.629829 8.038653 38 H 8.028143 10.253039 5.831572 3.483623 9.046566 39 H 6.587912 8.618383 4.893811 3.489406 7.420660 40 H 5.097170 7.171751 2.528032 5.643668 6.169136 41 H 4.220468 4.524287 4.955779 10.755287 4.599028 42 H 7.165168 6.279520 8.287541 14.949234 7.182972 43 H 6.744896 6.151151 7.440583 14.702866 7.030077 44 H 3.259607 3.965356 4.086845 10.966442 4.120350 45 H 2.507168 4.178441 2.754716 9.210419 3.736046 46 H 5.621557 6.933408 3.006149 9.654348 6.640443 47 H 6.627315 7.918420 3.469824 10.538776 7.732033 48 H 6.095220 6.952796 4.188052 11.338047 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380485 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891890 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975747 2.527325 1.506669 2.481832 17 C 7.229044 4.805527 4.827550 3.916472 4.667642 18 C 6.667983 4.391128 4.281426 3.673976 4.351634 19 C 10.330441 8.961161 8.939237 8.924431 9.274615 20 C 7.366232 5.365350 5.294165 4.938757 5.488075 21 C 8.345219 6.398598 6.530838 6.145093 6.774873 22 C 9.214925 7.475295 7.596902 7.342412 7.890603 23 C 9.213343 7.668126 7.634498 7.542100 7.939748 24 C 8.334192 6.830288 6.609494 6.601388 6.880605 25 C 7.367853 5.636528 5.356532 5.241276 5.570720 26 C 3.313421 2.514659 1.525440 2.537088 3.000440 27 C 3.711266 3.579588 2.535115 3.621904 3.666175 28 C 4.379449 4.715227 3.805638 4.765442 4.658596 29 C 4.705264 5.072307 4.346935 5.118572 5.099413 30 C 4.392309 4.384549 3.843940 4.416956 4.642283 31 C 3.702390 3.103891 2.557425 3.121708 3.620385 32 H 3.128339 4.456548 5.220771 6.623062 7.623287 33 H 1.080486 2.867040 3.580532 4.883180 5.917514 34 H 4.326802 2.644618 1.931328 2.507984 3.107125 35 H 4.933359 2.744575 2.164613 1.092171 2.154604 36 H 8.153299 5.766510 5.886872 4.952379 5.664543 37 H 8.588735 6.547033 6.816560 6.306911 7.048964 38 H 10.049049 8.333773 8.556346 8.272497 8.869296 39 H 8.581045 7.288518 6.952848 7.078237 7.223001 40 H 6.822676 5.152539 4.643039 4.617551 4.797676 41 H 3.979943 3.821845 2.729824 3.865831 3.819174 42 H 5.535997 6.119008 5.429691 6.169034 6.063390 43 H 5.047560 5.061103 4.689136 5.087621 5.353320 44 H 2.737437 1.090178 2.183709 2.824585 4.234390 45 H 3.301973 1.089541 2.177438 2.730619 4.176339 46 H 6.050616 4.215427 2.777057 2.167137 1.091028 47 H 6.849804 4.714549 3.512396 2.173208 1.092111 48 H 5.885031 4.246417 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718351 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198294 4.267479 1.434696 2.793822 24 C 5.540146 4.932868 3.762616 2.453798 2.418188 25 C 4.158403 3.753230 2.486498 3.719712 1.397670 26 C 3.869846 6.254714 5.768851 10.311374 6.779076 27 C 4.880528 7.249790 6.575019 10.562583 7.396989 28 C 6.130257 8.536178 7.923464 11.900637 8.774651 29 C 6.575741 8.987575 8.560701 12.938535 9.562231 30 C 5.867741 8.211911 7.964557 12.743804 9.100189 31 C 4.528022 6.853838 6.612100 11.496469 7.769605 32 H 6.742750 7.914499 7.011084 8.798054 7.081379 33 H 5.746394 7.658099 7.228181 11.255245 8.074441 34 H 2.474106 4.225376 3.211213 7.113458 3.810176 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490691 1.079139 2.203808 6.596904 2.931261 37 H 4.821510 2.743973 2.723855 4.582882 2.157279 38 H 6.860838 5.069336 4.645773 2.670527 3.401931 39 H 6.182212 5.870261 4.631731 2.672863 3.401049 40 H 3.778539 4.019624 2.684244 4.593211 2.146479 41 H 4.904319 7.156600 6.307581 9.811072 6.943509 42 H 7.639393 10.053120 9.636627 13.957823 10.632568 43 H 6.506234 8.763130 8.656878 13.628126 9.867356 44 H 3.400090 5.170481 5.022251 9.879284 6.135980 45 H 2.558894 3.943989 3.543072 8.124843 4.482529 46 H 2.770012 4.799533 4.202647 8.595173 5.103888 47 H 2.686100 4.466777 4.388920 9.434102 5.580486 48 H 3.436651 5.700040 5.408253 10.257270 6.537451 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042201 9.084502 9.045277 7.945162 6.735458 27 C 8.719937 9.630804 9.394170 8.181370 7.095179 28 C 10.100126 11.012927 10.754776 9.521498 8.457555 29 C 10.849760 11.861609 11.730235 10.552602 9.408154 30 C 10.321279 11.431540 11.461748 10.378820 9.147423 31 C 8.966272 10.098753 10.187341 9.154925 7.893492 32 H 7.840317 8.276770 8.007425 7.256852 6.763198 33 H 9.082930 10.036293 10.088855 9.190145 8.144399 34 H 5.130293 6.017339 5.859939 4.746423 3.564677 35 H 6.797622 8.066600 8.396717 7.543977 6.170920 36 H 2.929304 4.245968 5.259988 5.268300 4.272716 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285356 9.081956 8.713659 7.448274 6.462977 42 H 11.926877 12.928197 12.768834 11.570979 10.447661 43 H 11.040686 12.203099 12.317362 11.281472 10.017617 44 H 7.090745 8.244605 8.557825 7.787018 6.556633 45 H 5.413422 6.511702 6.812635 6.099623 4.913822 46 H 6.457845 7.445118 7.323681 6.167808 4.937674 47 H 6.776720 7.932030 8.084714 7.119853 5.808018 48 H 7.837835 8.941698 8.944277 7.835635 6.553119 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660985 5.655551 6.493301 7.263083 7.268248 33 H 3.139864 3.619047 4.026059 4.049335 3.616194 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758639 4.033984 4.985818 5.040571 4.088538 36 H 7.308530 8.324965 9.605879 10.026605 9.206686 37 H 8.337296 9.155004 10.520312 11.155516 10.503042 38 H 10.059584 10.651290 12.034964 12.853460 12.377006 39 H 8.172546 8.225632 9.514302 10.638469 10.605580 40 H 5.921332 6.165158 7.505916 8.506520 8.338103 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899075 4.952535 4.021217 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319200 3.651099 4.734075 5.440771 5.224091 47 H 4.011039 4.727884 5.640797 5.965558 5.414585 48 H 2.674017 3.196307 3.933211 4.245557 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516401 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934847 4.911496 0.000000 35 H 2.822062 7.124884 4.814852 3.506072 0.000000 36 H 7.851678 8.718839 8.589416 5.264572 5.207349 37 H 9.126923 8.298052 9.263263 5.657342 6.806061 38 H 11.029193 9.025776 10.875300 7.038960 8.934047 39 H 9.456485 7.310675 9.459423 5.028722 8.083662 40 H 7.142029 6.411374 7.557675 2.781555 5.630643 41 H 3.363022 5.301004 4.159829 3.175947 4.518453 42 H 3.383933 8.049209 4.813678 6.931871 6.047474 43 H 2.131760 8.058607 4.140117 6.556103 4.556139 44 H 2.785537 5.155753 2.705627 3.635896 2.578560 45 H 4.092606 4.583712 3.796957 2.550770 3.021591 46 H 4.245163 7.382242 6.227241 2.679917 3.059485 47 H 4.435595 8.574527 6.848998 3.916091 2.519365 48 H 3.077752 7.890655 5.746819 3.777902 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318209 0.000000 38 H 4.710396 2.458442 0.000000 39 H 6.280028 4.949500 4.293819 0.000000 40 H 4.740673 4.289742 4.949693 2.472886 0.000000 41 H 8.232530 8.831837 10.124650 7.389844 5.487358 42 H 11.088050 12.237935 13.925122 11.616261 9.525938 43 H 9.708405 11.138172 13.116482 11.561498 9.251079 44 H 6.066339 7.098750 9.049576 8.302124 6.116769 45 H 4.852525 5.510575 7.327825 6.672146 4.604506 46 H 5.807939 6.890396 8.470670 6.393403 4.055682 47 H 5.354480 6.961447 8.862517 7.537782 5.147893 48 H 6.693420 8.112302 9.930214 8.103192 5.716267 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951105 4.496246 0.000000 45 H 4.572984 7.182440 6.060078 1.771719 0.000000 46 H 3.492026 6.395894 6.057934 4.764046 4.401445 47 H 4.896171 6.880265 5.993625 4.925801 4.822362 48 H 3.557671 5.141864 4.557520 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5211661976 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2268 263. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3128 1506. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 2 cycles NFock= 2 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 -0.000000069 -0.000000599 -0.000000612 2 9 0.000000081 -0.000000084 -0.000000089 3 9 0.000000666 0.000000849 0.000000428 4 8 0.000000102 0.000000233 0.000000059 5 7 -0.000000403 0.000000232 0.000000372 6 7 -0.000000284 0.000000030 0.000000584 7 7 -0.000000731 0.000000384 0.000000811 8 7 0.000000035 -0.000000250 -0.000000096 9 7 -0.000000292 -0.000000194 0.000000165 10 6 -0.000000521 0.000000454 0.000000675 11 6 0.000000035 0.000000451 0.000000360 12 6 -0.000000409 -0.000000078 0.000000203 13 6 0.000000216 0.000000050 -0.000000061 14 6 0.000000166 -0.000000170 -0.000000272 15 6 0.000000590 -0.000000028 -0.000000404 16 6 0.000000023 -0.000000253 -0.000000381 17 6 -0.000000164 -0.000000651 -0.000000462 18 6 -0.000000082 -0.000000402 -0.000000397 19 6 -0.000000545 -0.000000084 -0.000000149 20 6 -0.000000171 -0.000000366 -0.000000289 21 6 -0.000000395 -0.000000545 -0.000000302 22 6 -0.000000296 -0.000000591 -0.000000214 23 6 -0.000000249 -0.000000259 -0.000000072 24 6 -0.000000067 -0.000000045 0.000000146 25 6 -0.000000100 -0.000000083 -0.000000047 26 6 0.000000196 0.000000273 0.000000085 27 6 0.000000403 0.000000488 0.000000183 28 6 0.000000612 0.000000593 0.000000185 29 6 0.000000509 0.000000536 0.000000252 30 6 0.000000372 0.000000290 0.000000052 31 6 0.000000252 0.000000140 -0.000000006 32 1 -0.000000605 0.000000443 0.000000887 33 1 -0.000000293 0.000000190 0.000000519 34 1 0.000000066 0.000000081 0.000000111 35 1 0.000000157 -0.000000216 -0.000000370 36 1 -0.000000322 -0.000000803 -0.000000589 37 1 -0.000000566 -0.000000716 -0.000000399 38 1 -0.000000615 -0.000000644 -0.000000266 39 1 0.000000001 0.000000160 0.000000099 40 1 0.000000114 0.000000057 -0.000000082 41 1 0.000000447 0.000000522 0.000000255 42 1 0.000000641 0.000000644 0.000000238 43 1 0.000000361 0.000000215 -0.000000005 44 1 -0.000000271 -0.000000082 0.000000033 45 1 -0.000000306 -0.000000146 0.000000112 46 1 0.000000545 0.000000072 -0.000000325 47 1 0.000000545 -0.000000190 -0.000000581 48 1 0.000000619 0.000000090 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000887 RMS 0.000000375 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 0.000000076 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 69 DE= 2.86D-11 DEPred=-4.44D-12 R=-6.45D+00 Trust test=-6.45D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00110 0.00265 0.00305 0.00361 0.00785 Eigenvalues --- 0.01005 0.01154 0.01406 0.01634 0.01677 Eigenvalues --- 0.01823 0.01939 0.01983 0.02124 0.02131 Eigenvalues --- 0.02175 0.02181 0.02211 0.02226 0.02232 Eigenvalues --- 0.02236 0.02246 0.02248 0.02264 0.02269 Eigenvalues --- 0.02279 0.02295 0.02303 0.02322 0.02379 Eigenvalues --- 0.02510 0.02591 0.02637 0.03221 0.03461 Eigenvalues --- 0.04322 0.04762 0.05060 0.05126 0.05465 Eigenvalues --- 0.05599 0.05707 0.05980 0.06570 0.06885 Eigenvalues --- 0.07284 0.08228 0.08980 0.09527 0.12745 Eigenvalues --- 0.15589 0.15803 0.15922 0.15995 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16014 Eigenvalues --- 0.16032 0.16087 0.16915 0.17168 0.17568 Eigenvalues --- 0.19141 0.19813 0.21164 0.22033 0.22266 Eigenvalues --- 0.22465 0.22999 0.23304 0.23583 0.23699 Eigenvalues --- 0.24117 0.24652 0.24961 0.24991 0.25041 Eigenvalues --- 0.25165 0.25424 0.25866 0.26196 0.26690 Eigenvalues --- 0.28171 0.28954 0.29512 0.30443 0.31075 Eigenvalues --- 0.32715 0.33866 0.34334 0.34588 0.34728 Eigenvalues --- 0.34769 0.34970 0.35060 0.35133 0.35477 Eigenvalues --- 0.35533 0.35566 0.35583 0.35607 0.35664 Eigenvalues --- 0.35905 0.35948 0.36102 0.36277 0.37604 Eigenvalues --- 0.39444 0.39885 0.40616 0.42423 0.42810 Eigenvalues --- 0.43419 0.44196 0.46073 0.46111 0.46926 Eigenvalues --- 0.47137 0.47274 0.47392 0.47894 0.48230 Eigenvalues --- 0.48449 0.48919 0.50192 0.51917 0.52268 Eigenvalues --- 0.53118 0.53962 0.55563 0.59577 0.63048 Eigenvalues --- 0.66501 1.03921 1.31100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.20910521D-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: 0.28842 0.71158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28204 -0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 -0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 -0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 -0.00000 0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 -0.00000 0.00000 -0.00000 2.10699 A5 2.26603 0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 -0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 0.00000 -0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 0.00000 2.14561 A14 2.20805 0.00000 -0.00000 0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 0.00000 0.00000 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1.89728 0.00000 -0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 0.00000 -0.00000 0.00000 -0.00000 1.89405 A38 1.88901 0.00000 -0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 -0.00000 -0.00000 0.00000 -0.00000 1.98293 A40 2.13722 -0.00000 -0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 0.00000 -0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 0.00000 -0.00000 0.00000 -0.00000 1.99026 A46 2.08586 0.00000 -0.00000 0.00000 -0.00000 2.08586 A47 2.20697 -0.00000 0.00000 -0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 -0.00000 0.00000 2.11367 A49 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 -0.00000 0.00000 -0.00000 0.00000 2.10808 A52 2.09684 -0.00000 0.00000 -0.00000 0.00000 2.09684 A53 2.07811 0.00000 -0.00000 0.00000 -0.00000 2.07811 A54 2.09074 0.00000 0.00000 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2.07425 0.00000 -0.00000 0.00000 -0.00000 2.07425 A74 2.13868 -0.00000 0.00000 -0.00000 0.00000 2.13868 A75 2.06294 0.00000 -0.00000 0.00000 -0.00000 2.06294 A76 2.09652 -0.00000 0.00000 -0.00000 0.00000 2.09652 A77 2.12373 -0.00000 0.00000 -0.00000 0.00000 2.12373 A78 2.07881 -0.00000 0.00000 0.00000 0.00000 2.07881 A79 2.12401 -0.00000 0.00000 -0.00000 0.00000 2.12401 A80 2.08037 0.00000 -0.00000 0.00000 -0.00000 2.08037 A81 2.07909 -0.00000 -0.00000 0.00000 0.00000 2.07909 A82 2.05299 0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.15110 0.00000 -0.00000 -0.00000 -0.00000 2.15110 A84 3.14007 0.00000 0.00000 -0.00000 0.00000 3.14007 A85 3.14369 -0.00000 -0.00000 -0.00000 -0.00000 3.14369 D1 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D2 3.11414 -0.00000 0.00000 -0.00000 -0.00000 3.11414 D3 0.00716 0.00000 0.00000 -0.00000 0.00000 0.00716 D4 -3.11223 0.00000 -0.00000 0.00000 -0.00000 -3.11223 D5 1.22001 0.00000 -0.00000 -0.00000 -0.00000 1.22001 D6 -0.89178 -0.00000 -0.00000 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0.00000 0.00000 -0.01171 D80 3.11074 0.00000 0.00000 0.00000 0.00000 3.11074 D81 -3.12970 -0.00000 -0.00000 -0.00000 -0.00000 -3.12970 D82 0.00539 0.00000 -0.00000 -0.00000 -0.00000 0.00539 D83 0.00864 -0.00000 -0.00000 -0.00000 -0.00000 0.00864 D84 -3.13946 0.00000 -0.00000 -0.00000 -0.00000 -3.13946 D85 0.00649 0.00000 -0.00000 0.00000 0.00000 0.00649 D86 3.13877 0.00000 -0.00000 0.00000 0.00000 3.13877 D87 -3.11616 0.00000 -0.00000 -0.00000 -0.00000 -3.11616 D88 0.01612 -0.00000 -0.00000 -0.00000 -0.00000 0.01612 D89 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 D90 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D91 0.00825 -0.00000 -0.00000 -0.00000 -0.00000 0.00825 D92 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D93 3.13959 -0.00000 0.00000 -0.00000 0.00000 3.13959 D94 0.00052 -0.00000 -0.00000 0.00000 0.00000 0.00052 D95 -0.00493 -0.00000 0.00000 -0.00000 0.00000 -0.00493 D96 3.13918 -0.00000 -0.00000 0.00000 0.00000 3.13918 D97 -0.00042 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 0.00000 -0.00000 0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 -0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 -0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14105 0.00000 -0.00000 0.00000 0.00000 3.14105 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=-8.926093D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972952 7.928196 6.664833 2 9 0 -2.016158 10.804522 2.820275 3 9 0 2.344725 9.414225 -0.075982 4 8 0 1.087820 8.427462 4.442848 5 7 0 1.127872 11.183912 5.098874 6 7 0 2.113241 10.903737 5.981231 7 7 0 2.743722 12.571459 4.596194 8 7 0 -0.486056 7.382803 6.488526 9 7 0 3.760047 4.253341 12.002155 10 6 0 3.054941 11.759003 5.639454 11 6 0 1.526721 12.177230 4.283538 12 6 0 -0.105707 10.428689 5.104398 13 6 0 -0.056827 9.192874 4.166629 14 6 0 -1.345890 8.330526 4.365782 15 6 0 -1.351028 7.105475 3.440793 16 6 0 -1.469455 7.876120 5.796970 17 6 0 -2.189802 7.236953 8.030569 18 6 0 -0.870086 7.019974 7.764924 19 6 0 2.981407 4.724925 11.288181 20 6 0 0.124257 6.439272 8.684712 21 6 0 -0.111596 6.383515 10.062084 22 6 0 0.818870 5.820915 10.917629 23 6 0 2.013445 5.308002 10.404200 24 6 0 2.264012 5.367362 9.031249 25 6 0 1.324901 5.929144 8.183008 26 6 0 0.055931 9.654896 2.717219 27 6 0 1.166439 9.314374 1.949498 28 6 0 1.262909 9.758378 0.642230 29 6 0 0.289381 10.541637 0.048763 30 6 0 -0.823596 10.889380 0.803623 31 6 0 -0.916902 10.443665 2.108422 32 1 0 3.998583 11.804265 6.164309 33 1 0 0.904317 12.576068 3.495507 34 1 0 0.953503 8.014715 5.316066 35 1 0 -2.208350 8.957937 4.130503 36 1 0 -2.739667 7.013049 8.931710 37 1 0 -1.023527 6.799252 10.475482 38 1 0 0.630521 5.783497 11.984225 39 1 0 3.191750 4.971227 8.635015 40 1 0 1.514482 5.971103 7.117719 41 1 0 1.950161 8.707145 2.381130 42 1 0 0.405458 10.868382 -0.977349 43 1 0 -1.620073 11.499996 0.395496 44 1 0 -0.926491 11.086841 4.818672 45 1 0 -0.258424 10.105043 6.133490 46 1 0 -0.459449 6.501165 3.614688 47 1 0 -2.233437 6.489528 3.626988 48 1 0 -1.363300 7.411829 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895849 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655788 4.232946 4.793051 0.000000 5 N 5.465224 3.901394 5.602825 2.833723 0.000000 6 N 5.932160 5.201290 6.241960 3.090315 1.352037 7 N 7.649806 5.378886 5.653012 4.465225 2.188366 8 N 2.552095 5.244562 7.431875 2.784457 4.357100 9 N 9.344777 12.672389 13.210574 9.039204 10.129978 10 C 7.215399 5.880038 6.218408 4.049764 2.082438 11 C 6.631132 4.071542 5.225776 3.778726 1.345561 12 C 4.111997 3.001381 5.819802 2.422203 1.446413 13 C 4.042798 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993077 5.875740 2.436859 3.846912 15 C 3.701613 3.809251 5.599699 2.949533 5.052507 16 C 1.736779 4.211311 7.169749 2.945723 4.263207 17 C 1.719411 6.317030 9.540368 5.003185 5.931297 18 C 2.541085 6.331338 8.806092 4.104950 5.332733 19 C 8.190890 11.560389 12.310123 8.009559 9.135734 20 C 3.986165 7.617638 9.514756 4.782757 6.031342 21 C 4.702628 8.695772 10.862739 6.098535 7.015237 22 C 6.074934 9.921737 11.666173 6.984927 7.919288 23 C 6.761097 10.196340 11.260775 6.791578 7.965993 24 C 6.291550 9.298321 9.966207 5.639244 7.112429 25 C 4.977208 7.980657 9.022014 4.504064 6.096170 26 C 5.266809 2.371879 3.619182 2.355671 3.026422 27 C 6.425763 3.620458 2.345400 2.647562 3.662680 28 C 7.587083 4.073153 1.343353 4.030718 4.681031 29 C 7.825935 3.614677 2.347564 4.941176 5.159380 30 C 6.909568 2.344417 3.603893 4.791504 4.726961 31 C 5.596053 1.358424 4.058273 3.678795 3.697549 32 H 7.992293 6.954075 6.883950 4.778992 3.124255 33 H 6.832317 3.481880 4.982726 4.259349 2.135149 34 H 4.152554 4.778167 5.741804 0.975147 3.181412 35 H 2.840390 2.272336 6.215562 3.353163 4.125904 36 H 2.455738 7.228304 10.618626 6.066309 6.858906 37 H 4.426717 8.696534 11.380536 6.595569 7.263724 38 H 6.773529 10.779313 12.710991 8.004502 8.764696 39 H 7.115394 9.744785 9.815251 5.826349 7.440520 40 H 4.916542 7.368540 8.018338 3.656594 5.603444 41 H 6.572208 4.508162 2.587091 2.252229 3.767846 42 H 8.857838 4.504469 2.586076 5.983497 6.127146 43 H 7.341159 2.553452 4.504704 5.757969 5.456453 44 H 4.192059 2.293614 6.120141 3.357229 2.075655 45 H 3.519894 3.815271 6.768394 2.735859 2.038678 46 H 4.202083 4.644708 5.474519 2.605862 5.162414 47 H 3.441678 4.395130 6.574603 3.930899 5.958363 48 H 4.593697 3.481198 4.884393 3.352522 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405754 6.398011 0.000000 9 N 9.120925 11.183572 7.630402 0.000000 10 C 1.317228 1.358431 5.693040 9.864893 0.000000 11 C 2.201807 1.316914 5.647988 11.285071 2.085397 12 C 2.432743 3.601248 3.367179 10.032848 3.470694 13 C 3.305908 4.409358 2.975197 10.018133 4.293871 14 C 4.603985 5.896061 2.478615 10.050285 5.722238 15 C 5.734263 6.926681 3.180214 10.370857 6.775101 16 C 4.694266 6.421755 1.299494 8.886875 5.964206 17 C 6.013424 8.036887 2.302590 7.750880 7.326233 18 C 5.212046 7.342987 1.381418 6.859047 6.510135 19 C 8.191163 10.315391 6.490324 1.156906 9.021740 20 C 5.585366 7.821847 2.466975 5.385415 6.794265 21 C 6.483492 8.736100 3.729492 4.826090 7.647384 22 C 7.202673 9.446451 4.874349 3.504855 8.253486 23 C 7.133363 9.328668 5.087712 2.591600 8.087208 24 C 6.322721 8.473421 4.253272 3.507912 7.278937 25 C 5.496897 7.681057 2.874710 4.829508 6.591658 26 C 4.055355 4.388748 4.436092 11.362540 4.686234 27 C 4.435919 4.483461 5.202353 11.549752 4.812320 28 C 5.526286 5.073466 6.548389 12.868140 5.673282 29 C 6.217054 5.551855 7.214574 13.945314 6.355008 30 C 5.952549 5.471631 6.687910 13.800505 6.259757 31 C 4.938834 4.910874 5.360953 12.572984 5.474837 32 H 2.097375 2.149941 6.306063 9.547450 1.080732 33 H 3.230636 2.143582 6.153154 12.238711 3.144724 34 H 3.183377 4.948436 1.961200 8.168746 4.305847 35 H 5.087974 6.147961 3.317773 10.941568 6.150214 36 H 6.884293 8.930856 3.344343 7.699994 8.181718 37 H 6.847219 9.059612 4.065123 5.629829 8.038669 38 H 8.028154 10.253051 5.831573 3.483623 9.046580 39 H 6.587900 8.618372 4.893810 3.489406 7.420647 40 H 5.097156 7.171738 2.528030 5.643668 6.169123 41 H 4.220466 4.524286 4.955778 10.755287 4.599027 42 H 7.165166 6.279516 8.287541 14.949233 7.182969 43 H 6.744894 6.151147 7.440583 14.702865 7.030074 44 H 3.259607 3.965356 4.086844 10.966440 4.120350 45 H 2.507168 4.178441 2.754715 9.210416 3.736046 46 H 5.621557 6.933407 3.006150 9.654350 6.640443 47 H 6.627316 7.918419 3.469824 10.538777 7.732033 48 H 6.095220 6.952795 4.188053 11.338049 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380484 1.552108 0.000000 14 C 4.801644 2.546742 1.563646 0.000000 15 C 5.891889 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975747 2.527325 1.506669 2.481832 17 C 7.229047 4.805529 4.827550 3.916472 4.667641 18 C 6.667985 4.391129 4.281426 3.673976 4.351634 19 C 10.330440 8.961159 8.939236 8.924431 9.274616 20 C 7.366234 5.365349 5.294165 4.938758 5.488076 21 C 8.345227 6.398602 6.530841 6.145094 6.774873 22 C 9.214931 7.475297 7.596904 7.342413 7.890603 23 C 9.213344 7.668125 7.634497 7.542100 7.939750 24 C 8.334187 6.830283 6.609491 6.601388 6.880607 25 C 7.367847 5.636522 5.356529 5.241275 5.570722 26 C 3.313419 2.514659 1.525440 2.537088 3.000439 27 C 3.711265 3.579588 2.535115 3.621903 3.666174 28 C 4.379448 4.715228 3.805638 4.765441 4.658595 29 C 4.705262 5.072307 4.346935 5.118572 5.099413 30 C 4.392306 4.384549 3.843941 4.416957 4.642283 31 C 3.702387 3.103891 2.557425 3.121708 3.620385 32 H 3.128339 4.456548 5.220770 6.623062 7.623287 33 H 1.080486 2.867040 3.580531 4.883179 5.917513 34 H 4.326803 2.644617 1.931328 2.507984 3.107125 35 H 4.933358 2.744574 2.164613 1.092171 2.154604 36 H 8.153302 5.766512 5.886872 4.952379 5.664542 37 H 8.588748 6.547041 6.816565 6.306913 7.048963 38 H 10.049059 8.333778 8.556349 8.272498 8.869295 39 H 8.581034 7.288509 6.952843 7.078235 7.223004 40 H 6.822665 5.152529 4.643033 4.617550 4.797680 41 H 3.979943 3.821845 2.729824 3.865830 3.819173 42 H 5.535995 6.119009 5.429691 6.169034 6.063389 43 H 5.047557 5.061103 4.689136 5.087621 5.353320 44 H 2.737437 1.090178 2.183709 2.824584 4.234390 45 H 3.301973 1.089541 2.177438 2.730620 4.176339 46 H 6.050615 4.215426 2.777056 2.167137 1.091028 47 H 6.849803 4.714548 3.512396 2.173208 1.092111 48 H 5.885030 4.246417 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718352 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198294 4.267479 1.434696 2.793822 24 C 5.540145 4.932869 3.762616 2.453797 2.418188 25 C 4.158403 3.753230 2.486498 3.719712 1.397670 26 C 3.869846 6.254714 5.768851 10.311373 6.779076 27 C 4.880528 7.249790 6.575019 10.562583 7.396989 28 C 6.130257 8.536178 7.923464 11.900637 8.774651 29 C 6.575741 8.987575 8.560701 12.938534 9.562231 30 C 5.867741 8.211912 7.964558 12.743803 9.100189 31 C 4.528023 6.853839 6.612100 11.496468 7.769605 32 H 6.742752 7.914504 7.011088 8.798056 7.081383 33 H 5.746394 7.658101 7.228182 11.255245 8.074441 34 H 2.474106 4.225376 3.211213 7.113458 3.810176 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490691 1.079139 2.203808 6.596905 2.931261 37 H 4.821512 2.743972 2.723856 4.582882 2.157279 38 H 6.860838 5.069335 4.645773 2.670527 3.401931 39 H 6.182211 5.870262 4.631731 2.672863 3.401049 40 H 3.778538 4.019626 2.684244 4.593210 2.146479 41 H 4.904319 7.156600 6.307581 9.811071 6.943509 42 H 7.639393 10.053121 9.636628 13.957823 10.632568 43 H 6.506234 8.763131 8.656879 13.628125 9.867356 44 H 3.400089 5.170481 5.022250 9.879281 6.135979 45 H 2.558895 3.943992 3.543072 8.124840 4.482528 46 H 2.770012 4.799532 4.202647 8.595174 5.103889 47 H 2.686099 4.466775 4.388919 9.434103 5.580486 48 H 3.436651 5.700039 5.408253 10.257271 6.537451 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042203 9.084504 9.045277 7.945159 6.735455 27 C 8.719940 9.630806 9.394169 8.181367 7.095176 28 C 10.100129 11.012928 10.754776 9.521495 8.457552 29 C 10.849762 11.861611 11.730235 10.552599 9.408152 30 C 10.321282 11.431542 11.461748 10.378817 9.147420 31 C 8.966274 10.098755 10.187340 9.154923 7.893489 32 H 7.840329 8.276781 8.007427 7.256846 6.763192 33 H 9.082936 10.036298 10.088855 9.190139 8.144394 34 H 5.130296 6.017341 5.859939 4.746420 3.564673 35 H 6.797623 8.066601 8.396717 7.543976 6.170919 36 H 2.929302 4.245968 5.259989 5.268302 4.272718 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285358 9.081958 8.713658 7.448271 6.462973 42 H 11.926879 12.928199 12.768833 11.570976 10.447659 43 H 11.040688 12.203101 12.317362 11.281470 10.017614 44 H 7.090747 8.244607 8.557823 7.787012 6.556627 45 H 5.413426 6.511705 6.812632 6.099617 4.913815 46 H 6.457845 7.445118 7.323682 6.167811 4.937677 47 H 6.776718 7.932028 8.084715 7.119856 5.808022 48 H 7.837835 8.941698 8.944278 7.835637 6.553121 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660983 5.655548 6.493298 7.263079 7.268245 33 H 3.139863 3.619046 4.026059 4.049333 3.616191 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758639 4.033984 4.985818 5.040571 4.088538 36 H 7.308531 8.324965 9.605879 10.026605 9.206687 37 H 8.337300 9.155009 10.520316 11.155521 10.503047 38 H 10.059587 10.651293 12.034967 12.853463 12.377010 39 H 8.172541 8.225627 9.514297 10.638465 10.605576 40 H 5.921326 6.165152 7.505911 8.506515 8.338098 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899076 4.952536 4.021218 45 H 3.460110 4.490120 5.708639 6.124917 5.416834 46 H 3.319199 3.651098 4.734074 5.440770 5.224090 47 H 4.011039 4.727884 5.640797 5.965558 5.414586 48 H 2.674017 3.196307 3.933210 4.245557 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516398 0.000000 33 H 3.128576 4.158445 0.000000 34 H 4.437025 4.934848 4.911496 0.000000 35 H 2.822062 7.124884 4.814850 3.506072 0.000000 36 H 7.851679 8.718846 8.589418 5.264572 5.207349 37 H 9.126928 8.298070 9.263274 5.657347 6.806063 38 H 11.029197 9.025792 10.875308 7.038963 8.934048 39 H 9.456480 7.310662 9.459413 5.028717 8.083661 40 H 7.142024 6.411360 7.557664 2.781547 5.630641 41 H 3.363022 5.301002 4.159830 3.175947 4.518453 42 H 3.383933 8.049205 4.813677 6.931871 6.047474 43 H 2.131760 8.058603 4.140114 6.556103 4.556139 44 H 2.785538 5.155753 2.705627 3.635895 2.578560 45 H 4.092607 4.583712 3.796958 2.550769 3.021592 46 H 4.245163 7.382242 6.227239 2.679917 3.059485 47 H 4.435595 8.574527 6.848997 3.916091 2.519365 48 H 3.077752 7.890654 5.746817 3.777902 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318206 0.000000 38 H 4.710394 2.458442 0.000000 39 H 6.280030 4.949500 4.293819 0.000000 40 H 4.740675 4.289742 4.949693 2.472886 0.000000 41 H 8.232530 8.831841 10.124654 7.389838 5.487351 42 H 11.088050 12.237939 13.925125 11.616256 9.525933 43 H 9.708405 11.138177 13.116485 11.561494 9.251075 44 H 6.066340 7.098757 9.049580 8.302115 6.116759 45 H 4.852528 5.510584 7.327830 6.672136 4.604495 46 H 5.807938 6.890395 8.470669 6.393407 4.055687 47 H 5.354477 6.961443 8.862514 7.537787 5.147899 48 H 6.693418 8.112301 9.930214 8.103195 5.716270 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951106 4.496247 0.000000 45 H 4.572983 7.182441 6.060079 1.771719 0.000000 46 H 3.492025 6.395893 6.057933 4.764046 4.401445 47 H 4.896170 6.880265 5.993625 4.925800 4.822363 48 H 3.557671 5.141864 4.557520 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5211908344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1285 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3047 2476. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000006 -0.000000610 -0.000000575 2 9 0.000000079 -0.000000094 -0.000000079 3 9 0.000000671 0.000000863 0.000000431 4 8 0.000000065 0.000000225 0.000000119 5 7 -0.000000257 -0.000000005 0.000000447 6 7 -0.000000530 0.000000227 0.000000336 7 7 -0.000000483 0.000000500 0.000000807 8 7 0.000000075 -0.000000254 -0.000000191 9 7 -0.000000403 -0.000000149 0.000000075 10 6 -0.000000471 0.000000356 0.000000776 11 6 -0.000000265 0.000000341 0.000000532 12 6 -0.000000269 0.000000039 0.000000206 13 6 0.000000241 0.000000055 -0.000000074 14 6 0.000000141 -0.000000159 -0.000000286 15 6 0.000000598 -0.000000048 -0.000000409 16 6 -0.000000008 -0.000000267 -0.000000393 17 6 -0.000000236 -0.000000631 -0.000000428 18 6 -0.000000149 -0.000000381 -0.000000390 19 6 -0.000000198 -0.000000278 0.000000153 20 6 -0.000000169 -0.000000375 -0.000000183 21 6 -0.000000405 -0.000000455 -0.000000328 22 6 -0.000000468 -0.000000435 -0.000000154 23 6 -0.000000338 -0.000000220 -0.000000109 24 6 -0.000000033 -0.000000128 -0.000000056 25 6 -0.000000181 -0.000000104 -0.000000122 26 6 0.000000202 0.000000256 0.000000064 27 6 0.000000361 0.000000513 0.000000216 28 6 0.000000640 0.000000575 0.000000189 29 6 0.000000513 0.000000538 0.000000245 30 6 0.000000346 0.000000293 0.000000038 31 6 0.000000274 0.000000098 0.000000042 32 1 -0.000000577 0.000000461 0.000000887 33 1 -0.000000319 0.000000234 0.000000457 34 1 0.000000081 0.000000106 0.000000074 35 1 0.000000164 -0.000000228 -0.000000370 36 1 -0.000000292 -0.000000790 -0.000000612 37 1 -0.000000502 -0.000000669 -0.000000411 38 1 -0.000000568 -0.000000604 -0.000000221 39 1 0.000000023 0.000000074 0.000000092 40 1 0.000000094 0.000000003 -0.000000101 41 1 0.000000444 0.000000535 0.000000250 42 1 0.000000644 0.000000650 0.000000224 43 1 0.000000351 0.000000217 -0.000000015 44 1 -0.000000269 -0.000000097 0.000000027 45 1 -0.000000312 -0.000000151 0.000000064 46 1 0.000000541 0.000000071 -0.000000326 47 1 0.000000538 -0.000000191 -0.000000582 48 1 0.000000621 0.000000094 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000887 RMS 0.000000368 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 0.000000045 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 70 DE= -3.18D-11 DEPred=-8.93D-12 R= 3.57D+00 Trust test= 3.57D+00 RLast= 1.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00288 0.00314 0.00420 0.00782 Eigenvalues --- 0.01009 0.01143 0.01403 0.01504 0.01648 Eigenvalues --- 0.01823 0.01939 0.01998 0.02123 0.02130 Eigenvalues --- 0.02176 0.02181 0.02213 0.02224 0.02232 Eigenvalues --- 0.02237 0.02247 0.02248 0.02264 0.02269 Eigenvalues --- 0.02279 0.02283 0.02300 0.02310 0.02346 Eigenvalues --- 0.02510 0.02570 0.02629 0.03222 0.03463 Eigenvalues --- 0.04265 0.04768 0.04967 0.05116 0.05453 Eigenvalues --- 0.05591 0.05692 0.05984 0.06550 0.06800 Eigenvalues --- 0.07280 0.08239 0.08976 0.09450 0.12677 Eigenvalues --- 0.15359 0.15795 0.15902 0.15986 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16006 0.16013 Eigenvalues --- 0.16029 0.16064 0.16916 0.17069 0.17518 Eigenvalues --- 0.19059 0.19705 0.21171 0.21974 0.22060 Eigenvalues --- 0.22360 0.23007 0.23221 0.23566 0.23670 Eigenvalues --- 0.24051 0.24653 0.24940 0.24990 0.25032 Eigenvalues --- 0.25145 0.25281 0.25832 0.26020 0.26410 Eigenvalues --- 0.28018 0.28925 0.29506 0.30379 0.31080 Eigenvalues --- 0.32538 0.33593 0.34292 0.34555 0.34640 Eigenvalues --- 0.34733 0.34968 0.35009 0.35083 0.35476 Eigenvalues --- 0.35533 0.35565 0.35587 0.35606 0.35661 Eigenvalues --- 0.35873 0.35931 0.36102 0.36221 0.37366 Eigenvalues --- 0.39339 0.39894 0.40349 0.42361 0.42798 Eigenvalues --- 0.43402 0.43949 0.45656 0.46100 0.46917 Eigenvalues --- 0.47156 0.47262 0.47414 0.47776 0.48181 Eigenvalues --- 0.48420 0.48871 0.50144 0.51920 0.52270 Eigenvalues --- 0.53106 0.53960 0.55532 0.59536 0.63099 Eigenvalues --- 0.66085 1.03742 1.30520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.55512753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.20369588D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92415 A19 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 0.00000 0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 -0.00000 -0.00000 2.09373 A58 2.09652 0.00000 0.00000 -0.00000 -0.00000 2.09651 A59 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A60 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A61 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08219 -0.00000 0.00000 -0.00000 -0.00000 2.08219 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.10458 0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A70 2.08900 0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A72 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A73 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A74 2.13868 -0.00000 0.00000 -0.00000 -0.00000 2.13868 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A77 2.12373 -0.00000 0.00000 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3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 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 0.000033 0.000004 NO Predicted change in Energy=-1.888864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972943 7.928206 6.664834 2 9 0 -2.016162 10.804509 2.820272 3 9 0 2.344736 9.414244 -0.075978 4 8 0 1.087826 8.427466 4.442849 5 7 0 1.127862 11.183917 5.098873 6 7 0 2.113232 10.903750 5.981230 7 7 0 2.743697 12.571488 4.596205 8 7 0 -0.486052 7.382795 6.488522 9 7 0 3.760035 4.253315 12.002154 10 6 0 3.054922 11.759029 5.639461 11 6 0 1.526701 12.177246 4.283544 12 6 0 -0.105713 10.428687 5.104397 13 6 0 -0.056824 9.192872 4.166628 14 6 0 -1.345884 8.330518 4.365778 15 6 0 -1.351011 7.105465 3.440791 16 6 0 -1.469450 7.876115 5.796967 17 6 0 -2.189794 7.236965 8.030572 18 6 0 -0.870081 7.019975 7.764923 19 6 0 2.981398 4.724904 11.288180 20 6 0 0.124260 6.439269 8.684711 21 6 0 -0.111570 6.383566 10.062089 22 6 0 0.818893 5.820960 10.917634 23 6 0 2.013440 5.307988 10.404199 24 6 0 2.263984 5.367295 9.031241 25 6 0 1.324876 5.929084 8.183000 26 6 0 0.055934 9.654896 2.717218 27 6 0 1.166446 9.314382 1.949499 28 6 0 1.262916 9.758388 0.642232 29 6 0 0.289383 10.541641 0.048764 30 6 0 -0.823597 10.889376 0.803622 31 6 0 -0.916903 10.443659 2.108420 32 1 0 3.998563 11.804299 6.164319 33 1 0 0.904294 12.576080 3.495513 34 1 0 0.953507 8.014716 5.316066 35 1 0 -2.208345 8.957924 4.130494 36 1 0 -2.739656 7.013067 8.931716 37 1 0 -1.023477 6.799350 10.475490 38 1 0 0.630564 5.783583 11.984236 39 1 0 3.191700 4.971115 8.635003 40 1 0 1.514438 5.971003 7.117706 41 1 0 1.950171 8.707158 2.381132 42 1 0 0.405461 10.868389 -0.977347 43 1 0 -1.620078 11.499988 0.395494 44 1 0 -0.926499 11.086834 4.818669 45 1 0 -0.258428 10.105041 6.133489 46 1 0 -0.459432 6.501158 3.614691 47 1 0 -2.233420 6.489516 3.626981 48 1 0 -1.363279 7.411819 2.393479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895836 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655784 4.232945 4.793053 0.000000 5 N 5.465208 3.901392 5.602821 2.833724 0.000000 6 N 5.932146 5.201288 6.241955 3.090316 1.352036 7 N 7.649788 5.378885 5.653022 4.465237 2.188366 8 N 2.552095 5.244561 7.431878 2.784458 4.357107 9 N 9.344774 12.672393 13.210585 9.039211 10.129999 10 C 7.215383 5.880036 6.218411 4.049773 2.082438 11 C 6.631115 4.071541 5.225781 3.778735 1.345561 12 C 4.111980 3.001380 5.819801 2.422203 1.446413 13 C 4.042792 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993074 5.875741 2.436859 3.846913 15 C 3.701624 3.809251 5.599703 2.949531 5.052506 16 C 1.736779 4.211306 7.169751 2.945723 4.263206 17 C 1.719412 6.317020 9.540370 5.003183 5.931285 18 C 2.541084 6.331332 8.806094 4.104948 5.332731 19 C 8.190888 11.560392 12.310132 8.009566 9.135753 20 C 3.986164 7.617635 9.514760 4.782758 6.031346 21 C 4.702628 8.695753 10.862728 6.098519 7.015204 22 C 6.074934 9.921722 11.666165 6.984915 7.919265 23 C 6.761095 10.196341 11.260782 6.791583 7.966008 24 C 6.291546 9.298337 9.966231 5.639267 7.112481 25 C 4.977205 7.980673 9.022038 4.504090 6.096222 26 C 5.266804 2.371879 3.619181 2.355671 3.026420 27 C 6.425761 3.620458 2.345400 2.647564 3.662677 28 C 7.587081 4.073153 1.343352 4.030719 4.681027 29 C 7.825931 3.614677 2.347564 4.941177 5.159376 30 C 6.909561 2.344417 3.603893 4.791504 4.726958 31 C 5.596045 1.358424 4.058273 3.678795 3.697547 32 H 7.992278 6.954073 6.883954 4.779001 3.124255 33 H 6.832298 3.481878 4.982733 4.259357 2.135149 34 H 4.152550 4.778166 5.741806 0.975147 3.181417 35 H 2.840389 2.272332 6.215560 3.353162 4.125904 36 H 2.455739 7.228293 10.618628 6.066306 6.858891 37 H 4.426718 8.696498 11.380510 6.595537 7.263656 38 H 6.773530 10.779289 12.710973 8.004481 8.764653 39 H 7.115390 9.744814 9.815291 5.826388 7.440602 40 H 4.916535 7.368572 8.018379 3.656647 5.603535 41 H 6.572209 4.508162 2.587091 2.252231 3.767844 42 H 8.857834 4.504470 2.586076 5.983499 6.127142 43 H 7.341151 2.553453 4.504704 5.757970 5.456450 44 H 4.192039 2.293613 6.120140 3.357229 2.075655 45 H 3.519876 3.815270 6.768393 2.735858 2.038678 46 H 4.202092 4.644711 5.474529 2.605862 5.162416 47 H 3.441696 4.395127 6.574607 3.930899 5.958363 48 H 4.593707 3.481200 4.884393 3.352517 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405763 6.398021 0.000000 9 N 9.120952 11.183605 7.630402 0.000000 10 C 1.317228 1.358431 5.693051 9.864927 0.000000 11 C 2.201806 1.316914 5.647996 11.285097 2.085397 12 C 2.432743 3.601248 3.367183 10.032860 3.470694 13 C 3.305908 4.409365 2.975199 10.018139 4.293875 14 C 4.603986 5.896066 2.478615 10.050285 5.722242 15 C 5.734263 6.926689 3.180209 10.370849 6.775106 16 C 4.694266 6.421756 1.299494 8.886875 5.964207 17 C 6.013413 8.036874 2.302590 7.750878 7.326221 18 C 5.212045 7.342987 1.381418 6.859046 6.510136 19 C 8.191188 10.315421 6.490324 1.156906 9.021771 20 C 5.585374 7.821856 2.466975 5.385414 6.794275 21 C 6.483457 8.736064 3.729487 4.826090 7.647347 22 C 7.202649 9.446426 4.874346 3.504855 8.253460 23 C 7.133384 9.328692 5.087712 2.591600 8.087233 24 C 6.322786 8.473492 4.253276 3.507912 7.279012 25 C 5.496962 7.681124 2.874715 4.829508 6.591730 26 C 4.055353 4.388755 4.436093 11.362547 4.686237 27 C 4.435916 4.483471 5.202355 11.549761 4.812324 28 C 5.526282 5.073475 6.548392 12.868149 5.673284 29 C 6.217049 5.551860 7.214575 13.945322 6.355009 30 C 5.952546 5.471634 6.687910 13.800512 6.259757 31 C 4.938832 4.910877 5.360953 12.572990 5.474837 32 H 2.097375 2.149941 6.306075 9.547491 1.080732 33 H 3.230636 2.143583 6.153159 12.238734 3.144724 34 H 3.183382 4.948449 1.961201 8.168752 4.305858 35 H 5.087975 6.147963 3.317774 10.941570 6.150216 36 H 6.884279 8.930837 3.344343 7.699988 8.181701 37 H 6.847146 9.059534 4.065113 5.629830 8.038590 38 H 8.028106 10.252998 5.831567 3.483623 9.046526 39 H 6.588001 8.618484 4.893816 3.489406 7.420765 40 H 5.097266 7.171851 2.528040 5.643669 6.169242 41 H 4.220464 4.524299 4.955782 10.755297 4.599033 42 H 7.165161 6.279521 8.287543 14.949242 7.182969 43 H 6.744891 6.151147 7.440583 14.702872 7.030073 44 H 3.259607 3.965353 4.086846 10.966452 4.120348 45 H 2.507168 4.178439 2.754721 9.210428 3.736045 46 H 5.621559 6.933420 3.006143 9.654338 6.640451 47 H 6.627317 7.918426 3.469821 10.538768 7.732038 48 H 6.095216 6.952800 4.188048 11.338039 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380489 1.552108 0.000000 14 C 4.801648 2.546742 1.563647 0.000000 15 C 5.891894 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975745 2.527324 1.506669 2.481832 17 C 7.229034 4.805516 4.827546 3.916472 4.667648 18 C 6.667983 4.391125 4.281425 3.673975 4.351634 19 C 10.330464 8.961170 8.939242 8.924431 9.274608 20 C 7.366239 5.365351 5.294166 4.938757 5.488072 21 C 8.345193 6.398574 6.530824 6.145088 6.774876 22 C 9.214907 7.475278 7.596892 7.342408 7.890604 23 C 9.213362 7.668134 7.634502 7.542100 7.939742 24 C 8.334246 6.830319 6.609513 6.601392 6.880593 25 C 7.367904 5.636560 5.356552 5.241280 5.570708 26 C 3.313425 2.514658 1.525440 2.537088 3.000441 27 C 3.711271 3.579587 2.535115 3.621904 3.666177 28 C 4.379453 4.715226 3.805638 4.765442 4.658599 29 C 4.705265 5.072305 4.346934 5.118572 5.099416 30 C 4.392308 4.384548 3.843940 4.416956 4.642285 31 C 3.702389 3.103890 2.557425 3.121707 3.620387 32 H 3.128339 4.456548 5.220774 6.623067 7.623292 33 H 1.080487 2.867039 3.580535 4.883181 5.917517 34 H 4.326813 2.644619 1.931329 2.507982 3.107120 35 H 4.933359 2.744576 2.164613 1.092171 2.154603 36 H 8.153285 5.766497 5.886868 4.952380 5.664551 37 H 8.588677 6.546985 6.816532 6.306901 7.048970 38 H 10.049012 8.333743 8.556328 8.272492 8.869299 39 H 8.581127 7.288567 6.952878 7.078243 7.222985 40 H 6.822762 5.152596 4.643077 4.617559 4.797656 41 H 3.979951 3.821844 2.729825 3.865832 3.819175 42 H 5.535997 6.119007 5.429691 6.169034 6.063393 43 H 5.047556 5.061102 4.689136 5.087620 5.353322 44 H 2.737434 1.090178 2.183709 2.824584 4.234390 45 H 3.301971 1.089541 2.177439 2.730621 4.176339 46 H 6.050625 4.215427 2.777058 2.167138 1.091028 47 H 6.849807 4.714548 3.512396 2.173207 1.092111 48 H 5.885033 4.246415 2.832495 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718348 3.028922 2.501465 3.717648 1.398531 22 C 5.973392 4.403680 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540148 4.932864 3.762615 2.453798 2.418187 25 C 4.158406 3.753224 2.486497 3.719713 1.397670 26 C 3.869846 6.254711 5.768850 10.311380 6.779077 27 C 4.880529 7.249790 6.575020 10.562591 7.396992 28 C 6.130258 8.536178 7.923465 11.900645 8.774654 29 C 6.575740 8.987572 8.560700 12.938541 9.562233 30 C 5.867739 8.211906 7.964555 12.743809 9.100189 31 C 4.528020 6.853832 6.612097 11.496474 7.769605 32 H 6.742755 7.914493 7.011090 8.798092 7.081394 33 H 5.746391 7.658086 7.228178 11.255265 8.074445 34 H 2.474105 4.225374 3.211212 7.113463 3.810177 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596899 2.931258 37 H 4.821503 2.743980 2.723854 4.582883 2.157278 38 H 6.860834 5.069339 4.645772 2.670527 3.401931 39 H 6.182216 5.870255 4.631731 2.672863 3.401049 40 H 3.778543 4.019616 2.684243 4.593211 2.146479 41 H 4.904321 7.156602 6.307584 9.811080 6.943513 42 H 7.639393 10.053118 9.636627 13.957830 10.632570 43 H 6.506232 8.763125 8.656875 13.628131 9.867355 44 H 3.400085 5.170467 5.022245 9.879292 6.135979 45 H 2.558892 3.943977 3.543068 8.124851 4.482529 46 H 2.770012 4.799538 4.202645 8.595163 5.103884 47 H 2.686102 4.466788 4.388923 9.434095 5.580485 48 H 3.436651 5.700045 5.408252 10.257263 6.537447 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042188 9.084492 9.045281 7.945180 6.735477 27 C 8.719926 9.630796 9.394176 8.181391 7.095200 28 C 10.100116 11.012919 10.754783 9.521518 8.457575 29 C 10.849748 11.861600 11.730240 10.552621 9.408173 30 C 10.321266 11.431530 11.461752 10.378837 9.147440 31 C 8.966257 10.098742 10.187344 9.154942 7.893508 32 H 7.840290 8.276754 8.007457 7.256930 6.763270 33 H 9.082903 10.036275 10.088870 9.190191 8.144444 34 H 5.130280 6.017330 5.859943 4.746442 3.564700 35 H 6.797618 8.066597 8.396718 7.543982 6.170926 36 H 2.929310 4.245971 5.259983 5.268291 4.272707 37 H 1.084137 2.132386 3.384096 3.865751 3.395237 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141938 1.082839 41 H 8.285346 9.081949 8.713666 7.448297 6.462999 42 H 11.926865 12.928188 12.768839 11.570998 10.447680 43 H 11.040671 12.203089 12.317365 11.281489 10.017633 44 H 7.090719 8.244587 8.557830 7.787046 6.556661 45 H 5.413395 6.511684 6.812641 6.099653 4.913854 46 H 6.457846 7.445117 7.323672 6.167792 4.937658 47 H 6.776731 7.932037 8.084709 7.119835 5.808000 48 H 7.837835 8.941696 8.944270 7.835624 6.553108 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660986 5.655553 6.493301 7.263080 7.268245 33 H 3.139868 3.619054 4.026066 4.049337 3.616193 34 H 3.201537 3.615003 4.998084 5.879701 5.637723 35 H 2.758637 4.033983 4.985817 5.040568 4.088535 36 H 7.308527 8.324965 9.605879 10.026602 9.206681 37 H 8.337268 9.154980 10.520288 11.155490 10.503014 38 H 10.059566 10.651274 12.034948 12.853443 12.376988 39 H 8.172576 8.225666 9.514335 10.638501 10.605610 40 H 5.921367 6.165196 7.505952 8.506552 8.338133 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726118 3.969149 4.899075 4.952534 4.021217 45 H 3.460110 4.490120 5.708638 6.124915 5.416833 46 H 3.319205 3.651105 4.734083 5.440778 5.224096 47 H 4.011039 4.727885 5.640799 5.965559 5.414585 48 H 2.674016 3.196306 3.933211 4.245559 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516399 0.000000 33 H 3.128578 4.158446 0.000000 34 H 4.437025 4.934860 4.911504 0.000000 35 H 2.822059 7.124886 4.814849 3.506071 0.000000 36 H 7.851672 8.718830 8.589399 5.264569 5.207350 37 H 9.126894 8.297987 9.263206 5.657317 6.806051 38 H 11.029175 9.025734 10.875263 7.038944 8.934042 39 H 9.456513 7.310795 9.459496 5.028753 8.083671 40 H 7.142059 6.411487 7.557751 2.781602 5.630652 41 H 3.363022 5.301009 4.159839 3.175949 4.518452 42 H 3.383933 8.049205 4.813680 6.931872 6.047471 43 H 2.131760 8.058602 4.140114 6.556103 4.556136 44 H 2.785537 5.155751 2.705623 3.635897 2.578560 45 H 4.092606 4.583711 3.796955 2.550770 3.021596 46 H 4.245167 7.382251 6.227248 2.679912 3.059485 47 H 4.435594 8.574533 6.848999 3.916088 2.519363 48 H 3.077753 7.890656 5.746821 3.777895 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318228 0.000000 38 H 4.710403 2.458445 0.000000 39 H 6.280016 4.949500 4.293819 0.000000 40 H 4.740659 4.289741 4.949694 2.472888 0.000000 41 H 8.232532 8.831815 10.124636 7.389879 5.487399 42 H 11.088048 12.237909 13.925105 11.616292 9.525970 43 H 9.708399 11.138144 13.116463 11.561526 9.251108 44 H 6.066323 7.098701 9.049545 8.302168 6.116819 45 H 4.852512 5.510523 7.327793 6.672193 4.604564 46 H 5.807945 6.890401 8.470672 6.393381 4.055655 47 H 5.354493 6.961467 8.862531 7.537755 5.147859 48 H 6.693427 8.112304 9.930215 8.103177 5.716251 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458664 5.951104 4.496245 0.000000 45 H 4.572983 7.182439 6.060078 1.771719 0.000000 46 H 3.492033 6.395902 6.057939 4.764047 4.401445 47 H 4.896173 6.880266 5.993623 4.925799 4.822364 48 H 3.557669 5.141866 4.557523 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208169202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000021 0.000010 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3158 1611. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3143 1520. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000192 -0.000000571 -0.000000496 2 9 0.000000070 -0.000000059 -0.000000193 3 9 0.000000799 0.000000799 0.000000320 4 8 0.000000316 0.000000146 0.000000114 5 7 -0.000000382 0.000000257 0.000000385 6 7 -0.000000390 0.000000277 0.000000589 7 7 -0.000000224 0.000000426 0.000000762 8 7 -0.000000099 -0.000000145 -0.000000414 9 7 -0.000000453 -0.000000119 0.000000029 10 6 -0.000000517 0.000000352 0.000000681 11 6 -0.000000593 0.000000077 0.000000643 12 6 -0.000000093 -0.000000059 0.000000013 13 6 -0.000000122 0.000000116 0.000000083 14 6 0.000000248 -0.000000081 -0.000000257 15 6 0.000000385 -0.000000019 -0.000000366 16 6 0.000000191 -0.000000395 -0.000000237 17 6 -0.000000282 -0.000000587 -0.000000594 18 6 -0.000000108 -0.000000409 -0.000000265 19 6 -0.000000219 -0.000000254 0.000000118 20 6 -0.000000205 -0.000000335 -0.000000227 21 6 -0.000000397 -0.000000554 -0.000000226 22 6 -0.000000571 -0.000000424 -0.000000219 23 6 -0.000000271 -0.000000267 -0.000000036 24 6 -0.000000105 -0.000000042 -0.000000103 25 6 0.000000068 -0.000000131 -0.000000170 26 6 0.000000305 0.000000204 0.000000082 27 6 0.000000494 0.000000412 0.000000201 28 6 0.000000400 0.000000662 0.000000407 29 6 0.000000569 0.000000521 0.000000105 30 6 0.000000382 0.000000296 0.000000086 31 6 0.000000188 0.000000197 -0.000000022 32 1 -0.000000571 0.000000461 0.000000867 33 1 -0.000000274 0.000000368 0.000000465 34 1 0.000000134 0.000000112 -0.000000007 35 1 0.000000110 -0.000000243 -0.000000308 36 1 -0.000000315 -0.000000771 -0.000000637 37 1 -0.000000492 -0.000000741 -0.000000341 38 1 -0.000000620 -0.000000619 -0.000000196 39 1 0.000000083 0.000000103 0.000000058 40 1 0.000000156 0.000000011 -0.000000046 41 1 0.000000428 0.000000546 0.000000269 42 1 0.000000627 0.000000648 0.000000262 43 1 0.000000318 0.000000230 0.000000009 44 1 -0.000000281 -0.000000142 0.000000096 45 1 -0.000000348 -0.000000149 0.000000044 46 1 0.000000614 0.000000062 -0.000000310 47 1 0.000000609 -0.000000185 -0.000000604 48 1 0.000000631 0.000000018 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000867 RMS 0.000000373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000052 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 71 DE= -5.91D-12 DEPred=-1.89D-11 R= 3.13D-01 Trust test= 3.13D-01 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00245 0.00258 0.00305 0.00364 0.00794 Eigenvalues --- 0.01006 0.01155 0.01412 0.01629 0.01676 Eigenvalues --- 0.01823 0.01939 0.01993 0.02123 0.02130 Eigenvalues --- 0.02176 0.02181 0.02212 0.02225 0.02232 Eigenvalues --- 0.02237 0.02246 0.02248 0.02264 0.02272 Eigenvalues --- 0.02278 0.02293 0.02302 0.02315 0.02357 Eigenvalues --- 0.02511 0.02592 0.02635 0.03224 0.03458 Eigenvalues --- 0.04345 0.04770 0.04962 0.05126 0.05479 Eigenvalues --- 0.05592 0.05690 0.05982 0.06537 0.06875 Eigenvalues --- 0.07279 0.08239 0.09053 0.09519 0.12740 Eigenvalues --- 0.15551 0.15804 0.15918 0.15997 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16008 0.16017 Eigenvalues --- 0.16031 0.16074 0.16916 0.17190 0.17507 Eigenvalues --- 0.19154 0.19790 0.21174 0.22031 0.22274 Eigenvalues --- 0.22467 0.23002 0.23347 0.23582 0.23714 Eigenvalues --- 0.24102 0.24652 0.24955 0.24992 0.25038 Eigenvalues --- 0.25158 0.25411 0.25864 0.26104 0.26741 Eigenvalues --- 0.28140 0.28916 0.29508 0.30437 0.31078 Eigenvalues --- 0.32681 0.33815 0.34329 0.34592 0.34729 Eigenvalues --- 0.34790 0.34968 0.35056 0.35113 0.35479 Eigenvalues --- 0.35533 0.35569 0.35595 0.35616 0.35661 Eigenvalues --- 0.35893 0.35943 0.36103 0.36250 0.37518 Eigenvalues --- 0.39378 0.39952 0.40518 0.42429 0.42805 Eigenvalues --- 0.43424 0.44182 0.46094 0.46131 0.46921 Eigenvalues --- 0.47169 0.47265 0.47422 0.47916 0.48229 Eigenvalues --- 0.48472 0.48941 0.50289 0.51936 0.52291 Eigenvalues --- 0.53111 0.53939 0.55551 0.59602 0.63114 Eigenvalues --- 0.66458 1.03129 1.30716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.19429986D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44752891D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 -0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96172 0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20805 -0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85277 0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 0.00000 0.00000 -0.00000 -0.00000 1.92415 A19 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.047160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972956 7.928192 6.664833 2 9 0 -2.016158 10.804526 2.820274 3 9 0 2.344720 9.414217 -0.075984 4 8 0 1.087818 8.427463 4.442847 5 7 0 1.127877 11.183909 5.098874 6 7 0 2.113242 10.903732 5.981235 7 7 0 2.743739 12.571442 4.596190 8 7 0 -0.486058 7.382810 6.488528 9 7 0 3.760052 4.253349 12.002155 10 6 0 3.054949 11.758989 5.639455 11 6 0 1.526735 12.177220 4.283534 12 6 0 -0.105706 10.428692 5.104397 13 6 0 -0.056829 9.192876 4.166629 14 6 0 -1.345894 8.330531 4.365785 15 6 0 -1.351036 7.105480 3.440796 16 6 0 -1.469458 7.876124 5.796972 17 6 0 -2.189805 7.236949 8.030569 18 6 0 -0.870088 7.019975 7.764925 19 6 0 2.981411 4.724931 11.288181 20 6 0 0.124257 6.439275 8.684713 21 6 0 -0.111610 6.383489 10.062082 22 6 0 0.818858 5.820890 10.917626 23 6 0 2.013447 5.308008 10.404201 24 6 0 2.264028 5.367397 9.031253 25 6 0 1.324915 5.929177 8.183012 26 6 0 0.055928 9.654896 2.717218 27 6 0 1.166435 9.314371 1.949498 28 6 0 1.262905 9.758372 0.642229 29 6 0 0.289378 10.541632 0.048761 30 6 0 -0.823597 10.889379 0.803621 31 6 0 -0.916903 10.443666 2.108421 32 1 0 3.998591 11.804246 6.164311 33 1 0 0.904336 12.576060 3.495500 34 1 0 0.953502 8.014719 5.316067 35 1 0 -2.208353 8.957944 4.130507 36 1 0 -2.739671 7.013043 8.931709 37 1 0 -1.023552 6.799200 10.475479 38 1 0 0.630499 5.783449 11.984220 39 1 0 3.191777 4.971287 8.635021 40 1 0 1.514506 5.971158 7.117726 41 1 0 1.950157 8.707142 2.381129 42 1 0 0.405455 10.868376 -0.977351 43 1 0 -1.620074 11.499996 0.395494 44 1 0 -0.926486 11.086847 4.818668 45 1 0 -0.258427 10.105048 6.133489 46 1 0 -0.459457 6.501169 3.614688 47 1 0 -2.233445 6.489533 3.626993 48 1 0 -1.363311 7.411833 2.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895855 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655789 4.232947 4.793050 0.000000 5 N 5.465231 3.901398 5.602827 2.833721 0.000000 6 N 5.932163 5.201293 6.241966 3.090314 1.352037 7 N 7.649814 5.378892 5.653007 4.465216 2.188366 8 N 2.552095 5.244563 7.431874 2.784456 4.357096 9 N 9.344778 12.672390 13.210570 9.039203 10.129970 10 C 7.215403 5.880043 6.218410 4.049758 2.082438 11 C 6.631142 4.071548 5.225771 3.778718 1.345561 12 C 4.112005 3.001382 5.819802 2.422203 1.446413 13 C 4.042802 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993077 5.875740 2.436860 3.846912 15 C 3.701608 3.809249 5.599698 2.949534 5.052506 16 C 1.736779 4.211313 7.169749 2.945723 4.263207 17 C 1.719411 6.317035 9.540367 5.003187 5.931302 18 C 2.541086 6.331341 8.806091 4.104950 5.332733 19 C 8.190892 11.560390 12.310119 8.009558 9.135727 20 C 3.986166 7.617640 9.514754 4.782757 6.031339 21 C 4.702628 8.695783 10.862746 6.098545 7.015254 22 C 6.074934 9.921746 11.666178 6.984935 7.919302 23 C 6.761099 10.196341 11.260771 6.791577 7.965987 24 C 6.291551 9.298313 9.966194 5.639232 7.112402 25 C 4.977210 7.980648 9.022002 4.504051 6.096141 26 C 5.266812 2.371879 3.619182 2.355670 3.026424 27 C 6.425764 3.620458 2.345400 2.647561 3.662681 28 C 7.587084 4.073153 1.343353 4.030717 4.681033 29 C 7.825938 3.614677 2.347564 4.941175 5.159384 30 C 6.909571 2.344417 3.603893 4.791504 4.726965 31 C 5.596057 1.358424 4.058273 3.678794 3.697553 32 H 7.992295 6.954080 6.883954 4.778986 3.124255 33 H 6.832330 3.481888 4.982715 4.259342 2.135149 34 H 4.152557 4.778168 5.741803 0.975147 3.181407 35 H 2.840390 2.272337 6.215563 3.353164 4.125904 36 H 2.455737 7.228309 10.618625 6.066311 6.858912 37 H 4.426717 8.696555 11.380551 6.595587 7.263759 38 H 6.773528 10.779328 12.711001 8.004514 8.764721 39 H 7.115396 9.744770 9.815230 5.826330 7.440477 40 H 4.916545 7.368523 8.018315 3.656566 5.603394 41 H 6.572208 4.508162 2.587092 2.252228 3.767845 42 H 8.857840 4.504469 2.586076 5.983497 6.127150 43 H 7.341163 2.553452 4.504704 5.757969 5.456457 44 H 4.192072 2.293615 6.120139 3.357229 2.075655 45 H 3.519900 3.815269 6.768395 2.735861 2.038678 46 H 4.202078 4.644706 5.474515 2.605861 5.162412 47 H 3.441670 4.395130 6.574603 3.930900 5.958362 48 H 4.593692 3.481196 4.884394 3.352525 5.268179 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405746 6.398002 0.000000 9 N 9.120913 11.183554 7.630403 0.000000 10 C 1.317228 1.358431 5.693030 9.864875 0.000000 11 C 2.201806 1.316914 5.647982 11.285059 2.085397 12 C 2.432743 3.601248 3.367178 10.032847 3.470694 13 C 3.305908 4.409355 2.975196 10.018132 4.293869 14 C 4.603983 5.896058 2.478615 10.050286 5.722235 15 C 5.734263 6.926677 3.180216 10.370860 6.775097 16 C 4.694262 6.421753 1.299494 8.886876 5.964202 17 C 6.013425 8.036891 2.302590 7.750882 7.326234 18 C 5.212041 7.342984 1.381418 6.859048 6.510130 19 C 8.191152 10.315375 6.490325 1.156906 9.021723 20 C 5.585359 7.821840 2.466975 5.385416 6.794255 21 C 6.483508 8.736117 3.729495 4.826090 7.647399 22 C 7.202685 9.446463 4.874352 3.504855 8.253496 23 C 7.133352 9.328654 5.087712 2.591600 8.087192 24 C 6.322686 8.473380 4.253270 3.507912 7.278894 25 C 5.496860 7.681017 2.874707 4.829508 6.591616 26 C 4.055359 4.388747 4.436091 11.362539 4.686235 27 C 4.435923 4.483456 5.202352 11.549749 4.812320 28 C 5.526292 5.073463 6.548388 12.868137 5.673284 29 C 6.217060 5.551857 7.214573 13.945311 6.355013 30 C 5.952555 5.471636 6.687909 13.800503 6.259763 31 C 4.938839 4.910878 5.360952 12.572983 5.474841 32 H 2.097375 2.149941 6.306052 9.547427 1.080732 33 H 3.230637 2.143582 6.153150 12.238702 3.144724 34 H 3.183369 4.948423 1.961200 8.168745 4.305835 35 H 5.087972 6.147962 3.317772 10.941568 6.150213 36 H 6.884296 8.930863 3.344343 7.699997 8.181721 37 H 6.847254 9.059652 4.065129 5.629828 8.038706 38 H 8.028179 10.253078 5.831576 3.483624 9.046606 39 H 6.587847 8.618309 4.893807 3.489407 7.420582 40 H 5.097096 7.171674 2.528024 5.643668 6.169055 41 H 4.220469 4.524276 4.955777 10.755283 4.599024 42 H 7.165173 6.279519 8.287541 14.949230 7.182975 43 H 6.744900 6.151154 7.440583 14.702864 7.030081 44 H 3.259607 3.965359 4.086845 10.966441 4.120351 45 H 2.507167 4.178442 2.754714 9.210418 3.736047 46 H 5.621555 6.933399 3.006153 9.654354 6.640437 47 H 6.627314 7.918416 3.469826 10.538779 7.732029 48 H 6.095222 6.952793 4.188055 11.338052 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380481 1.552108 0.000000 14 C 4.801643 2.546742 1.563646 0.000000 15 C 5.891886 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975749 2.527325 1.506669 2.481831 17 C 7.229054 4.805536 4.827553 3.916471 4.667637 18 C 6.667985 4.391132 4.281427 3.673976 4.351634 19 C 10.330430 8.961159 8.939235 8.924432 9.274619 20 C 7.366229 5.365351 5.294165 4.938758 5.488076 21 C 8.345245 6.398620 6.530851 6.145098 6.774871 22 C 9.214944 7.475312 7.596912 7.342416 7.890602 23 C 9.213334 7.668125 7.634497 7.542101 7.939752 24 C 8.334155 6.830267 6.609480 6.601385 6.880612 25 C 7.367815 5.636504 5.356517 5.241273 5.570728 26 C 3.313418 2.514659 1.525440 2.537088 3.000439 27 C 3.711259 3.579588 2.535115 3.621903 3.666174 28 C 4.379444 4.715227 3.805638 4.765441 4.658594 29 C 4.705263 5.072307 4.346935 5.118572 5.099412 30 C 4.392310 4.384550 3.843941 4.416957 4.642281 31 C 3.702390 3.103891 2.557426 3.121709 3.620384 32 H 3.128339 4.456548 5.220768 6.623059 7.623283 33 H 1.080487 2.867041 3.580529 4.883180 5.917511 34 H 4.326793 2.644616 1.931329 2.507986 3.107129 35 H 4.933359 2.744574 2.164614 1.092171 2.154604 36 H 8.153311 5.766520 5.886875 4.952378 5.664537 37 H 8.588786 6.547074 6.816584 6.306920 7.048959 38 H 10.049085 8.333801 8.556362 8.272503 8.869292 39 H 8.580984 7.288483 6.952825 7.078231 7.223012 40 H 6.822610 5.152494 4.643009 4.617544 4.797690 41 H 3.979934 3.821845 2.729824 3.865830 3.819173 42 H 5.535996 6.119009 5.429691 6.169035 6.063388 43 H 5.047562 5.061103 4.689136 5.087621 5.353318 44 H 2.737440 1.090178 2.183709 2.824586 4.234390 45 H 3.301974 1.089541 2.177438 2.730618 4.176338 46 H 6.050609 4.215426 2.777055 2.167137 1.091028 47 H 6.849801 4.714549 3.512396 2.173208 1.092111 48 H 5.885029 4.246417 2.832499 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607855 5.702158 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718354 3.028917 2.501466 3.717648 1.398531 22 C 5.973397 4.403678 3.772250 2.452564 2.418837 23 C 6.320791 5.198296 4.267480 1.434696 2.793823 24 C 5.540144 4.932872 3.762617 2.453798 2.418188 25 C 4.158401 3.753234 2.486498 3.719713 1.397671 26 C 3.869847 6.254716 5.768852 10.311372 6.779076 27 C 4.880527 7.249790 6.575019 10.562580 7.396988 28 C 6.130257 8.536179 7.923464 11.900634 8.774649 29 C 6.575741 8.987576 8.560702 12.938532 9.562231 30 C 5.867742 8.211914 7.964559 12.743802 9.100190 31 C 4.528024 6.853842 6.612102 11.496468 7.769606 32 H 6.742747 7.914503 7.011080 8.798034 7.081370 33 H 5.746396 7.658111 7.228184 11.255236 8.074440 34 H 2.474108 4.225379 3.211215 7.113456 3.810176 35 H 2.119766 4.262938 4.330781 9.802262 5.703117 36 H 3.490691 1.079139 2.203809 6.596908 2.931262 37 H 4.821516 2.743968 2.723857 4.582881 2.157279 38 H 6.860841 5.069333 4.645773 2.670528 3.401931 39 H 6.182209 5.870266 4.631732 2.672864 3.401050 40 H 3.778535 4.019631 2.684245 4.593210 2.146479 41 H 4.904318 7.156599 6.307580 9.811068 6.943507 42 H 7.639394 10.053122 9.636628 13.957820 10.632568 43 H 6.506235 8.763134 8.656880 13.628125 9.867357 44 H 3.400094 5.170492 5.022256 9.879283 6.135983 45 H 2.558895 3.943999 3.543076 8.124842 4.482531 46 H 2.770012 4.799529 4.202648 8.595178 5.103891 47 H 2.686098 4.466768 4.388917 9.434105 5.580485 48 H 3.436651 5.700035 5.408253 10.257275 6.537453 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042213 9.084511 9.045276 7.945148 6.735444 27 C 8.719948 9.630812 9.394167 8.181355 7.095164 28 C 10.100136 11.012935 10.754773 9.521483 8.457540 29 C 10.849771 11.861618 11.730233 10.552588 9.408141 30 C 10.321292 11.431550 11.461747 10.378807 9.147410 31 C 8.966284 10.098763 10.187340 9.154913 7.893479 32 H 7.840342 8.276790 8.007407 7.256797 6.763145 33 H 9.082955 10.036313 10.088848 9.190111 8.144366 34 H 5.130305 6.017348 5.859938 4.746409 3.564660 35 H 6.797626 8.066603 8.396717 7.543973 6.170915 36 H 2.929298 4.245966 5.259992 5.268307 4.272724 37 H 1.084136 2.132383 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285365 9.081963 8.713655 7.448258 6.462960 42 H 11.926888 12.928206 12.768832 11.570965 10.447648 43 H 11.040698 12.203110 12.317362 11.281460 10.017605 44 H 7.090768 8.244623 8.557825 7.787000 6.556613 45 H 5.413446 6.511722 6.812634 6.099603 4.913798 46 H 6.457843 7.445118 7.323686 6.167819 4.937686 47 H 6.776710 7.932022 8.084716 7.119865 5.808031 48 H 7.837834 8.941698 8.944281 7.835642 6.553126 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660985 5.655549 6.493302 7.263085 7.268251 33 H 3.139859 3.619038 4.026051 4.049330 3.616193 34 H 3.201536 3.615000 4.998082 5.879699 5.637723 35 H 2.758640 4.033986 4.985820 5.040573 4.088540 36 H 7.308533 8.324966 9.605880 10.026607 9.206689 37 H 8.337319 9.155025 10.520332 11.155538 10.503065 38 H 10.059600 10.651304 12.034979 12.853476 12.377023 39 H 8.172523 8.225607 9.514277 10.638446 10.605559 40 H 5.921304 6.165129 7.505889 8.506494 8.338078 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969148 4.899074 4.952534 4.021217 45 H 3.460110 4.490121 5.708640 6.124917 5.416833 46 H 3.319196 3.651094 4.734070 5.440766 5.224086 47 H 4.011039 4.727884 5.640797 5.965558 5.414586 48 H 2.674018 3.196309 3.933211 4.245556 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516403 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437025 4.934836 4.911488 0.000000 35 H 2.822064 7.124882 4.814855 3.506073 0.000000 36 H 7.851682 8.718847 8.589430 5.264575 5.207348 37 H 9.126947 8.298106 9.263313 5.657363 6.806070 38 H 11.029210 9.025817 10.875335 7.038974 8.934053 39 H 9.456463 7.310588 9.459368 5.028699 8.083655 40 H 7.142004 6.411287 7.557616 2.781518 5.630635 41 H 3.363022 5.301000 4.159818 3.175946 4.518454 42 H 3.383933 8.049212 4.813674 6.931871 6.047476 43 H 2.131760 8.058611 4.140120 6.556103 4.556141 44 H 2.785537 5.155754 2.705631 3.635895 2.578561 45 H 4.092606 4.583712 3.796959 2.550770 3.021588 46 H 4.245159 7.382235 6.227233 2.679921 3.059485 47 H 4.435595 8.574522 6.848997 3.916094 2.519366 48 H 3.077751 7.890654 5.746816 3.777908 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318194 0.000000 38 H 4.710389 2.458441 0.000000 39 H 6.280037 4.949500 4.293819 0.000000 40 H 4.740683 4.289743 4.949693 2.472886 0.000000 41 H 8.232530 8.831856 10.124664 7.389817 5.487326 42 H 11.088052 12.237956 13.925138 11.616237 9.525913 43 H 9.708409 11.138196 13.116499 11.561477 9.251057 44 H 6.066352 7.098792 9.049606 8.302091 6.116730 45 H 4.852536 5.510619 7.327855 6.672112 4.604461 46 H 5.807934 6.890391 8.470667 6.393418 4.055702 47 H 5.354469 6.961429 8.862504 7.537801 5.147919 48 H 6.693414 8.112299 9.930213 8.103202 5.716279 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458662 5.951104 4.496245 0.000000 45 H 4.572984 7.182441 6.060078 1.771718 0.000000 46 H 3.492022 6.395889 6.057929 4.764045 4.401445 47 H 4.896171 6.880265 5.993625 4.925802 4.822361 48 H 3.557674 5.141863 4.557517 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5213257820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000035 -0.000015 0.000022 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3072. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2860 40. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000150 -0.000000652 -0.000000598 2 9 0.000000078 -0.000000099 -0.000000041 3 9 0.000000640 0.000000877 0.000000461 4 8 -0.000000050 0.000000323 0.000000050 5 7 -0.000000124 -0.000000075 0.000000504 6 7 -0.000000596 0.000000166 0.000000195 7 7 -0.000000523 0.000000492 0.000000867 8 7 0.000000156 -0.000000303 -0.000000066 9 7 -0.000000319 -0.000000202 0.000000144 10 6 -0.000000477 0.000000396 0.000000802 11 6 -0.000000215 0.000000448 0.000000473 12 6 -0.000000372 0.000000041 0.000000311 13 6 0.000000413 0.000000059 -0.000000164 14 6 0.000000158 -0.000000243 -0.000000276 15 6 0.000000739 -0.000000045 -0.000000426 16 6 -0.000000148 -0.000000177 -0.000000472 17 6 -0.000000204 -0.000000674 -0.000000377 18 6 -0.000000221 -0.000000358 -0.000000441 19 6 -0.000000444 -0.000000107 -0.000000054 20 6 -0.000000129 -0.000000402 -0.000000126 21 6 -0.000000385 -0.000000512 -0.000000373 22 6 -0.000000206 -0.000000576 -0.000000201 23 6 -0.000000390 -0.000000202 -0.000000116 24 6 0.000000001 -0.000000147 0.000000186 25 6 -0.000000233 -0.000000059 -0.000000045 26 6 0.000000194 0.000000246 0.000000081 27 6 0.000000321 0.000000552 0.000000177 28 6 0.000000662 0.000000548 0.000000136 29 6 0.000000533 0.000000545 0.000000301 30 6 0.000000342 0.000000302 -0.000000005 31 6 0.000000281 0.000000062 0.000000082 32 1 -0.000000595 0.000000457 0.000000884 33 1 -0.000000344 0.000000180 0.000000457 34 1 -0.000000037 0.000000083 0.000000129 35 1 0.000000200 -0.000000202 -0.000000418 36 1 -0.000000283 -0.000000806 -0.000000590 37 1 -0.000000541 -0.000000635 -0.000000446 38 1 -0.000000549 -0.000000601 -0.000000293 39 1 -0.000000055 0.000000103 0.000000118 40 1 0.000000061 0.000000012 -0.000000143 41 1 0.000000451 0.000000521 0.000000232 42 1 0.000000641 0.000000649 0.000000217 43 1 0.000000372 0.000000211 -0.000000029 44 1 -0.000000251 -0.000000070 0.000000003 45 1 -0.000000286 -0.000000131 0.000000098 46 1 0.000000486 0.000000080 -0.000000343 47 1 0.000000485 -0.000000208 -0.000000566 48 1 0.000000613 0.000000132 -0.000000300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000884 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000069 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 72 DE= 2.09D-11 DEPred=-3.05D-11 R=-6.86D-01 Trust test=-6.86D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00234 0.00275 0.00308 0.00383 0.00792 Eigenvalues --- 0.01007 0.01151 0.01411 0.01619 0.01661 Eigenvalues --- 0.01823 0.01939 0.02002 0.02123 0.02130 Eigenvalues --- 0.02176 0.02182 0.02212 0.02225 0.02232 Eigenvalues --- 0.02237 0.02246 0.02248 0.02264 0.02273 Eigenvalues --- 0.02281 0.02293 0.02302 0.02317 0.02358 Eigenvalues --- 0.02511 0.02589 0.02635 0.03225 0.03461 Eigenvalues --- 0.04340 0.04775 0.04976 0.05125 0.05477 Eigenvalues --- 0.05592 0.05690 0.05983 0.06550 0.06857 Eigenvalues --- 0.07281 0.08240 0.09089 0.09508 0.12729 Eigenvalues --- 0.15538 0.15826 0.15915 0.15995 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16016 Eigenvalues --- 0.16031 0.16071 0.16919 0.17242 0.17530 Eigenvalues --- 0.19163 0.19754 0.21164 0.22031 0.22271 Eigenvalues --- 0.22540 0.23004 0.23351 0.23580 0.23698 Eigenvalues --- 0.24085 0.24653 0.24949 0.24993 0.25032 Eigenvalues --- 0.25155 0.25419 0.25861 0.26110 0.26723 Eigenvalues --- 0.28096 0.28919 0.29504 0.30430 0.31073 Eigenvalues --- 0.32658 0.33755 0.34316 0.34594 0.34728 Eigenvalues --- 0.34760 0.34969 0.35046 0.35096 0.35478 Eigenvalues --- 0.35533 0.35569 0.35595 0.35620 0.35663 Eigenvalues --- 0.35892 0.35939 0.36103 0.36234 0.37618 Eigenvalues --- 0.39377 0.39948 0.40503 0.42447 0.42801 Eigenvalues --- 0.43424 0.44117 0.46042 0.46105 0.46922 Eigenvalues --- 0.47164 0.47268 0.47414 0.47887 0.48215 Eigenvalues --- 0.48471 0.48934 0.50267 0.51932 0.52329 Eigenvalues --- 0.53108 0.53940 0.55582 0.59627 0.63150 Eigenvalues --- 0.66322 1.03059 1.30707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.65382654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33965850D-03 Quartic linear search produced a step of -0.73120. Iteration 1 RMS(Cart)= 0.00003663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 0.00000 0.00000 -0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 -0.00000 -0.00000 0.00000 -0.00000 2.00845 A10 2.12399 0.00000 -0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 0.00000 -0.00000 0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 0.00000 -0.00000 1.92950 A13 2.14562 -0.00000 -0.00000 0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 -0.00000 0.00000 2.20805 A15 1.96770 0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90275 -0.00000 -0.00000 0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 -0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 -0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 -0.00000 0.00000 1.86680 A24 1.91367 -0.00000 -0.00000 0.00000 0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 0.00000 -0.00000 1.91267 A26 1.92729 -0.00000 -0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 -0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 0.00000 -0.00000 1.93363 A29 1.88258 -0.00000 -0.00000 0.00000 -0.00000 1.88258 A30 1.90861 0.00000 0.00000 -0.00000 0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 -0.00000 0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 -0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 -0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 -0.00000 0.00000 1.88901 A39 1.98293 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-0.00000 2.09373 A58 2.09652 0.00000 -0.00000 -0.00000 -0.00000 2.09652 A59 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A60 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A61 2.09133 -0.00000 -0.00000 0.00000 -0.00000 2.09133 A62 2.10009 0.00000 0.00000 -0.00000 0.00000 2.10009 A63 2.10695 -0.00000 -0.00000 -0.00000 -0.00000 2.10695 A64 2.08219 -0.00000 -0.00000 0.00000 -0.00000 2.08219 A65 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A66 2.10458 0.00000 0.00000 -0.00000 0.00000 2.10458 A67 2.13567 -0.00000 -0.00000 0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A69 2.09205 0.00000 0.00000 -0.00000 0.00000 2.09205 A70 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A71 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A72 2.07026 0.00000 0.00000 -0.00000 0.00000 2.07026 A73 2.07425 0.00000 0.00000 -0.00000 0.00000 2.07425 A74 2.13868 -0.00000 -0.00000 0.00000 -0.00000 2.13868 A75 2.06294 0.00000 0.00000 -0.00000 0.00000 2.06294 A76 2.09652 -0.00000 -0.00000 0.00000 -0.00000 2.09652 A77 2.12373 -0.00000 -0.00000 -0.00000 -0.00000 2.12373 A78 2.07881 -0.00000 -0.00000 0.00000 -0.00000 2.07881 A79 2.12401 -0.00000 -0.00000 -0.00000 -0.00000 2.12401 A80 2.08037 0.00000 0.00000 -0.00000 0.00000 2.08037 A81 2.07909 -0.00000 -0.00000 0.00000 -0.00000 2.07909 A82 2.05299 0.00000 0.00000 -0.00000 0.00000 2.05299 A83 2.15110 0.00000 -0.00000 0.00000 -0.00000 2.15110 A84 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 A85 3.14369 0.00000 0.00000 0.00000 0.00000 3.14369 D1 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D2 3.11414 0.00000 0.00001 -0.00000 0.00000 3.11414 D3 0.00716 -0.00000 -0.00000 0.00000 0.00000 0.00716 D4 -3.11223 -0.00000 0.00000 0.00000 0.00000 -3.11223 D5 1.22001 -0.00000 0.00000 0.00000 0.00001 1.22001 D6 -0.89178 0.00000 0.00001 0.00000 0.00001 -0.89178 D7 -2.98791 0.00000 0.00000 0.00000 0.00001 -2.98790 D8 0.00234 0.00000 -0.00000 -0.00000 -0.00000 0.00234 D9 3.11246 0.00000 0.00001 -0.00000 0.00001 3.11247 D10 -0.00368 -0.00000 -0.00000 0.00000 0.00000 -0.00368 D11 -3.13854 -0.00000 -0.00000 0.00000 -0.00000 -3.13854 D12 -3.11004 -0.00000 -0.00001 0.00000 -0.00001 -3.11005 D13 0.03829 -0.00000 -0.00001 -0.00000 -0.00001 0.03827 D14 -1.58199 0.00000 0.00000 0.00000 0.00000 -1.58198 D15 2.55835 -0.00000 0.00000 0.00000 0.00000 2.55835 D16 0.51660 0.00000 0.00000 0.00000 0.00000 0.51660 D17 1.52095 0.00000 0.00001 0.00000 0.00001 1.52097 D18 -0.62189 0.00000 0.00001 0.00000 0.00002 -0.62188 D19 -2.66365 0.00000 0.00001 0.00000 0.00002 -2.66363 D20 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D21 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D22 -0.00178 -0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13614 -0.00000 -0.00000 0.00000 -0.00000 -3.13614 D24 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D25 3.13777 -0.00000 0.00000 0.00000 0.00000 3.13777 D26 -0.00613 -0.00000 -0.00000 0.00000 -0.00000 -0.00613 D27 -3.12042 -0.00000 -0.00001 0.00000 -0.00000 -3.12042 D28 0.01198 0.00000 0.00000 0.00000 0.00000 0.01198 D29 3.13968 0.00000 -0.00000 0.00000 -0.00000 3.13968 D30 0.89623 0.00000 0.00001 0.00000 0.00001 0.89624 D31 3.01447 -0.00000 0.00000 0.00000 0.00001 3.01447 D32 -1.15066 -0.00000 0.00000 0.00000 0.00001 -1.15066 D33 3.02707 0.00000 0.00000 0.00000 0.00001 3.02707 D34 -1.13788 -0.00000 0.00000 0.00000 0.00001 -1.13788 D35 0.98017 -0.00000 0.00000 0.00000 0.00000 0.98018 D36 -1.16551 0.00000 0.00001 0.00000 0.00001 -1.16550 D37 0.95273 -0.00000 0.00000 0.00000 0.00001 0.95274 D38 3.07079 -0.00000 0.00000 0.00000 0.00001 3.07079 D39 -1.04190 -0.00000 0.00000 0.00000 0.00000 -1.04190 D40 1.08789 -0.00000 0.00000 0.00000 0.00000 1.08789 D41 -3.13039 -0.00000 0.00000 0.00000 0.00000 -3.13039 D42 3.12659 -0.00000 0.00000 0.00000 0.00000 3.12659 D43 -1.02681 0.00000 0.00000 0.00000 0.00000 -1.02681 D44 1.03810 0.00000 0.00000 0.00000 0.00000 1.03810 D45 1.01736 0.00000 0.00000 0.00000 0.00000 1.01736 D46 -3.13604 0.00000 0.00000 -0.00000 0.00000 -3.13604 D47 -1.07113 0.00000 0.00000 0.00000 0.00000 -1.07113 D48 -0.01728 -0.00000 -0.00000 0.00000 -0.00000 -0.01728 D49 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D50 2.06179 0.00000 -0.00000 0.00000 -0.00000 2.06179 D51 -1.06103 0.00000 -0.00000 0.00000 -0.00000 -1.06103 D52 -2.11156 -0.00000 -0.00000 0.00000 -0.00000 -2.11156 D53 1.04880 -0.00000 -0.00000 0.00000 -0.00000 1.04880 D54 0.99815 0.00000 0.00000 0.00000 0.00001 0.99815 D55 3.09381 0.00000 0.00000 0.00000 0.00001 3.09382 D56 -1.09640 0.00000 0.00000 0.00000 0.00001 -1.09639 D57 -1.14603 0.00000 0.00000 0.00000 0.00001 -1.14602 D58 0.94964 0.00000 0.00001 0.00000 0.00001 0.94965 D59 3.04262 0.00000 0.00000 0.00000 0.00001 3.04262 D60 3.07458 -0.00000 0.00000 0.00000 0.00000 3.07459 D61 -1.11293 -0.00000 0.00000 0.00000 0.00001 -1.11293 D62 0.98004 -0.00000 0.00000 0.00000 0.00000 0.98005 D63 2.37884 -0.00000 -0.00002 0.00000 -0.00001 2.37883 D64 -0.79240 -0.00000 -0.00001 0.00000 -0.00001 -0.79241 D65 -1.75303 -0.00000 -0.00002 0.00000 -0.00001 -1.75305 D66 1.35891 -0.00000 -0.00001 0.00000 -0.00001 1.35890 D67 0.31801 -0.00000 -0.00002 0.00000 -0.00001 0.31799 D68 -2.85323 0.00000 -0.00001 0.00000 -0.00001 -2.85324 D69 -0.01217 0.00000 0.00000 -0.00000 -0.00000 -0.01217 D70 -3.13874 0.00000 0.00000 -0.00000 0.00000 -3.13874 D71 3.10508 0.00000 -0.00000 -0.00000 -0.00000 3.10508 D72 -0.02148 -0.00000 -0.00000 0.00000 -0.00000 -0.02148 D73 2.84627 -0.00000 -0.00005 -0.00000 -0.00005 2.84622 D74 -0.29864 -0.00000 -0.00005 -0.00000 -0.00005 -0.29869 D75 -0.31109 -0.00000 -0.00005 -0.00000 -0.00005 -0.31114 D76 2.82718 -0.00000 -0.00005 -0.00000 -0.00005 2.82713 D77 3.12660 0.00000 -0.00000 -0.00000 -0.00000 3.12659 D78 -0.03414 -0.00000 -0.00000 0.00000 -0.00000 -0.03414 D79 -0.01171 0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D80 3.11074 -0.00000 -0.00000 -0.00000 -0.00000 3.11074 D81 -3.12970 0.00000 0.00000 -0.00000 0.00000 -3.12970 D82 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D83 0.00864 0.00000 0.00000 -0.00000 0.00000 0.00864 D84 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D85 0.00649 -0.00000 0.00000 0.00000 0.00000 0.00649 D86 3.13877 -0.00000 -0.00000 0.00000 -0.00000 3.13877 D87 -3.11616 0.00000 0.00000 0.00000 0.00000 -3.11616 D88 0.01612 0.00000 0.00000 0.00000 0.00000 0.01612 D89 3.14058 0.00000 -0.00000 -0.00000 -0.00000 3.14058 D90 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00191 D91 0.00825 0.00000 0.00000 -0.00000 0.00000 0.00825 D92 -3.13042 0.00000 0.00000 -0.00000 0.00000 -3.13042 D93 3.13959 0.00000 0.00000 -0.00000 0.00000 3.13959 D94 0.00051 0.00000 0.00000 -0.00000 0.00000 0.00052 D95 -0.00493 0.00000 0.00000 -0.00000 -0.00000 -0.00493 D96 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D97 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 D98 -3.13546 0.00000 -0.00000 -0.00000 -0.00000 -3.13546 D99 3.13864 -0.00000 -0.00000 0.00000 -0.00000 3.13864 D100 0.00360 0.00000 -0.00000 -0.00000 -0.00000 0.00360 D101 -3.12467 0.00000 0.00000 -0.00000 0.00000 -3.12467 D102 0.01280 0.00000 0.00000 -0.00000 0.00000 0.01280 D103 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 -0.00000 -0.00000 0.00000 0.00000 3.12376 D107 -3.13786 0.00000 0.00000 -0.00000 0.00000 -3.13786 D108 0.00030 -0.00000 0.00000 -0.00000 0.00000 0.00030 D109 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 -0.00000 0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 -0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 0.00000 -0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 -0.00000 0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 -0.00000 0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 -0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.648986D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972948 7.928198 6.664833 2 9 0 -2.016159 10.804516 2.820274 3 9 0 2.344730 9.414235 -0.075980 4 8 0 1.087824 8.427466 4.442849 5 7 0 1.127867 11.183916 5.098872 6 7 0 2.113238 10.903745 5.981227 7 7 0 2.743706 12.571479 4.596197 8 7 0 -0.486053 7.382800 6.488525 9 7 0 3.760039 4.253324 12.002156 10 6 0 3.054931 11.759020 5.639454 11 6 0 1.526707 12.177242 4.283541 12 6 0 -0.105710 10.428689 5.104398 13 6 0 -0.056825 9.192874 4.166629 14 6 0 -1.345886 8.330522 4.365781 15 6 0 -1.351017 7.105470 3.440793 16 6 0 -1.469452 7.876118 5.796969 17 6 0 -2.189799 7.236956 8.030569 18 6 0 -0.870083 7.019973 7.764923 19 6 0 2.981400 4.724911 11.288182 20 6 0 0.124259 6.439270 8.684712 21 6 0 -0.111581 6.383545 10.062087 22 6 0 0.818883 5.820941 10.917633 23 6 0 2.013441 5.307993 10.404201 24 6 0 2.263995 5.367321 9.031245 25 6 0 1.324886 5.929107 8.183003 26 6 0 0.055932 9.654896 2.717219 27 6 0 1.166443 9.314379 1.949499 28 6 0 1.262912 9.758383 0.642232 29 6 0 0.289382 10.541639 0.048764 30 6 0 -0.823597 10.889378 0.803622 31 6 0 -0.916902 10.443663 2.108421 32 1 0 3.998574 11.804286 6.164308 33 1 0 0.904300 12.576078 3.495512 34 1 0 0.953506 8.014716 5.316066 35 1 0 -2.208347 8.957930 4.130498 36 1 0 -2.739663 7.013053 8.931711 37 1 0 -1.023498 6.799310 10.475487 38 1 0 0.630546 5.783547 11.984232 39 1 0 3.191720 4.971160 8.635009 40 1 0 1.514456 5.971043 7.117712 41 1 0 1.950166 8.707152 2.381131 42 1 0 0.405459 10.868385 -0.977348 43 1 0 -1.620076 11.499992 0.395495 44 1 0 -0.926496 11.086838 4.818672 45 1 0 -0.258424 10.105043 6.133490 46 1 0 -0.459439 6.501161 3.614693 47 1 0 -2.233427 6.489522 3.626984 48 1 0 -1.363284 7.411823 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895843 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655786 4.232946 4.793052 0.000000 5 N 5.465219 3.901392 5.602823 2.833724 0.000000 6 N 5.932157 5.201288 6.241954 3.090314 1.352036 7 N 7.649800 5.378883 5.653018 4.465233 2.188366 8 N 2.552095 5.244562 7.431876 2.784458 4.357104 9 N 9.344775 12.672393 13.210582 9.039210 10.129993 10 C 7.215395 5.880035 6.218407 4.049769 2.082438 11 C 6.631125 4.071539 5.225782 3.778733 1.345561 12 C 4.111990 3.001381 5.819802 2.422203 1.446413 13 C 4.042796 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701618 3.809252 5.599699 2.949531 5.052506 16 C 1.736779 4.211308 7.169750 2.945723 4.263207 17 C 1.719412 6.317026 9.540369 5.003185 5.931294 18 C 2.541085 6.331336 8.806093 4.104950 5.332734 19 C 8.190889 11.560392 12.310129 8.009564 9.135748 20 C 3.986164 7.617637 9.514759 4.782758 6.031347 21 C 4.702628 8.695761 10.862732 6.098526 7.015219 22 C 6.074934 9.921729 11.666169 6.984921 7.919277 23 C 6.761096 10.196342 11.260780 6.791582 7.966005 24 C 6.291547 9.298332 9.966222 5.639259 7.112463 25 C 4.977206 7.980668 9.022029 4.504081 6.096204 26 C 5.266807 2.371879 3.619182 2.355671 3.026420 27 C 6.425762 3.620458 2.345400 2.647563 3.662678 28 C 7.587082 4.073153 1.343353 4.030718 4.681028 29 C 7.825933 3.614677 2.347564 4.941176 5.159377 30 C 6.909564 2.344417 3.603893 4.791504 4.726958 31 C 5.596049 1.358424 4.058273 3.678795 3.697547 32 H 7.992290 6.954072 6.883948 4.778996 3.124255 33 H 6.832308 3.481876 4.982735 4.259356 2.135149 34 H 4.152553 4.778166 5.741804 0.975147 3.181416 35 H 2.840389 2.272335 6.215560 3.353163 4.125905 36 H 2.455739 7.228300 10.618627 6.066309 6.858903 37 H 4.426718 8.696513 11.380521 6.595551 7.263686 38 H 6.773530 10.779300 12.710981 8.004490 8.764673 39 H 7.115392 9.744803 9.815276 5.826374 7.440571 40 H 4.916538 7.368560 8.018362 3.656627 5.603501 41 H 6.572208 4.508162 2.587091 2.252230 3.767844 42 H 8.857836 4.504470 2.586076 5.983498 6.127143 43 H 7.341155 2.553453 4.504704 5.757969 5.456450 44 H 4.192049 2.293614 6.120142 3.357229 2.075655 45 H 3.519888 3.815272 6.768393 2.735857 2.038678 46 H 4.202085 4.644712 5.474525 2.605862 5.162415 47 H 3.441687 4.395129 6.574603 3.930899 5.958363 48 H 4.593702 3.481201 4.884390 3.352517 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405760 6.398018 0.000000 9 N 9.120945 11.183597 7.630403 0.000000 10 C 1.317228 1.358431 5.693048 9.864919 0.000000 11 C 2.201806 1.316914 5.647994 11.285090 2.085396 12 C 2.432743 3.601248 3.367181 10.032856 3.470694 13 C 3.305907 4.409362 2.975198 10.018138 4.293873 14 C 4.603986 5.896064 2.478615 10.050285 5.722240 15 C 5.734262 6.926685 3.180211 10.370851 6.775102 16 C 4.694267 6.421757 1.299494 8.886875 5.964208 17 C 6.013425 8.036885 2.302590 7.750879 7.326233 18 C 5.212050 7.342990 1.381418 6.859046 6.510140 19 C 8.191182 10.315414 6.490325 1.156906 9.021764 20 C 5.585375 7.821856 2.466975 5.385415 6.794275 21 C 6.483475 8.736083 3.729489 4.826090 7.647367 22 C 7.202663 9.446441 4.874347 3.504855 8.253476 23 C 7.133379 9.328688 5.087712 2.591600 8.087228 24 C 6.322763 8.473468 4.253275 3.507912 7.278986 25 C 5.496939 7.681102 2.874714 4.829508 6.591705 26 C 4.055352 4.388752 4.436092 11.362545 4.686234 27 C 4.435915 4.483467 5.202354 11.549758 4.812320 28 C 5.526281 5.073471 6.548390 12.868147 5.673280 29 C 6.217049 5.551857 7.214574 13.945320 6.355005 30 C 5.952545 5.471630 6.687910 13.800510 6.259754 31 C 4.938831 4.910874 5.360953 12.572989 5.474835 32 H 2.097375 2.149941 6.306071 9.547481 1.080732 33 H 3.230636 2.143583 6.153157 12.238729 3.144724 34 H 3.183380 4.948446 1.961200 8.168751 4.305854 35 H 5.087975 6.147962 3.317773 10.941569 6.150216 36 H 6.884293 8.930852 3.344343 7.699990 8.181717 37 H 6.847180 9.059570 4.065117 5.629830 8.038627 38 H 8.028130 10.253025 5.831569 3.483623 9.046554 39 H 6.587963 8.618443 4.893814 3.489406 7.420721 40 H 5.097224 7.171809 2.528037 5.643668 6.169197 41 H 4.220463 4.524295 4.955780 10.755294 4.599029 42 H 7.165161 6.279517 8.287542 14.949240 7.182966 43 H 6.744890 6.151144 7.440584 14.702870 7.030070 44 H 3.259607 3.965354 4.086844 10.966447 4.120349 45 H 2.507168 4.178440 2.754718 9.210423 3.736046 46 H 5.621557 6.933415 3.006144 9.654341 6.640447 47 H 6.627316 7.918423 3.469824 10.538772 7.732035 48 H 6.095215 6.952796 4.188049 11.338041 6.996791 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380487 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891892 3.919459 2.561059 1.535051 0.000000 16 C 5.455924 2.975746 2.527325 1.506669 2.481832 17 C 7.229043 4.805524 4.827549 3.916472 4.667643 18 C 6.667987 4.391128 4.281426 3.673975 4.351633 19 C 10.330458 8.961167 8.939240 8.924431 9.274611 20 C 7.366240 5.365351 5.294166 4.938757 5.488073 21 C 8.345209 6.398586 6.530831 6.145090 6.774874 22 C 9.214920 7.475286 7.596897 7.342410 7.890603 23 C 9.213358 7.668131 7.634501 7.542100 7.939744 24 C 8.334225 6.830305 6.609505 6.601391 6.880598 25 C 7.367885 5.636546 5.356544 5.241279 5.570713 26 C 3.313423 2.514659 1.525440 2.537088 3.000440 27 C 3.711270 3.579588 2.535115 3.621903 3.666175 28 C 4.379452 4.715227 3.805638 4.765442 4.658596 29 C 4.705264 5.072307 4.346934 5.118571 5.099414 30 C 4.392306 4.384549 3.843940 4.416956 4.642284 31 C 3.702387 3.103890 2.557425 3.121708 3.620387 32 H 3.128339 4.456548 5.220772 6.623065 7.623289 33 H 1.080487 2.867040 3.580535 4.883180 5.917517 34 H 4.326811 2.644619 1.931329 2.507983 3.107121 35 H 4.933358 2.744576 2.164614 1.092171 2.154604 36 H 8.153297 5.766507 5.886871 4.952379 5.664544 37 H 8.588707 6.547008 6.816546 6.306905 7.048966 38 H 10.049034 8.333758 8.556337 8.272494 8.869296 39 H 8.581093 7.288544 6.952865 7.078241 7.222992 40 H 6.822726 5.152570 4.643060 4.617556 4.797665 41 H 3.979950 3.821845 2.729824 3.865831 3.819173 42 H 5.535996 6.119008 5.429691 6.169034 6.063391 43 H 5.047555 5.061103 4.689136 5.087621 5.353322 44 H 2.737435 1.090178 2.183709 2.824584 4.234390 45 H 3.301972 1.089541 2.177438 2.730621 4.176340 46 H 6.050622 4.215427 2.777058 2.167137 1.091028 47 H 6.849805 4.714549 3.512396 2.173207 1.092111 48 H 5.885031 4.246415 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718349 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540147 4.932866 3.762616 2.453798 2.418188 25 C 4.158405 3.753227 2.486497 3.719713 1.397670 26 C 3.869846 6.254713 5.768851 10.311378 6.779077 27 C 4.880528 7.249790 6.575020 10.562588 7.396991 28 C 6.130257 8.536179 7.923465 11.900643 8.774653 29 C 6.575740 8.987574 8.560701 12.938539 9.562233 30 C 5.867740 8.211910 7.964557 12.743808 9.100190 31 C 4.528022 6.853836 6.612099 11.496473 7.769605 32 H 6.742755 7.914505 7.011094 8.798084 7.081395 33 H 5.746393 7.658095 7.228182 11.255260 8.074446 34 H 2.474106 4.225376 3.211214 7.113462 3.810178 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821506 2.743978 2.723855 4.582883 2.157278 38 H 6.860836 5.069338 4.645773 2.670527 3.401931 39 H 6.182214 5.870257 4.631731 2.672863 3.401049 40 H 3.778542 4.019620 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811078 6.943512 42 H 7.639393 10.053120 9.636627 13.957828 10.632569 43 H 6.506233 8.763128 8.656877 13.628130 9.867356 44 H 3.400086 5.170475 5.022247 9.879287 6.135979 45 H 2.558894 3.943988 3.543071 8.124846 4.482529 46 H 2.770011 4.799532 4.202643 8.595165 5.103883 47 H 2.686101 4.466780 4.388921 9.434099 5.580485 48 H 3.436651 5.700041 5.408251 10.257265 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042194 9.084497 9.045280 7.945173 6.735469 27 C 8.719932 9.630801 9.394174 8.181382 7.095191 28 C 10.100121 11.012923 10.754781 9.521510 8.457567 29 C 10.849754 11.861605 11.730239 10.552613 9.408165 30 C 10.321273 11.431535 11.461751 10.378830 9.147433 31 C 8.966264 10.098748 10.187343 9.154935 7.893502 32 H 7.840312 8.276772 8.007451 7.256901 6.763244 33 H 9.082918 10.036287 10.088867 9.190174 8.144427 34 H 5.130287 6.017335 5.859942 4.746434 3.564690 35 H 6.797620 8.066599 8.396718 7.543980 6.170924 36 H 2.929308 4.245970 5.259985 5.268295 4.272711 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285351 9.081954 8.713664 7.448287 6.462989 42 H 11.926871 12.928193 12.768838 11.570990 10.447672 43 H 11.040679 12.203094 12.317365 11.281482 10.017626 44 H 7.090730 8.244594 8.557827 7.787032 6.556647 45 H 5.413408 6.511692 6.812637 6.099638 4.913838 46 H 6.457843 7.445115 7.323674 6.167797 4.937663 47 H 6.776726 7.932034 8.084712 7.119844 5.808009 48 H 7.837834 8.941695 8.944272 7.835627 6.553111 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660982 5.655548 6.493296 7.263076 7.268242 33 H 3.139868 3.619055 4.026067 4.049338 3.616193 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985817 5.040569 4.088536 36 H 7.308530 8.324965 9.605880 10.026604 9.206684 37 H 8.337282 9.154992 10.520299 11.155502 10.503027 38 H 10.059575 10.651282 12.034957 12.853452 12.376998 39 H 8.172563 8.225651 9.514321 10.638487 10.605597 40 H 5.921352 6.165179 7.505936 8.506538 8.338120 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899077 4.952537 4.021219 45 H 3.460110 4.490120 5.708639 6.124917 5.416834 46 H 3.319204 3.651103 4.734080 5.440776 5.224096 47 H 4.011039 4.727883 5.640796 5.965557 5.414584 48 H 2.674016 3.196303 3.933208 4.245557 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516396 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934856 4.911503 0.000000 35 H 2.822061 7.124886 4.814849 3.506072 0.000000 36 H 7.851677 8.718846 8.589411 5.264572 5.207350 37 H 9.126908 8.298027 9.263234 5.657330 6.806055 38 H 11.029184 9.025765 10.875283 7.038953 8.934045 39 H 9.456501 7.310745 9.459466 5.028739 8.083667 40 H 7.142046 6.411439 7.557719 2.781581 5.630649 41 H 3.363022 5.301004 4.159840 3.175948 4.518452 42 H 3.383933 8.049201 4.813682 6.931872 6.047472 43 H 2.131760 8.058599 4.140113 6.556103 4.556137 44 H 2.785539 5.155752 2.705624 3.635896 2.578561 45 H 4.092607 4.583711 3.796956 2.550769 3.021596 46 H 4.245167 7.382246 6.227247 2.679912 3.059485 47 H 4.435594 8.574530 6.848998 3.916089 2.519363 48 H 3.077753 7.890652 5.746820 3.777896 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318221 0.000000 38 H 4.710400 2.458444 0.000000 39 H 6.280021 4.949500 4.293819 0.000000 40 H 4.740665 4.289742 4.949694 2.472887 0.000000 41 H 8.232531 8.831825 10.124644 7.389864 5.487380 42 H 11.088049 12.237921 13.925114 11.616278 9.525956 43 H 9.708403 11.138157 13.116473 11.561514 9.251095 44 H 6.066333 7.098722 9.049559 8.302147 6.116795 45 H 4.852524 5.510548 7.327808 6.672169 4.604536 46 H 5.807938 6.890396 8.470668 6.393390 4.055666 47 H 5.354484 6.961458 8.862524 7.537769 5.147876 48 H 6.693421 8.112302 9.930213 8.103183 5.716257 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951107 4.496248 0.000000 45 H 4.572982 7.182440 6.060080 1.771719 0.000000 46 H 3.492029 6.395900 6.057939 4.764047 4.401444 47 H 4.896170 6.880264 5.993623 4.925799 4.822364 48 H 3.557666 5.141864 4.557522 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208126235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000027 0.000010 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2868 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2378 832. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000065 -0.000000632 -0.000000574 2 9 0.000000090 -0.000000087 -0.000000125 3 9 0.000000707 0.000000838 0.000000391 4 8 0.000000173 0.000000175 0.000000125 5 7 -0.000000358 0.000000279 0.000000466 6 7 -0.000000425 0.000000227 0.000000463 7 7 -0.000000451 0.000000434 0.000000692 8 7 0.000000017 -0.000000237 -0.000000275 9 7 -0.000000340 -0.000000178 0.000000127 10 6 -0.000000479 0.000000336 0.000000835 11 6 -0.000000384 0.000000176 0.000000478 12 6 -0.000000170 -0.000000039 0.000000099 13 6 0.000000094 0.000000086 0.000000012 14 6 0.000000216 -0.000000113 -0.000000271 15 6 0.000000479 -0.000000067 -0.000000401 16 6 -0.000000053 -0.000000297 -0.000000395 17 6 -0.000000159 -0.000000547 -0.000000521 18 6 -0.000000179 -0.000000467 -0.000000222 19 6 -0.000000463 -0.000000119 -0.000000088 20 6 -0.000000177 -0.000000328 -0.000000271 21 6 -0.000000423 -0.000000633 -0.000000281 22 6 -0.000000371 -0.000000520 -0.000000222 23 6 -0.000000252 -0.000000267 -0.000000050 24 6 -0.000000107 -0.000000054 0.000000056 25 6 0.000000041 -0.000000045 -0.000000061 26 6 0.000000254 0.000000242 0.000000051 27 6 0.000000403 0.000000464 0.000000214 28 6 0.000000575 0.000000596 0.000000275 29 6 0.000000516 0.000000536 0.000000178 30 6 0.000000362 0.000000297 0.000000062 31 6 0.000000227 0.000000146 0.000000036 32 1 -0.000000560 0.000000470 0.000000890 33 1 -0.000000261 0.000000278 0.000000503 34 1 0.000000121 0.000000144 0.000000032 35 1 0.000000154 -0.000000212 -0.000000328 36 1 -0.000000299 -0.000000776 -0.000000606 37 1 -0.000000543 -0.000000717 -0.000000378 38 1 -0.000000613 -0.000000628 -0.000000247 39 1 0.000000022 0.000000136 0.000000086 40 1 0.000000123 0.000000024 -0.000000080 41 1 0.000000440 0.000000547 0.000000264 42 1 0.000000642 0.000000650 0.000000239 43 1 0.000000338 0.000000222 0.000000003 44 1 -0.000000264 -0.000000118 0.000000048 45 1 -0.000000357 -0.000000167 0.000000055 46 1 0.000000567 0.000000080 -0.000000337 47 1 0.000000573 -0.000000192 -0.000000583 48 1 0.000000619 0.000000056 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000890 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000055 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 73 DE= -1.55D-11 DEPred=-1.65D-11 R= 9.38D-01 Trust test= 9.38D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00207 0.00265 0.00310 0.00361 0.00795 Eigenvalues --- 0.01006 0.01158 0.01411 0.01634 0.01680 Eigenvalues --- 0.01824 0.01939 0.02000 0.02123 0.02131 Eigenvalues --- 0.02176 0.02181 0.02211 0.02225 0.02232 Eigenvalues --- 0.02237 0.02246 0.02248 0.02264 0.02271 Eigenvalues --- 0.02279 0.02296 0.02302 0.02323 0.02359 Eigenvalues --- 0.02511 0.02596 0.02643 0.03226 0.03460 Eigenvalues --- 0.04363 0.04762 0.04951 0.05123 0.05484 Eigenvalues --- 0.05595 0.05693 0.05981 0.06539 0.06887 Eigenvalues --- 0.07298 0.08239 0.09133 0.09531 0.12737 Eigenvalues --- 0.15566 0.15835 0.15924 0.15997 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16009 0.16020 Eigenvalues --- 0.16035 0.16077 0.16913 0.17297 0.17530 Eigenvalues --- 0.19147 0.19804 0.21160 0.22031 0.22279 Eigenvalues --- 0.22669 0.23001 0.23430 0.23589 0.23716 Eigenvalues --- 0.24109 0.24653 0.24952 0.24995 0.25033 Eigenvalues --- 0.25157 0.25470 0.25863 0.26143 0.26905 Eigenvalues --- 0.28134 0.28919 0.29506 0.30427 0.31079 Eigenvalues --- 0.32701 0.33811 0.34321 0.34600 0.34729 Eigenvalues --- 0.34835 0.34966 0.35058 0.35150 0.35479 Eigenvalues --- 0.35533 0.35570 0.35596 0.35628 0.35669 Eigenvalues --- 0.35913 0.35965 0.36103 0.36255 0.37658 Eigenvalues --- 0.39392 0.39988 0.40635 0.42501 0.42805 Eigenvalues --- 0.43428 0.44192 0.46095 0.46173 0.46922 Eigenvalues --- 0.47173 0.47274 0.47403 0.47915 0.48220 Eigenvalues --- 0.48503 0.49010 0.50328 0.51939 0.52331 Eigenvalues --- 0.53104 0.53945 0.55602 0.59662 0.63186 Eigenvalues --- 0.66601 1.03041 1.30935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-9.49231135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33788 0.66212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 0.00000 -0.00000 2.05893 R21 2.95486 0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 0.00000 2.04808 R42 2.04627 0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 A1 1.56136 0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.86977 0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 0.00000 -0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 -0.00000 0.00000 -0.00000 2.10699 A5 2.26603 -0.00000 0.00000 -0.00000 0.00000 2.26603 A6 1.78969 0.00000 -0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 -0.00000 0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 0.00000 1.96770 A16 1.90274 0.00000 0.00000 -0.00000 0.00000 1.90274 A17 1.85277 0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 -0.00000 -0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 -0.00000 0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 0.00000 -0.00000 0.00000 -0.00000 1.86680 A24 1.91367 0.00000 -0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 -0.00000 0.00000 -0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88258 0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 -0.00000 0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 0.00000 -0.00000 1.88928 A33 1.92118 0.00000 -0.00000 0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 -0.00000 0.00000 1.93297 A36 1.89728 0.00000 -0.00000 0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 0.00000 -0.00000 1.89405 A38 1.88901 0.00000 -0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 0.00000 -0.00000 0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 -0.00000 0.00000 2.16270 A42 1.92843 0.00000 0.00000 -0.00000 0.00000 1.92843 A43 2.11136 0.00000 -0.00000 0.00000 -0.00000 2.11136 A44 2.24314 -0.00000 0.00000 -0.00000 0.00000 2.24314 A45 1.99026 -0.00000 -0.00000 0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 -0.00000 0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 -0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 -0.00000 0.00000 -0.00000 0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 0.00000 -0.00000 2.07584 A51 2.10808 -0.00000 0.00000 -0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 -0.00000 0.00000 2.09684 A53 2.07811 0.00000 -0.00000 0.00000 -0.00000 2.07811 A54 2.09074 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.904125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972954 7.928194 6.664832 2 9 0 -2.016158 10.804522 2.820275 3 9 0 2.344723 9.414224 -0.075983 4 8 0 1.087819 8.427462 4.442848 5 7 0 1.127875 11.183909 5.098875 6 7 0 2.113240 10.903733 5.981234 7 7 0 2.743730 12.571452 4.596198 8 7 0 -0.486057 7.382805 6.488526 9 7 0 3.760050 4.253347 12.002155 10 6 0 3.054943 11.758997 5.639460 11 6 0 1.526728 12.177225 4.283538 12 6 0 -0.105707 10.428690 5.104397 13 6 0 -0.056828 9.192874 4.166629 14 6 0 -1.345892 8.330527 4.365783 15 6 0 -1.351031 7.105477 3.440793 16 6 0 -1.469456 7.876120 5.796970 17 6 0 -2.189803 7.236951 8.030568 18 6 0 -0.870087 7.019974 7.764923 19 6 0 2.981409 4.724929 11.288181 20 6 0 0.124257 6.439273 8.684712 21 6 0 -0.111599 6.383510 10.062083 22 6 0 0.818868 5.820911 10.917628 23 6 0 2.013446 5.308006 10.404200 24 6 0 2.264017 5.367372 9.031250 25 6 0 1.324905 5.929153 8.183008 26 6 0 0.055929 9.654895 2.717218 27 6 0 1.166438 9.314373 1.949498 28 6 0 1.262907 9.758377 0.642229 29 6 0 0.289379 10.541636 0.048762 30 6 0 -0.823597 10.889379 0.803622 31 6 0 -0.916903 10.443665 2.108421 32 1 0 3.998583 11.804257 6.164318 33 1 0 0.904328 12.576063 3.495505 34 1 0 0.953502 8.014716 5.316066 35 1 0 -2.208351 8.957939 4.130504 36 1 0 -2.739668 7.013046 8.931710 37 1 0 -1.023533 6.799240 10.475481 38 1 0 0.630517 5.783487 11.984224 39 1 0 3.191758 4.971244 8.635017 40 1 0 1.514488 5.971117 7.117721 41 1 0 1.950160 8.707145 2.381129 42 1 0 0.405456 10.868381 -0.977350 43 1 0 -1.620075 11.499995 0.395496 44 1 0 -0.926488 11.086844 4.818668 45 1 0 -0.258428 10.105045 6.133489 46 1 0 -0.459453 6.501166 3.614686 47 1 0 -2.233441 6.489530 3.626987 48 1 0 -1.363304 7.411831 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895850 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655788 4.232946 4.793051 0.000000 5 N 5.465226 3.901396 5.602826 2.833721 0.000000 6 N 5.932159 5.201292 6.241963 3.090313 1.352037 7 N 7.649808 5.378891 5.653014 4.465222 2.188366 8 N 2.552095 5.244562 7.431875 2.784456 4.357098 9 N 9.344777 12.672388 13.210573 9.039203 10.129972 10 C 7.215398 5.880042 6.218414 4.049763 2.082438 11 C 6.631136 4.071547 5.225774 3.778722 1.345561 12 C 4.112000 3.001381 5.819802 2.422203 1.446413 13 C 4.042800 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993076 5.875740 2.436860 3.846912 15 C 3.701612 3.809249 5.599699 2.949534 5.052506 16 C 1.736779 4.211310 7.169749 2.945723 4.263207 17 C 1.719411 6.317031 9.540368 5.003186 5.931298 18 C 2.541085 6.331338 8.806092 4.104949 5.332732 19 C 8.190891 11.560388 12.310121 8.009558 9.135728 20 C 3.986165 7.617637 9.514756 4.782756 6.031338 21 C 4.702628 8.695774 10.862741 6.098537 7.015238 22 C 6.074934 9.921738 11.666174 6.984929 7.919288 23 C 6.761098 10.196339 11.260774 6.791577 7.965987 24 C 6.291550 9.298318 9.966204 5.639240 7.112418 25 C 4.977209 7.980654 9.022011 4.504060 6.096159 26 C 5.266810 2.371879 3.619182 2.355671 3.026423 27 C 6.425763 3.620458 2.345400 2.647562 3.662680 28 C 7.587083 4.073153 1.343353 4.030718 4.681032 29 C 7.825936 3.614677 2.347564 4.941176 5.159382 30 C 6.909569 2.344417 3.603893 4.791504 4.726964 31 C 5.596054 1.358424 4.058273 3.678794 3.697552 32 H 7.992291 6.954079 6.883958 4.778991 3.124255 33 H 6.832323 3.481886 4.982720 4.259345 2.135149 34 H 4.152554 4.778166 5.741804 0.975147 3.181409 35 H 2.840390 2.272335 6.215562 3.353163 4.125904 36 H 2.455738 7.228305 10.618626 6.066310 6.858907 37 H 4.426717 8.696538 11.380540 6.595573 7.263730 38 H 6.773529 10.779315 12.710993 8.004504 8.764699 39 H 7.115395 9.744780 9.815246 5.826344 7.440505 40 H 4.916542 7.368535 8.018332 3.656586 5.603428 41 H 6.572209 4.508162 2.587091 2.252229 3.767845 42 H 8.857838 4.504470 2.586076 5.983497 6.127149 43 H 7.341160 2.553453 4.504704 5.757969 5.456456 44 H 4.192066 2.293613 6.120138 3.357229 2.075655 45 H 3.519895 3.815268 6.768395 2.735861 2.038678 46 H 4.202081 4.644707 5.474519 2.605863 5.162413 47 H 3.441676 4.395128 6.574603 3.930900 5.958363 48 H 4.593696 3.481196 4.884393 3.352523 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405749 6.398006 0.000000 9 N 9.120916 11.183559 7.630403 0.000000 10 C 1.317228 1.358431 5.693035 9.864879 0.000000 11 C 2.201806 1.316914 5.647985 11.285062 2.085397 12 C 2.432743 3.601248 3.367179 10.032847 3.470694 13 C 3.305908 4.409358 2.975197 10.018132 4.293872 14 C 4.603983 5.896061 2.478615 10.050285 5.722237 15 C 5.734262 6.926681 3.180215 10.370859 6.775101 16 C 4.694263 6.421754 1.299494 8.886875 5.964204 17 C 6.013422 8.036887 2.302590 7.750881 7.326230 18 C 5.212041 7.342983 1.381418 6.859047 6.510130 19 C 8.191154 10.315379 6.490325 1.156906 9.021727 20 C 5.585359 7.821841 2.466975 5.385415 6.794257 21 C 6.483491 8.736099 3.729493 4.826090 7.647381 22 C 7.202670 9.446448 4.874350 3.504855 8.253481 23 C 7.133354 9.328658 5.087712 2.591600 8.087196 24 C 6.322706 8.473404 4.253272 3.507912 7.278919 25 C 5.496883 7.681042 2.874710 4.829508 6.591642 26 C 4.055357 4.388751 4.436091 11.362539 4.686237 27 C 4.435921 4.483462 5.202353 11.549751 4.812324 28 C 5.526290 5.073469 6.548389 12.868138 5.673287 29 C 6.217058 5.551861 7.214573 13.945312 6.355015 30 C 5.952553 5.471638 6.687909 13.800503 6.259763 31 C 4.938837 4.910880 5.360952 12.572983 5.474842 32 H 2.097375 2.149941 6.306057 9.547434 1.080732 33 H 3.230636 2.143582 6.153152 12.238704 3.144724 34 H 3.183372 4.948431 1.961199 8.168745 4.305842 35 H 5.087973 6.147963 3.317772 10.941568 6.150214 36 H 6.884291 8.930856 3.344343 7.699995 8.181715 37 H 6.847223 9.059618 4.065125 5.629829 8.038672 38 H 8.028154 10.253051 5.831573 3.483623 9.046578 39 H 6.587881 8.618349 4.893809 3.489406 7.420624 40 H 5.097137 7.171717 2.528029 5.643668 6.169101 41 H 4.220468 4.524285 4.955778 10.755285 4.599029 42 H 7.165170 6.279523 8.287541 14.949232 7.182976 43 H 6.744898 6.151155 7.440583 14.702864 7.030081 44 H 3.259607 3.965357 4.086846 10.966440 4.120350 45 H 2.507168 4.178441 2.754716 9.210417 3.736046 46 H 5.621556 6.933406 3.006152 9.654353 6.640442 47 H 6.627314 7.918419 3.469826 10.538780 7.732032 48 H 6.095220 6.952796 4.188054 11.338051 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380483 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891888 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975749 2.527325 1.506669 2.481831 17 C 7.229049 4.805531 4.827551 3.916472 4.667640 18 C 6.667984 4.391130 4.281427 3.673976 4.351635 19 C 10.330432 8.961158 8.939235 8.924431 9.274618 20 C 7.366230 5.365350 5.294165 4.938758 5.488077 21 C 8.345228 6.398607 6.530843 6.145095 6.774874 22 C 9.214930 7.475301 7.596905 7.342414 7.890604 23 C 9.213336 7.668124 7.634497 7.542100 7.939752 24 C 8.334174 6.830278 6.609488 6.601387 6.880610 25 C 7.367835 5.636517 5.356525 5.241275 5.570725 26 C 3.313420 2.514659 1.525440 2.537088 3.000439 27 C 3.711263 3.579588 2.535115 3.621903 3.666174 28 C 4.379447 4.715227 3.805638 4.765441 4.658595 29 C 4.705264 5.072307 4.346934 5.118571 5.099412 30 C 4.392311 4.384549 3.843940 4.416956 4.642281 31 C 3.702391 3.103890 2.557425 3.121708 3.620384 32 H 3.128339 4.456548 5.220771 6.623062 7.623287 33 H 1.080487 2.867040 3.580530 4.883180 5.917513 34 H 4.326798 2.644617 1.931328 2.507984 3.107127 35 H 4.933359 2.744574 2.164613 1.092171 2.154604 36 H 8.153304 5.766515 5.886873 4.952379 5.664541 37 H 8.588755 6.547049 6.816570 6.306915 7.048963 38 H 10.049061 8.333783 8.556352 8.272500 8.869295 39 H 8.581016 7.288502 6.952838 7.078235 7.223008 40 H 6.822647 5.152520 4.643027 4.617548 4.797684 41 H 3.979938 3.821845 2.729825 3.865831 3.819174 42 H 5.535997 6.119008 5.429691 6.169034 6.063388 43 H 5.047562 5.061103 4.689136 5.087621 5.353318 44 H 2.737438 1.090178 2.183709 2.824586 4.234390 45 H 3.301973 1.089541 2.177438 2.730618 4.176339 46 H 6.050614 4.215427 2.777056 2.167137 1.091028 47 H 6.849803 4.714549 3.512396 2.173208 1.092111 48 H 5.885030 4.246416 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718353 3.028918 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198295 4.267479 1.434696 2.793822 24 C 5.540145 4.932870 3.762616 2.453798 2.418188 25 C 4.158403 3.753231 2.486498 3.719713 1.397671 26 C 3.869847 6.254715 5.768851 10.311372 6.779076 27 C 4.880528 7.249790 6.575019 10.562581 7.396989 28 C 6.130257 8.536179 7.923464 11.900636 8.774650 29 C 6.575741 8.987575 8.560701 12.938533 9.562231 30 C 5.867741 8.211912 7.964558 12.743802 9.100189 31 C 4.528023 6.853839 6.612100 11.496467 7.769605 32 H 6.742749 7.914500 7.011081 8.798039 7.081373 33 H 5.746395 7.658105 7.228182 11.255238 8.074439 34 H 2.474106 4.225377 3.211213 7.113457 3.810176 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490691 1.079139 2.203808 6.596905 2.931261 37 H 4.821513 2.743971 2.723856 4.582882 2.157279 38 H 6.860839 5.069335 4.645773 2.670527 3.401931 39 H 6.182211 5.870263 4.631731 2.672864 3.401049 40 H 3.778537 4.019627 2.684245 4.593210 2.146479 41 H 4.904319 7.156600 6.307581 9.811070 6.943509 42 H 7.639393 10.053121 9.636628 13.957821 10.632568 43 H 6.506234 8.763132 8.656879 13.628124 9.867356 44 H 3.400093 5.170488 5.022254 9.879282 6.135982 45 H 2.558895 3.943994 3.543074 8.124841 4.482529 46 H 2.770012 4.799532 4.202648 8.595177 5.103891 47 H 2.686099 4.466774 4.388920 9.434107 5.580487 48 H 3.436651 5.700038 5.408254 10.257273 6.537453 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042205 9.084505 9.045276 7.945156 6.735452 27 C 8.719942 9.630807 9.394168 8.181364 7.095173 28 C 10.100130 11.012930 10.754775 9.521492 8.457549 29 C 10.849764 11.861612 11.730234 10.552596 9.408149 30 C 10.321284 11.431543 11.461747 10.378814 9.147417 31 C 8.966276 10.098756 10.187340 9.154920 7.893486 32 H 7.840324 8.276773 8.007412 7.256825 6.763173 33 H 9.082939 10.036299 10.088849 9.190128 8.144384 34 H 5.130297 6.017342 5.859938 4.746417 3.564670 35 H 6.797624 8.066601 8.396717 7.543975 6.170918 36 H 2.929301 4.245967 5.259989 5.268303 4.272719 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285360 9.081959 8.713657 7.448268 6.462970 42 H 11.926881 12.928200 12.768833 11.570973 10.447656 43 H 11.040690 12.203103 12.317361 11.281467 10.017611 44 H 7.090754 8.244612 8.557824 7.787010 6.556625 45 H 5.413431 6.511710 6.812634 6.099614 4.913812 46 H 6.457845 7.445120 7.323685 6.167815 4.937681 47 H 6.776718 7.932029 8.084718 7.119861 5.808026 48 H 7.837835 8.941699 8.944280 7.835639 6.553123 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660987 5.655553 6.493305 7.263087 7.268252 33 H 3.139862 3.619042 4.026055 4.049332 3.616194 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758639 4.033985 4.985819 5.040572 4.088538 36 H 7.308531 8.324965 9.605880 10.026606 9.206687 37 H 8.337304 9.155013 10.520320 11.155524 10.503051 38 H 10.059589 10.651295 12.034970 12.853466 12.377012 39 H 8.172536 8.225622 9.514292 10.638460 10.605571 40 H 5.921320 6.165146 7.505905 8.506509 8.338092 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969147 4.899073 4.952533 4.021215 45 H 3.460110 4.490121 5.708640 6.124916 5.416833 46 H 3.319199 3.651097 4.734073 5.440768 5.224089 47 H 4.011039 4.727884 5.640797 5.965557 5.414584 48 H 2.674017 3.196307 3.933210 4.245556 3.861641 31 32 33 34 35 31 C 0.000000 32 H 6.516404 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934843 4.911492 0.000000 35 H 2.822062 7.124883 4.814854 3.506072 0.000000 36 H 7.851680 8.718841 8.589423 5.264572 5.207349 37 H 9.126932 8.298071 9.263283 5.657350 6.806065 38 H 11.029199 9.025788 10.875312 7.038965 8.934049 39 H 9.456475 7.310635 9.459397 5.028712 8.083659 40 H 7.142018 6.411336 7.557649 2.781539 5.630640 41 H 3.363022 5.301006 4.159823 3.175947 4.518454 42 H 3.383933 8.049214 4.813676 6.931871 6.047474 43 H 2.131760 8.058611 4.140119 6.556103 4.556139 44 H 2.785536 5.155753 2.705628 3.635896 2.578561 45 H 4.092606 4.583712 3.796958 2.550770 3.021589 46 H 4.245161 7.382242 6.227237 2.679919 3.059485 47 H 4.435594 8.574526 6.848997 3.916092 2.519365 48 H 3.077750 7.890656 5.746817 3.777904 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318203 0.000000 38 H 4.710393 2.458442 0.000000 39 H 6.280031 4.949500 4.293819 0.000000 40 H 4.740677 4.289743 4.949693 2.472886 0.000000 41 H 8.232531 8.831845 10.124656 7.389833 5.487345 42 H 11.088051 12.237943 13.925128 11.616251 9.525928 43 H 9.708406 11.138181 13.116488 11.561489 9.251070 44 H 6.066346 7.098768 9.049588 8.302110 6.116753 45 H 4.852530 5.510593 7.327836 6.672131 4.604487 46 H 5.807937 6.890394 8.470670 6.393412 4.055693 47 H 5.354476 6.961441 8.862514 7.537793 5.147906 48 H 6.693417 8.112301 9.930215 8.103198 5.716273 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458662 5.951103 4.496244 0.000000 45 H 4.572985 7.182440 6.060077 1.771719 0.000000 46 H 3.492025 6.395892 6.057931 4.764046 4.401446 47 H 4.896171 6.880264 5.993623 4.925801 4.822362 48 H 3.557672 5.141862 4.557517 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5212772094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000015 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1285 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1366 735. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000578 -0.000000606 2 9 0.000000063 -0.000000079 -0.000000106 3 9 0.000000660 0.000000867 0.000000441 4 8 0.000000064 0.000000244 0.000000056 5 7 -0.000000222 -0.000000092 0.000000175 6 7 -0.000000433 0.000000231 0.000000765 7 7 -0.000000697 0.000000333 0.000000842 8 7 0.000000033 -0.000000344 -0.000000022 9 7 -0.000000417 -0.000000151 0.000000067 10 6 -0.000000457 0.000000379 0.000000509 11 6 -0.000000091 0.000000761 0.000000580 12 6 -0.000000387 -0.000000121 0.000000158 13 6 0.000000222 0.000000017 -0.000000061 14 6 0.000000153 -0.000000222 -0.000000301 15 6 0.000000612 -0.000000030 -0.000000418 16 6 0.000000092 -0.000000199 -0.000000324 17 6 -0.000000103 -0.000000646 -0.000000437 18 6 -0.000000044 -0.000000349 -0.000000491 19 6 -0.000000037 -0.000000375 0.000000304 20 6 -0.000000176 -0.000000367 -0.000000247 21 6 -0.000000388 -0.000000378 -0.000000459 22 6 -0.000000554 -0.000000359 -0.000000083 23 6 -0.000000393 -0.000000192 -0.000000169 24 6 -0.000000074 -0.000000125 -0.000000250 25 6 -0.000000286 -0.000000123 -0.000000083 26 6 0.000000198 0.000000251 0.000000081 27 6 0.000000406 0.000000503 0.000000176 28 6 0.000000624 0.000000593 0.000000171 29 6 0.000000514 0.000000535 0.000000268 30 6 0.000000366 0.000000286 0.000000035 31 6 0.000000238 0.000000141 -0.000000021 32 1 -0.000000614 0.000000430 0.000000879 33 1 -0.000000313 0.000000206 0.000000523 34 1 0.000000054 0.000000071 0.000000122 35 1 0.000000157 -0.000000215 -0.000000369 36 1 -0.000000325 -0.000000798 -0.000000597 37 1 -0.000000483 -0.000000626 -0.000000382 38 1 -0.000000538 -0.000000565 -0.000000174 39 1 0.000000024 0.000000005 0.000000097 40 1 0.000000077 -0.000000050 -0.000000064 41 1 0.000000454 0.000000524 0.000000261 42 1 0.000000641 0.000000646 0.000000238 43 1 0.000000356 0.000000209 -0.000000012 44 1 -0.000000264 -0.000000078 0.000000050 45 1 -0.000000292 -0.000000139 0.000000124 46 1 0.000000546 0.000000068 -0.000000321 47 1 0.000000539 -0.000000189 -0.000000579 48 1 0.000000620 0.000000090 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000879 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000509 RMS 0.000000119 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 74 DE= 3.14D-11 DEPred=-3.90D-11 R=-8.04D-01 Trust test=-8.04D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00294 0.00333 0.00554 0.00787 Eigenvalues --- 0.01011 0.01149 0.01436 0.01586 0.01652 Eigenvalues --- 0.01824 0.01940 0.02005 0.02123 0.02130 Eigenvalues --- 0.02177 0.02182 0.02213 0.02224 0.02233 Eigenvalues --- 0.02238 0.02247 0.02248 0.02264 0.02275 Eigenvalues --- 0.02279 0.02294 0.02303 0.02318 0.02355 Eigenvalues --- 0.02511 0.02580 0.02638 0.03227 0.03461 Eigenvalues --- 0.04317 0.04780 0.04991 0.05126 0.05476 Eigenvalues --- 0.05592 0.05685 0.05991 0.06544 0.06833 Eigenvalues --- 0.07301 0.08243 0.09111 0.09472 0.12698 Eigenvalues --- 0.15460 0.15845 0.15918 0.15995 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16030 0.16067 0.16940 0.17269 0.17537 Eigenvalues --- 0.19143 0.19686 0.21196 0.22029 0.22269 Eigenvalues --- 0.22581 0.23012 0.23372 0.23573 0.23670 Eigenvalues --- 0.24051 0.24656 0.24944 0.24995 0.25038 Eigenvalues --- 0.25155 0.25437 0.25856 0.26092 0.26572 Eigenvalues --- 0.28054 0.28902 0.29498 0.30410 0.31093 Eigenvalues --- 0.32616 0.33681 0.34282 0.34600 0.34725 Eigenvalues --- 0.34748 0.34968 0.35034 0.35106 0.35478 Eigenvalues --- 0.35532 0.35568 0.35593 0.35617 0.35665 Eigenvalues --- 0.35899 0.35942 0.36103 0.36225 0.37592 Eigenvalues --- 0.39378 0.39945 0.40466 0.42459 0.42802 Eigenvalues --- 0.43424 0.44013 0.45982 0.46101 0.46918 Eigenvalues --- 0.47154 0.47276 0.47406 0.47833 0.48202 Eigenvalues --- 0.48477 0.48953 0.50159 0.51924 0.52303 Eigenvalues --- 0.53106 0.53950 0.55584 0.59625 0.63216 Eigenvalues --- 0.66264 1.02815 1.30726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.49470776D-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: 0.37510 0.62490 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 0.00000 1.84276 R7 2.55498 0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.048028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972947 7.928205 6.664836 2 9 0 -2.016161 10.804514 2.820271 3 9 0 2.344731 9.414233 -0.075980 4 8 0 1.087823 8.427466 4.442850 5 7 0 1.127867 11.183916 5.098873 6 7 0 2.113235 10.903746 5.981232 7 7 0 2.743711 12.571472 4.596198 8 7 0 -0.486054 7.382801 6.488525 9 7 0 3.760041 4.253321 12.002152 10 6 0 3.054931 11.759017 5.639459 11 6 0 1.526713 12.177238 4.283539 12 6 0 -0.105711 10.428691 5.104396 13 6 0 -0.056826 9.192874 4.166628 14 6 0 -1.345887 8.330523 4.365781 15 6 0 -1.351019 7.105471 3.440794 16 6 0 -1.469452 7.876120 5.796970 17 6 0 -2.189797 7.236963 8.030573 18 6 0 -0.870083 7.019977 7.764925 19 6 0 2.981402 4.724909 11.288179 20 6 0 0.124259 6.439272 8.684712 21 6 0 -0.111585 6.383534 10.062086 22 6 0 0.818879 5.820929 10.917631 23 6 0 2.013442 5.307992 10.404199 24 6 0 2.264001 5.367334 9.031245 25 6 0 1.324891 5.929121 8.183004 26 6 0 0.055932 9.654895 2.717218 27 6 0 1.166443 9.314378 1.949499 28 6 0 1.262912 9.758381 0.642231 29 6 0 0.289382 10.541636 0.048762 30 6 0 -0.823597 10.889374 0.803620 31 6 0 -0.916903 10.443660 2.108419 32 1 0 3.998572 11.804283 6.164316 33 1 0 0.904309 12.576073 3.495507 34 1 0 0.953505 8.014718 5.316067 35 1 0 -2.208348 8.957932 4.130499 36 1 0 -2.739661 7.013064 8.931716 37 1 0 -1.023507 6.799289 10.475486 38 1 0 0.630538 5.783525 11.984229 39 1 0 3.191730 4.971181 8.635009 40 1 0 1.514465 5.971065 7.117714 41 1 0 1.950167 8.707153 2.381132 42 1 0 0.405459 10.868381 -0.977350 43 1 0 -1.620077 11.499987 0.395492 44 1 0 -0.926495 11.086840 4.818666 45 1 0 -0.258429 10.105046 6.133488 46 1 0 -0.459441 6.501162 3.614692 47 1 0 -2.233429 6.489523 3.626987 48 1 0 -1.363290 7.411824 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895842 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655785 4.232946 4.793052 0.000000 5 N 5.465214 3.901395 5.602824 2.833723 0.000000 6 N 5.932149 5.201290 6.241959 3.090315 1.352036 7 N 7.649795 5.378888 5.653017 4.465229 2.188366 8 N 2.552095 5.244562 7.431876 2.784457 4.357104 9 N 9.344776 12.672394 13.210578 9.039208 10.129993 10 C 7.215388 5.880039 6.218411 4.049767 2.082438 11 C 6.631122 4.071544 5.225778 3.778729 1.345561 12 C 4.111987 3.001381 5.819801 2.422203 1.446413 13 C 4.042795 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993075 5.875741 2.436859 3.846912 15 C 3.701619 3.809250 5.599701 2.949532 5.052506 16 C 1.736779 4.211308 7.169750 2.945723 4.263206 17 C 1.719411 6.317025 9.540369 5.003184 5.931290 18 C 2.541085 6.331336 8.806093 4.104949 5.332732 19 C 8.190890 11.560393 12.310126 8.009563 9.135747 20 C 3.986165 7.617637 9.514758 4.782758 6.031345 21 C 4.702628 8.695767 10.862735 6.098529 7.015227 22 C 6.074934 9.921734 11.666170 6.984924 7.919284 23 C 6.761097 10.196343 11.260777 6.791581 7.966003 24 C 6.291548 9.298328 9.966216 5.639253 7.112453 25 C 4.977207 7.980663 9.022023 4.504075 6.096192 26 C 5.266806 2.371879 3.619181 2.355671 3.026422 27 C 6.425762 3.620458 2.345400 2.647563 3.662679 28 C 7.587082 4.073153 1.343353 4.030718 4.681030 29 C 7.825933 3.614677 2.347564 4.941176 5.159379 30 C 6.909564 2.344417 3.603893 4.791504 4.726961 31 C 5.596048 1.358424 4.058273 3.678795 3.697550 32 H 7.992282 6.954076 6.883954 4.778995 3.124255 33 H 6.832308 3.481882 4.982727 4.259351 2.135149 34 H 4.152552 4.778166 5.741805 0.975147 3.181413 35 H 2.840389 2.272333 6.215561 3.353163 4.125904 36 H 2.455739 7.228299 10.618627 6.066307 6.858897 37 H 4.426717 8.696523 11.380527 6.595558 7.263700 38 H 6.773529 10.779307 12.710985 8.004495 8.764684 39 H 7.115393 9.744797 9.815266 5.826365 7.440556 40 H 4.916539 7.368552 8.018352 3.656614 5.603480 41 H 6.572208 4.508162 2.587091 2.252230 3.767844 42 H 8.857836 4.504470 2.586076 5.983498 6.127146 43 H 7.341155 2.553453 4.504704 5.757969 5.456454 44 H 4.192050 2.293613 6.120138 3.357229 2.075655 45 H 3.519882 3.815269 6.768394 2.735860 2.038678 46 H 4.202088 4.644709 5.474525 2.605863 5.162415 47 H 3.441688 4.395128 6.574606 3.930900 5.958363 48 H 4.593703 3.481198 4.884394 3.352520 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405758 6.398015 0.000000 9 N 9.120943 11.183591 7.630403 0.000000 10 C 1.317228 1.358431 5.693044 9.864913 0.000000 11 C 2.201806 1.316914 5.647993 11.285087 2.085397 12 C 2.432743 3.601248 3.367183 10.032859 3.470694 13 C 3.305908 4.409361 2.975199 10.018138 4.293873 14 C 4.603985 5.896063 2.478615 10.050285 5.722239 15 C 5.734263 6.926684 3.180211 10.370850 6.775103 16 C 4.694264 6.421755 1.299494 8.886875 5.964205 17 C 6.013416 8.036879 2.302590 7.750879 7.326225 18 C 5.212044 7.342986 1.381418 6.859047 6.510134 19 C 8.191179 10.315408 6.490325 1.156906 9.021758 20 C 5.585370 7.821851 2.466975 5.385415 6.794269 21 C 6.483480 8.736088 3.729491 4.826090 7.647371 22 C 7.202667 9.446445 4.874348 3.504855 8.253479 23 C 7.133376 9.328682 5.087712 2.591600 8.087222 24 C 6.322750 8.473451 4.253273 3.507912 7.278970 25 C 5.496924 7.681085 2.874712 4.829508 6.591688 26 C 4.055355 4.388752 4.436093 11.362545 4.686236 27 C 4.435919 4.483465 5.202354 11.549756 4.812323 28 C 5.526286 5.073471 6.548390 12.868144 5.673284 29 C 6.217054 5.551860 7.214574 13.945318 6.355011 30 C 5.952550 5.471636 6.687910 13.800509 6.259760 31 C 4.938835 4.910878 5.360953 12.572989 5.474839 32 H 2.097375 2.149941 6.306067 9.547473 1.080732 33 H 3.230636 2.143583 6.153158 12.238726 3.144724 34 H 3.183378 4.948440 1.961200 8.168750 4.305850 35 H 5.087974 6.147963 3.317773 10.941569 6.150215 36 H 6.884283 8.930845 3.344343 7.699992 8.181706 37 H 6.847192 9.059584 4.065120 5.629830 8.038639 38 H 8.028139 10.253035 5.831571 3.483623 9.046562 39 H 6.587944 8.618419 4.893812 3.489406 7.420697 40 H 5.097200 7.171782 2.528033 5.643668 6.169170 41 H 4.220466 4.524290 4.955780 10.755291 4.599029 42 H 7.165166 6.279521 8.287542 14.949238 7.182972 43 H 6.744895 6.151151 7.440584 14.702870 7.030077 44 H 3.259607 3.965355 4.086848 10.966452 4.120349 45 H 2.507168 4.178441 2.754721 9.210429 3.736046 46 H 5.621558 6.933412 3.006145 9.654341 6.640446 47 H 6.627316 7.918422 3.469822 10.538769 7.732034 48 H 6.095218 6.952797 4.188050 11.338041 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801646 2.546742 1.563647 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975747 2.527325 1.506669 2.481832 17 C 7.229040 4.805523 4.827548 3.916472 4.667644 18 C 6.667985 4.391129 4.281426 3.673976 4.351633 19 C 10.330455 8.961169 8.939240 8.924431 9.274610 20 C 7.366238 5.365353 5.294166 4.938757 5.488073 21 C 8.345216 6.398595 6.530836 6.145092 6.774872 22 C 9.214926 7.475295 7.596901 7.342411 7.890601 23 C 9.213355 7.668133 7.634501 7.542100 7.939744 24 C 8.334213 6.830301 6.609500 6.601389 6.880598 25 C 7.367871 5.636540 5.356538 5.241277 5.570714 26 C 3.313423 2.514658 1.525440 2.537088 3.000440 27 C 3.711267 3.579587 2.535115 3.621904 3.666176 28 C 4.379450 4.715227 3.805638 4.765442 4.658597 29 C 4.705265 5.072306 4.346934 5.118572 5.099414 30 C 4.392310 4.384549 3.843940 4.416956 4.642283 31 C 3.702390 3.103890 2.557425 3.121708 3.620385 32 H 3.128339 4.456548 5.220772 6.623064 7.623289 33 H 1.080487 2.867040 3.580533 4.883181 5.917516 34 H 4.326806 2.644618 1.931329 2.507983 3.107123 35 H 4.933359 2.744575 2.164613 1.092171 2.154604 36 H 8.153293 5.766505 5.886870 4.952379 5.664546 37 H 8.588723 6.547024 6.816554 6.306909 7.048965 38 H 10.049045 8.333770 8.556343 8.272496 8.869294 39 H 8.581074 7.288536 6.952858 7.078238 7.222993 40 H 6.822703 5.152557 4.643050 4.617552 4.797667 41 H 3.979945 3.821844 2.729825 3.865832 3.819175 42 H 5.535997 6.119008 5.429691 6.169034 6.063391 43 H 5.047560 5.061103 4.689136 5.087620 5.353320 44 H 2.737436 1.090178 2.183709 2.824585 4.234390 45 H 3.301972 1.089541 2.177438 2.730620 4.176339 46 H 6.050620 4.215427 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173207 1.092111 48 H 5.885032 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718351 3.028920 2.501465 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753228 2.486497 3.719713 1.397670 26 C 3.869846 6.254713 5.768851 10.311377 6.779077 27 C 4.880528 7.249790 6.575020 10.562587 7.396991 28 C 6.130257 8.536178 7.923465 11.900641 8.774652 29 C 6.575740 8.987574 8.560701 12.938538 9.562232 30 C 5.867740 8.211909 7.964557 12.743807 9.100190 31 C 4.528021 6.853836 6.612099 11.496472 7.769606 32 H 6.742751 7.914495 7.011086 8.798075 7.081387 33 H 5.746393 7.658094 7.228181 11.255258 8.074445 34 H 2.474106 4.225375 3.211213 7.113461 3.810177 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821509 2.743975 2.723855 4.582882 2.157279 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182212 5.870259 4.631731 2.672864 3.401049 40 H 3.778539 4.019622 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307582 9.811075 6.943511 42 H 7.639393 10.053120 9.636627 13.957827 10.632569 43 H 6.506233 8.763128 8.656877 13.628130 9.867356 44 H 3.400089 5.170477 5.022251 9.879292 6.135983 45 H 2.558893 3.943984 3.543072 8.124852 4.482533 46 H 2.770012 4.799535 4.202645 8.595166 5.103885 47 H 2.686101 4.466781 4.388920 9.434097 5.580484 48 H 3.436651 5.700042 5.408252 10.257265 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042198 9.084501 9.045280 7.945168 6.735464 27 C 8.719935 9.630803 9.394172 8.181376 7.095185 28 C 10.100124 11.012926 10.754779 9.521504 8.457561 29 C 10.849758 11.861608 11.730238 10.552607 9.408159 30 C 10.321277 11.431539 11.461751 10.378825 9.147428 31 C 8.966269 10.098752 10.187343 9.154931 7.893497 32 H 7.840314 8.276773 8.007442 7.256882 6.763224 33 H 9.082927 10.036294 10.088865 9.190163 8.144415 34 H 5.130290 6.017337 5.859941 4.746429 3.564684 35 H 6.797622 8.066600 8.396718 7.543978 6.170921 36 H 2.929305 4.245968 5.259987 5.268298 4.272714 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285354 9.081955 8.713661 7.448281 6.462983 42 H 11.926875 12.928196 12.768836 11.570984 10.447666 43 H 11.040683 12.203098 12.317365 11.281477 10.017621 44 H 7.090742 8.244606 8.557832 7.787030 6.556644 45 H 5.413419 6.511703 6.812642 6.099637 4.913835 46 H 6.457843 7.445115 7.323674 6.167799 4.937666 47 H 6.776721 7.932029 8.084709 7.119844 5.808010 48 H 7.837833 8.941695 8.944272 7.835628 6.553113 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660986 5.655552 6.493302 7.263083 7.268248 33 H 3.139866 3.619048 4.026061 4.049336 3.616195 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758638 4.033984 4.985818 5.040570 4.088537 36 H 7.308529 8.324965 9.605879 10.026604 9.206684 37 H 8.337290 9.154999 10.520306 11.155510 10.503036 38 H 10.059581 10.651287 12.034961 12.853457 12.377004 39 H 8.172555 8.225642 9.514311 10.638478 10.605589 40 H 5.921341 6.165168 7.505925 8.506528 8.338110 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969147 4.899073 4.952534 4.021216 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319202 3.651102 4.734079 5.440774 5.224093 47 H 4.011039 4.727885 5.640798 5.965558 5.414584 48 H 2.674017 3.196307 3.933211 4.245557 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516401 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934851 4.911499 0.000000 35 H 2.822061 7.124884 4.814852 3.506072 0.000000 36 H 7.851676 8.718834 8.589410 5.264570 5.207349 37 H 9.126917 8.298037 9.263251 5.657336 6.806060 38 H 11.029191 9.025772 10.875296 7.038957 8.934047 39 H 9.456493 7.310718 9.459448 5.028732 8.083664 40 H 7.142036 6.411410 7.557698 2.781569 5.630644 41 H 3.363022 5.301006 4.159831 3.175948 4.518453 42 H 3.383933 8.049209 4.813679 6.931872 6.047473 43 H 2.131760 8.058606 4.140118 6.556103 4.556138 44 H 2.785536 5.155752 2.705625 3.635896 2.578560 45 H 4.092606 4.583712 3.796957 2.550771 3.021592 46 H 4.245164 7.382245 6.227244 2.679915 3.059485 47 H 4.435594 8.574529 6.848999 3.916090 2.519364 48 H 3.077752 7.890655 5.746820 3.777899 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318213 0.000000 38 H 4.710397 2.458443 0.000000 39 H 6.280025 4.949500 4.293819 0.000000 40 H 4.740669 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831832 10.124648 7.389854 5.487369 42 H 11.088049 12.237929 13.925119 11.616269 9.525946 43 H 9.708402 11.138166 13.116479 11.561506 9.251086 44 H 6.066334 7.098741 9.049574 8.302140 6.116785 45 H 4.852519 5.510565 7.327822 6.672164 4.604525 46 H 5.807942 6.890395 8.470667 6.393392 4.055671 47 H 5.354485 6.961451 8.862518 7.537771 5.147881 48 H 6.693422 8.112302 9.930213 8.103184 5.716259 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458662 5.951103 4.496245 0.000000 45 H 4.572984 7.182440 6.060078 1.771719 0.000000 46 H 3.492030 6.395897 6.057935 4.764047 4.401445 47 H 4.896173 6.880265 5.993623 4.925800 4.822363 48 H 3.557671 5.141864 4.557520 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209616274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000005 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2811 2692. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000074 -0.000000622 -0.000000538 2 9 0.000000072 -0.000000070 -0.000000141 3 9 0.000000724 0.000000830 0.000000383 4 8 0.000000154 0.000000224 0.000000111 5 7 -0.000000249 0.000000133 0.000000549 6 7 -0.000000565 0.000000216 0.000000293 7 7 -0.000000287 0.000000561 0.000000782 8 7 0.000000040 -0.000000180 -0.000000325 9 7 -0.000000393 -0.000000137 0.000000080 10 6 -0.000000507 0.000000340 0.000000793 11 6 -0.000000502 0.000000068 0.000000551 12 6 -0.000000161 0.000000099 0.000000145 13 6 0.000000109 0.000000042 -0.000000006 14 6 0.000000179 -0.000000132 -0.000000275 15 6 0.000000498 -0.000000033 -0.000000403 16 6 0.000000060 -0.000000281 -0.000000306 17 6 -0.000000291 -0.000000619 -0.000000506 18 6 -0.000000182 -0.000000381 -0.000000337 19 6 -0.000000346 -0.000000203 0.000000013 20 6 -0.000000195 -0.000000362 -0.000000193 21 6 -0.000000386 -0.000000530 -0.000000195 22 6 -0.000000446 -0.000000486 -0.000000211 23 6 -0.000000291 -0.000000244 -0.000000053 24 6 -0.000000042 -0.000000083 0.000000034 25 6 0.000000001 -0.000000141 -0.000000154 26 6 0.000000275 0.000000223 0.000000058 27 6 0.000000389 0.000000471 0.000000232 28 6 0.000000548 0.000000613 0.000000270 29 6 0.000000538 0.000000526 0.000000189 30 6 0.000000350 0.000000306 0.000000071 31 6 0.000000249 0.000000137 0.000000006 32 1 -0.000000560 0.000000463 0.000000876 33 1 -0.000000292 0.000000308 0.000000457 34 1 0.000000096 0.000000096 0.000000027 35 1 0.000000149 -0.000000243 -0.000000338 36 1 -0.000000302 -0.000000786 -0.000000630 37 1 -0.000000508 -0.000000714 -0.000000389 38 1 -0.000000602 -0.000000616 -0.000000242 39 1 0.000000037 0.000000115 0.000000075 40 1 0.000000125 0.000000025 -0.000000089 41 1 0.000000433 0.000000534 0.000000254 42 1 0.000000638 0.000000651 0.000000235 43 1 0.000000340 0.000000227 -0.000000005 44 1 -0.000000275 -0.000000138 0.000000092 45 1 -0.000000322 -0.000000150 0.000000032 46 1 0.000000580 0.000000066 -0.000000313 47 1 0.000000578 -0.000000184 -0.000000591 48 1 0.000000621 0.000000062 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000876 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000036 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 75 DE= -2.73D-11 DEPred=-5.05D-11 R= 5.41D-01 Trust test= 5.41D-01 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00258 0.00266 0.00305 0.00366 0.00796 Eigenvalues --- 0.01006 0.01156 0.01415 0.01641 0.01707 Eigenvalues --- 0.01824 0.01939 0.02000 0.02123 0.02130 Eigenvalues --- 0.02176 0.02181 0.02212 0.02225 0.02232 Eigenvalues --- 0.02238 0.02246 0.02248 0.02264 0.02272 Eigenvalues --- 0.02280 0.02296 0.02304 0.02328 0.02375 Eigenvalues --- 0.02511 0.02601 0.02649 0.03224 0.03460 Eigenvalues --- 0.04372 0.04772 0.04965 0.05127 0.05484 Eigenvalues --- 0.05593 0.05692 0.05985 0.06537 0.06891 Eigenvalues --- 0.07293 0.08241 0.09136 0.09550 0.12743 Eigenvalues --- 0.15585 0.15838 0.15926 0.15997 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16020 Eigenvalues --- 0.16034 0.16077 0.16922 0.17287 0.17548 Eigenvalues --- 0.19165 0.19807 0.21168 0.22032 0.22282 Eigenvalues --- 0.22707 0.23001 0.23422 0.23603 0.23715 Eigenvalues --- 0.24106 0.24655 0.24954 0.24995 0.25041 Eigenvalues --- 0.25159 0.25468 0.25867 0.26126 0.27072 Eigenvalues --- 0.28128 0.28915 0.29507 0.30440 0.31097 Eigenvalues --- 0.32736 0.33929 0.34323 0.34601 0.34730 Eigenvalues --- 0.34846 0.34969 0.35068 0.35169 0.35479 Eigenvalues --- 0.35533 0.35570 0.35597 0.35635 0.35668 Eigenvalues --- 0.35911 0.35959 0.36103 0.36301 0.37835 Eigenvalues --- 0.39369 0.39956 0.40648 0.42539 0.42802 Eigenvalues --- 0.43426 0.44207 0.46097 0.46289 0.46922 Eigenvalues --- 0.47174 0.47275 0.47406 0.47951 0.48257 Eigenvalues --- 0.48515 0.49028 0.50341 0.51931 0.52357 Eigenvalues --- 0.53104 0.53946 0.55619 0.59661 0.63184 Eigenvalues --- 0.66780 1.02560 1.30911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-2.34218214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.83091 0.16909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61647 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 -0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R50 2.61156 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1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 0.00000 -0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 -0.00000 -0.00000 0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 0.00000 -0.00000 1.90861 A31 1.90286 0.00000 -0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 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2.10104 -0.00000 -0.00000 0.00000 -0.00000 2.10104 A56 2.09137 -0.00000 0.00000 -0.00000 0.00000 2.09137 A57 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A58 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A59 2.09294 0.00000 -0.00000 0.00000 0.00000 2.09294 A60 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A61 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A62 2.10009 -0.00000 -0.00000 0.00000 -0.00000 2.10009 A63 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 0.00000 -0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 -0.00000 -0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 0.00000 0.00000 0.00000 0.00000 2.13567 A68 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A69 2.09205 0.00000 -0.00000 0.00000 0.00000 2.09205 A70 2.08900 -0.00000 -0.00000 0.00000 0.00000 2.08900 A71 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A72 2.07026 0.00000 -0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 0.00000 -0.00000 0.00000 -0.00000 2.07425 A74 2.13868 -0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 -0.00000 -0.00000 -0.00000 -0.00000 2.06294 A76 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 0.00000 0.00000 -0.00000 -0.00000 2.12373 A78 2.07881 -0.00000 0.00000 0.00000 0.00000 2.07881 A79 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A80 2.08037 0.00000 -0.00000 0.00000 0.00000 2.08037 A81 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05299 -0.00000 -0.00000 -0.00000 -0.00000 2.05299 A83 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A84 3.14007 -0.00000 -0.00000 -0.00000 -0.00000 3.14007 A85 3.14369 -0.00000 -0.00000 -0.00000 -0.00000 3.14369 D1 -0.00060 -0.00000 -0.00000 0.00000 0.00000 -0.00060 D2 3.11414 -0.00000 -0.00000 -0.00000 -0.00000 3.11414 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11223 0.00000 -0.00000 -0.00000 -0.00000 -3.11223 D5 1.22001 0.00000 -0.00000 -0.00000 -0.00000 1.22001 D6 -0.89178 -0.00000 -0.00000 -0.00000 -0.00000 -0.89178 D7 -2.98790 0.00000 -0.00000 -0.00000 -0.00000 -2.98790 D8 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D9 3.11247 0.00000 -0.00000 0.00000 -0.00000 3.11247 D10 -0.00368 -0.00000 -0.00000 -0.00000 -0.00000 -0.00368 D11 -3.13854 -0.00000 -0.00000 0.00000 0.00000 -3.13854 D12 -3.11005 -0.00000 0.00000 -0.00000 0.00000 -3.11005 D13 0.03827 0.00000 0.00000 0.00000 0.00000 0.03828 D14 -1.58198 0.00000 0.00000 0.00000 0.00000 -1.58198 D15 2.55835 0.00000 -0.00000 0.00000 0.00000 2.55835 D16 0.51660 0.00000 -0.00000 0.00000 0.00000 0.51660 D17 1.52097 0.00000 -0.00000 0.00000 -0.00000 1.52096 D18 -0.62188 -0.00000 -0.00000 0.00000 -0.00000 -0.62188 D19 -2.66364 -0.00000 -0.00000 0.00000 -0.00000 -2.66364 D20 -0.00033 -0.00000 -0.00000 0.00000 -0.00000 -0.00033 D21 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D22 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13614 -0.00000 -0.00000 -0.00000 -0.00000 -3.13614 D24 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D25 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3.11074 0.00000 0.00000 -0.00000 0.00000 3.11074 D81 -3.12970 -0.00000 -0.00000 -0.00000 -0.00000 -3.12970 D82 0.00539 0.00000 -0.00000 -0.00000 -0.00000 0.00539 D83 0.00864 -0.00000 -0.00000 0.00000 -0.00000 0.00864 D84 -3.13946 0.00000 -0.00000 0.00000 0.00000 -3.13946 D85 0.00649 0.00000 -0.00000 0.00000 0.00000 0.00649 D86 3.13877 0.00000 -0.00000 0.00000 0.00000 3.13877 D87 -3.11616 0.00000 -0.00000 0.00000 0.00000 -3.11616 D88 0.01612 -0.00000 -0.00000 -0.00000 -0.00000 0.01612 D89 3.14058 -0.00000 -0.00000 -0.00000 -0.00000 3.14058 D90 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 D91 0.00825 -0.00000 -0.00000 -0.00000 -0.00000 0.00825 D92 -3.13042 -0.00000 -0.00000 0.00000 0.00000 -3.13042 D93 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13959 D94 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D95 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D96 3.13918 -0.00000 -0.00000 -0.00000 -0.00000 3.13918 D97 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D98 -3.13546 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D101 -3.12467 -0.00000 -0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 0.00000 -0.00000 0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 -0.00000 0.00000 0.00000 -0.00088 D104 3.13660 0.00000 -0.00000 0.00000 0.00000 3.13660 D105 -0.01440 0.00000 -0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 -0.00000 -0.00000 -0.00000 -3.13786 D108 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 0.00000 -0.00000 0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 -0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 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 0.000006 0.000004 NO Predicted change in Energy=-2.934264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972950 7.928197 6.664833 2 9 0 -2.016159 10.804519 2.820274 3 9 0 2.344727 9.414231 -0.075982 4 8 0 1.087822 8.427463 4.442848 5 7 0 1.127870 11.183912 5.098874 6 7 0 2.113239 10.903738 5.981230 7 7 0 2.743716 12.571467 4.596199 8 7 0 -0.486055 7.382801 6.488525 9 7 0 3.760044 4.253334 12.002156 10 6 0 3.054936 11.759009 5.639457 11 6 0 1.526716 12.177234 4.283541 12 6 0 -0.105709 10.428688 5.104398 13 6 0 -0.056826 9.192873 4.166628 14 6 0 -1.345888 8.330524 4.365781 15 6 0 -1.351023 7.105472 3.440792 16 6 0 -1.469454 7.876118 5.796969 17 6 0 -2.189800 7.236956 8.030569 18 6 0 -0.870085 7.019974 7.764923 19 6 0 2.981404 4.724919 11.288182 20 6 0 0.124258 6.439272 8.684712 21 6 0 -0.111589 6.383530 10.062085 22 6 0 0.818877 5.820929 10.917631 23 6 0 2.013443 5.307999 10.404201 24 6 0 2.264005 5.367344 9.031247 25 6 0 1.324894 5.929128 8.183005 26 6 0 0.055931 9.654896 2.717218 27 6 0 1.166441 9.314376 1.949498 28 6 0 1.262910 9.758381 0.642231 29 6 0 0.289381 10.541638 0.048763 30 6 0 -0.823597 10.889379 0.803622 31 6 0 -0.916902 10.443663 2.108421 32 1 0 3.998578 11.804272 6.164313 33 1 0 0.904311 12.576072 3.495510 34 1 0 0.953504 8.014715 5.316065 35 1 0 -2.208349 8.957934 4.130500 36 1 0 -2.739664 7.013053 8.931711 37 1 0 -1.023513 6.799280 10.475484 38 1 0 0.630533 5.783522 11.984228 39 1 0 3.191736 4.971197 8.635012 40 1 0 1.514470 5.971075 7.117716 41 1 0 1.950164 8.707149 2.381130 42 1 0 0.405458 10.868385 -0.977348 43 1 0 -1.620075 11.499994 0.395496 44 1 0 -0.926493 11.086839 4.818671 45 1 0 -0.258426 10.105042 6.133489 46 1 0 -0.459445 6.501163 3.614688 47 1 0 -2.233433 6.489525 3.626985 48 1 0 -1.363294 7.411827 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895845 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655787 4.232946 4.793051 0.000000 5 N 5.465220 3.901394 5.602824 2.833723 0.000000 6 N 5.932156 5.201289 6.241958 3.090314 1.352036 7 N 7.649801 5.378887 5.653017 4.465229 2.188366 8 N 2.552095 5.244562 7.431876 2.784457 4.357101 9 N 9.344776 12.672390 13.210579 9.039207 10.129983 10 C 7.215394 5.880038 6.218410 4.049766 2.082438 11 C 6.631128 4.071542 5.225779 3.778728 1.345561 12 C 4.111993 3.001381 5.819802 2.422203 1.446413 13 C 4.042797 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701616 3.809251 5.599700 2.949532 5.052506 16 C 1.736779 4.211309 7.169750 2.945723 4.263206 17 C 1.719411 6.317027 9.540369 5.003185 5.931294 18 C 2.541085 6.331336 8.806093 4.104949 5.332732 19 C 8.190890 11.560390 12.310126 8.009562 9.135738 20 C 3.986165 7.617637 9.514758 4.782757 6.031342 21 C 4.702628 8.695766 10.862736 6.098531 7.015226 22 C 6.074934 9.921732 11.666172 6.984924 7.919281 23 C 6.761097 10.196340 11.260778 6.791580 7.965996 24 C 6.291549 9.298325 9.966215 5.639251 7.112442 25 C 4.977207 7.980661 9.022022 4.504072 6.096183 26 C 5.266808 2.371879 3.619182 2.355671 3.026421 27 C 6.425762 3.620458 2.345400 2.647563 3.662679 28 C 7.587082 4.073153 1.343353 4.030718 4.681030 29 C 7.825934 3.614677 2.347564 4.941176 5.159379 30 C 6.909566 2.344417 3.603893 4.791504 4.726961 31 C 5.596051 1.358424 4.058273 3.678794 3.697549 32 H 7.992288 6.954075 6.883952 4.778994 3.124255 33 H 6.832313 3.481880 4.982729 4.259352 2.135149 34 H 4.152553 4.778166 5.741804 0.975147 3.181413 35 H 2.840389 2.272335 6.215561 3.353163 4.125904 36 H 2.455738 7.228301 10.618627 6.066309 6.858902 37 H 4.426717 8.696523 11.380529 6.595561 7.263704 38 H 6.773529 10.779306 12.710987 8.004496 8.764683 39 H 7.115393 9.744793 9.815263 5.826361 7.440541 40 H 4.916540 7.368549 8.018350 3.656609 5.603468 41 H 6.572208 4.508162 2.587091 2.252230 3.767845 42 H 8.857837 4.504470 2.586076 5.983498 6.127145 43 H 7.341157 2.553453 4.504704 5.757969 5.456453 44 H 4.192054 2.293614 6.120141 3.357229 2.075655 45 H 3.519889 3.815270 6.768394 2.735859 2.038678 46 H 4.202085 4.644709 5.474522 2.605862 5.162414 47 H 3.441683 4.395129 6.574604 3.930899 5.958363 48 H 4.593700 3.481199 4.884393 3.352520 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405755 6.398013 0.000000 9 N 9.120931 11.183580 7.630403 0.000000 10 C 1.317228 1.358431 5.693042 9.864901 0.000000 11 C 2.201806 1.316914 5.647990 11.285077 2.085396 12 C 2.432742 3.601248 3.367180 10.032851 3.470694 13 C 3.305907 4.409361 2.975198 10.018135 4.293872 14 C 4.603984 5.896063 2.478615 10.050286 5.722239 15 C 5.734262 6.926684 3.180213 10.370855 6.775102 16 C 4.694265 6.421755 1.299494 8.886875 5.964206 17 C 6.013421 8.036883 2.302590 7.750880 7.326229 18 C 5.212044 7.342986 1.381418 6.859047 6.510134 19 C 8.191169 10.315398 6.490325 1.156906 9.021747 20 C 5.585366 7.821848 2.466975 5.385415 6.794266 21 C 6.483480 8.736088 3.729491 4.826090 7.647371 22 C 7.202665 9.446442 4.874348 3.504855 8.253477 23 C 7.133367 9.328673 5.087712 2.591600 8.087213 24 C 6.322737 8.473439 4.253273 3.507912 7.278956 25 C 5.496913 7.681074 2.874712 4.829508 6.591676 26 C 4.055354 4.388752 4.436092 11.362543 4.686235 27 C 4.435917 4.483465 5.202354 11.549755 4.812321 28 C 5.526285 5.073471 6.548390 12.868144 5.673283 29 C 6.217052 5.551859 7.214574 13.945317 6.355009 30 C 5.952548 5.471634 6.687910 13.800507 6.259758 31 C 4.938833 4.910877 5.360952 12.572986 5.474837 32 H 2.097375 2.149941 6.306064 9.547459 1.080732 33 H 3.230636 2.143583 6.153155 12.238717 3.144724 34 H 3.183376 4.948439 1.961200 8.168749 4.305849 35 H 5.087974 6.147962 3.317773 10.941569 6.150214 36 H 6.884289 8.930850 3.344343 7.699992 8.181713 37 H 6.847197 9.059589 4.065121 5.629829 8.038645 38 H 8.028139 10.253035 5.831571 3.483623 9.046563 39 H 6.587926 8.618401 4.893812 3.489406 7.420678 40 H 5.097184 7.171768 2.528033 5.643668 6.169154 41 H 4.220465 4.524291 4.955780 10.755291 4.599029 42 H 7.165165 6.279520 8.287542 14.949237 7.182970 43 H 6.744893 6.151149 7.440583 14.702868 7.030075 44 H 3.259607 3.965355 4.086844 10.966443 4.120349 45 H 2.507168 4.178440 2.754716 9.210420 3.736046 46 H 5.621556 6.933411 3.006148 9.654348 6.640444 47 H 6.627315 7.918422 3.469824 10.538776 7.732034 48 H 6.095218 6.952797 4.188052 11.338047 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975747 2.527325 1.506669 2.481832 17 C 7.229043 4.805525 4.827549 3.916472 4.667643 18 C 6.667984 4.391127 4.281426 3.673976 4.351634 19 C 10.330446 8.961162 8.939238 8.924431 9.274615 20 C 7.366234 5.365350 5.294166 4.938758 5.488075 21 C 8.345216 6.398594 6.530836 6.145093 6.774874 22 C 9.214923 7.475292 7.596901 7.342412 7.890604 23 C 9.213348 7.668127 7.634499 7.542100 7.939748 24 C 8.334202 6.830293 6.609497 6.601389 6.880604 25 C 7.367862 5.636532 5.356535 5.241277 5.570719 26 C 3.313422 2.514659 1.525440 2.537088 3.000440 27 C 3.711268 3.579588 2.535115 3.621904 3.666175 28 C 4.379450 4.715227 3.805638 4.765442 4.658596 29 C 4.705264 5.072307 4.346934 5.118572 5.099414 30 C 4.392308 4.384549 3.843940 4.416956 4.642283 31 C 3.702389 3.103890 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220771 6.623063 7.623288 33 H 1.080487 2.867040 3.580533 4.883180 5.917515 34 H 4.326805 2.644618 1.931328 2.507984 3.107124 35 H 4.933358 2.744575 2.164613 1.092171 2.154604 36 H 8.153297 5.766508 5.886871 4.952379 5.664544 37 H 8.588727 6.547025 6.816556 6.306909 7.048965 38 H 10.049044 8.333768 8.556343 8.272497 8.869297 39 H 8.581059 7.288525 6.952853 7.078238 7.222999 40 H 6.822691 5.152547 4.643045 4.617552 4.797674 41 H 3.979946 3.821845 2.729824 3.865831 3.819174 42 H 5.535997 6.119008 5.429691 6.169034 6.063390 43 H 5.047558 5.061103 4.689136 5.087621 5.353320 44 H 2.737436 1.090178 2.183709 2.824584 4.234390 45 H 3.301972 1.089541 2.177438 2.730620 4.176339 46 H 6.050619 4.215427 2.777057 2.167137 1.091028 47 H 6.849804 4.714548 3.512396 2.173208 1.092111 48 H 5.885031 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718351 3.028920 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753229 2.486498 3.719713 1.397670 26 C 3.869846 6.254713 5.768851 10.311376 6.779077 27 C 4.880528 7.249790 6.575020 10.562586 7.396991 28 C 6.130257 8.536179 7.923465 11.900640 8.774652 29 C 6.575740 8.987574 8.560701 12.938537 9.562232 30 C 5.867741 8.211910 7.964557 12.743806 9.100190 31 C 4.528022 6.853837 6.612099 11.496470 7.769605 32 H 6.742752 7.914500 7.011087 8.798063 7.081383 33 H 5.746393 7.658097 7.228181 11.255250 8.074442 34 H 2.474106 4.225376 3.211213 7.113460 3.810177 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821509 2.743974 2.723855 4.582882 2.157279 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182213 5.870260 4.631731 2.672864 3.401049 40 H 3.778539 4.019623 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307582 9.811075 6.943511 42 H 7.639393 10.053120 9.636627 13.957826 10.632569 43 H 6.506233 8.763129 8.656878 13.628128 9.867356 44 H 3.400089 5.170478 5.022248 9.879284 6.135979 45 H 2.558894 3.943988 3.543071 8.124843 4.482528 46 H 2.770012 4.799534 4.202647 8.595172 5.103888 47 H 2.686100 4.466778 4.388921 9.434102 5.580486 48 H 3.436651 5.700040 5.408253 10.257270 6.537451 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042199 9.084501 9.045278 7.945165 6.735461 27 C 8.719936 9.630804 9.394172 8.181374 7.095183 28 C 10.100125 11.012926 10.754778 9.521502 8.457559 29 C 10.849758 11.861608 11.730237 10.552606 9.408158 30 C 10.321277 11.431539 11.461749 10.378823 9.147426 31 C 8.966269 10.098751 10.187342 9.154928 7.893494 32 H 7.840315 8.276771 8.007432 7.256866 6.763211 33 H 9.082926 10.036291 10.088858 9.190153 8.144407 34 H 5.130292 6.017338 5.859941 4.746427 3.564681 35 H 6.797621 8.066600 8.396718 7.543978 6.170921 36 H 2.929304 4.245969 5.259987 5.268298 4.272715 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285355 9.081956 8.713661 7.448279 6.462981 42 H 11.926875 12.928196 12.768836 11.570983 10.447665 43 H 11.040683 12.203098 12.317363 11.281475 10.017620 44 H 7.090739 8.244601 8.557825 7.787022 6.556636 45 H 5.413417 6.511699 6.812634 6.099626 4.913825 46 H 6.457845 7.445119 7.323680 6.167806 4.937673 47 H 6.776723 7.932032 8.084714 7.119851 5.808017 48 H 7.837835 8.941698 8.944276 7.835634 6.553118 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660984 5.655550 6.493300 7.263080 7.268246 33 H 3.139866 3.619050 4.026063 4.049336 3.616194 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033984 4.985818 5.040570 4.088537 36 H 7.308530 8.324965 9.605879 10.026604 9.206685 37 H 8.337291 9.155001 10.520308 11.155512 10.503037 38 H 10.059581 10.651288 12.034962 12.853458 12.377004 39 H 8.172551 8.225639 9.514308 10.638476 10.605586 40 H 5.921338 6.165165 7.505923 8.506526 8.338108 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899075 4.952536 4.021218 45 H 3.460110 4.490120 5.708639 6.124916 5.416834 46 H 3.319201 3.651100 4.734077 5.440772 5.224092 47 H 4.011039 4.727884 5.640797 5.965558 5.414585 48 H 2.674017 3.196306 3.933210 4.245557 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516399 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437025 4.934850 4.911499 0.000000 35 H 2.822061 7.124884 4.814851 3.506072 0.000000 36 H 7.851677 8.718841 8.589413 5.264572 5.207349 37 H 9.126918 8.298045 9.263254 5.657339 6.806059 38 H 11.029190 9.025773 10.875295 7.038958 8.934047 39 H 9.456490 7.310696 9.459436 5.028727 8.083664 40 H 7.142034 6.411393 7.557688 2.781563 5.630644 41 H 3.363022 5.301004 4.159834 3.175948 4.518453 42 H 3.383933 8.049206 4.813680 6.931871 6.047473 43 H 2.131760 8.058604 4.140116 6.556103 4.556138 44 H 2.785537 5.155752 2.705626 3.635896 2.578560 45 H 4.092607 4.583711 3.796957 2.550769 3.021593 46 H 4.245164 7.382243 6.227243 2.679916 3.059485 47 H 4.435595 8.574528 6.848998 3.916090 2.519365 48 H 3.077752 7.890654 5.746820 3.777900 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318212 0.000000 38 H 4.710397 2.458443 0.000000 39 H 6.280026 4.949500 4.293819 0.000000 40 H 4.740670 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831834 10.124649 7.389851 5.487365 42 H 11.088050 12.237931 13.925120 11.616267 9.525944 43 H 9.708404 11.138167 13.116479 11.561503 9.251084 44 H 6.066336 7.098741 9.049570 8.302130 6.116776 45 H 4.852524 5.510566 7.327819 6.672152 4.604513 46 H 5.807940 6.890397 8.470671 6.393401 4.055679 47 H 5.354482 6.961451 8.862520 7.537779 5.147889 48 H 6.693420 8.112302 9.930215 8.103190 5.716265 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951105 4.496246 0.000000 45 H 4.572983 7.182440 6.060079 1.771719 0.000000 46 H 3.492027 6.395896 6.057935 4.764046 4.401445 47 H 4.896171 6.880265 5.993624 4.925800 4.822363 48 H 3.557670 5.141864 4.557520 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210750063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1980 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2964 2787. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000007 -0.000000579 -0.000000520 2 9 0.000000061 -0.000000090 -0.000000126 3 9 0.000000721 0.000000854 0.000000398 4 8 0.000000119 0.000000213 0.000000151 5 7 -0.000000050 0.000000012 0.000000502 6 7 -0.000000741 0.000000407 0.000000194 7 7 -0.000000201 0.000000593 0.000000650 8 7 0.000000029 -0.000000249 -0.000000360 9 7 -0.000000450 -0.000000157 0.000000027 10 6 -0.000000475 0.000000221 0.000000989 11 6 -0.000000748 0.000000047 0.000000663 12 6 -0.000000041 0.000000125 0.000000157 13 6 0.000000125 0.000000066 -0.000000008 14 6 0.000000156 -0.000000172 -0.000000282 15 6 0.000000521 -0.000000047 -0.000000400 16 6 0.000000006 -0.000000297 -0.000000335 17 6 -0.000000274 -0.000000547 -0.000000489 18 6 -0.000000217 -0.000000400 -0.000000329 19 6 -0.000000199 -0.000000252 0.000000148 20 6 -0.000000181 -0.000000352 -0.000000154 21 6 -0.000000375 -0.000000498 -0.000000219 22 6 -0.000000474 -0.000000429 -0.000000209 23 6 -0.000000355 -0.000000225 -0.000000084 24 6 -0.000000064 -0.000000130 -0.000000032 25 6 -0.000000017 -0.000000149 -0.000000160 26 6 0.000000264 0.000000225 0.000000046 27 6 0.000000381 0.000000505 0.000000243 28 6 0.000000577 0.000000590 0.000000278 29 6 0.000000522 0.000000529 0.000000183 30 6 0.000000331 0.000000285 0.000000058 31 6 0.000000276 0.000000111 0.000000035 32 1 -0.000000528 0.000000498 0.000000891 33 1 -0.000000269 0.000000307 0.000000432 34 1 0.000000106 0.000000133 0.000000016 35 1 0.000000147 -0.000000242 -0.000000343 36 1 -0.000000282 -0.000000772 -0.000000622 37 1 -0.000000490 -0.000000669 -0.000000395 38 1 -0.000000576 -0.000000593 -0.000000229 39 1 0.000000024 0.000000064 0.000000074 40 1 0.000000102 -0.000000006 -0.000000099 41 1 0.000000441 0.000000561 0.000000257 42 1 0.000000639 0.000000649 0.000000229 43 1 0.000000330 0.000000213 -0.000000013 44 1 -0.000000267 -0.000000141 0.000000044 45 1 -0.000000354 -0.000000155 0.000000016 46 1 0.000000561 0.000000072 -0.000000323 47 1 0.000000569 -0.000000189 -0.000000592 48 1 0.000000625 0.000000059 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000989 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000075 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 76 DE= 3.96D-11 DEPred=-2.93D-12 R=-1.35D+01 Trust test=-1.35D+01 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00285 0.00311 0.00489 0.00792 Eigenvalues --- 0.01019 0.01190 0.01422 0.01631 0.01664 Eigenvalues --- 0.01824 0.01944 0.02021 0.02124 0.02131 Eigenvalues --- 0.02177 0.02181 0.02212 0.02225 0.02233 Eigenvalues --- 0.02238 0.02248 0.02250 0.02264 0.02275 Eigenvalues --- 0.02280 0.02296 0.02304 0.02327 0.02362 Eigenvalues --- 0.02511 0.02592 0.02651 0.03226 0.03463 Eigenvalues --- 0.04357 0.04778 0.04985 0.05119 0.05484 Eigenvalues --- 0.05592 0.05693 0.05988 0.06555 0.06856 Eigenvalues --- 0.07305 0.08245 0.09148 0.09520 0.12721 Eigenvalues --- 0.15550 0.15847 0.15918 0.15994 0.16000 Eigenvalues --- 0.16001 0.16001 0.16005 0.16007 0.16019 Eigenvalues --- 0.16032 0.16068 0.16941 0.17267 0.17565 Eigenvalues --- 0.19187 0.19750 0.21171 0.22031 0.22302 Eigenvalues --- 0.22707 0.23015 0.23436 0.23591 0.23699 Eigenvalues --- 0.24073 0.24657 0.24938 0.24997 0.25025 Eigenvalues --- 0.25155 0.25463 0.25864 0.26115 0.26936 Eigenvalues --- 0.28076 0.28920 0.29502 0.30430 0.31099 Eigenvalues --- 0.32692 0.33787 0.34305 0.34602 0.34729 Eigenvalues --- 0.34813 0.34972 0.35054 0.35117 0.35477 Eigenvalues --- 0.35533 0.35569 0.35596 0.35638 0.35669 Eigenvalues --- 0.35908 0.35950 0.36103 0.36251 0.37812 Eigenvalues --- 0.39401 0.39945 0.40551 0.42528 0.42798 Eigenvalues --- 0.43428 0.44105 0.46090 0.46149 0.46923 Eigenvalues --- 0.47221 0.47272 0.47424 0.47890 0.48211 Eigenvalues --- 0.48495 0.48993 0.50306 0.51962 0.52413 Eigenvalues --- 0.53114 0.53947 0.55627 0.59650 0.63195 Eigenvalues --- 0.66480 1.02481 1.30818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.13973433D-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= 1.97625322D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10700 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 -0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 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2.09651 A59 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A60 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A61 2.09133 0.00000 0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08219 -0.00000 0.00000 -0.00000 -0.00000 2.08219 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.10458 0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A70 2.08900 0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A72 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A73 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A74 2.13868 -0.00000 0.00000 -0.00000 -0.00000 2.13868 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09652 0.00000 0.00000 -0.00000 -0.00000 2.09652 A77 2.12373 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.811532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972932 7.928243 6.664850 2 9 0 -2.016169 10.804492 2.820257 3 9 0 2.344749 9.414243 -0.075970 4 8 0 1.087829 8.427480 4.442858 5 7 0 1.127852 11.183933 5.098869 6 7 0 2.113216 10.903774 5.981235 7 7 0 2.743684 12.571507 4.596205 8 7 0 -0.486049 7.382796 6.488525 9 7 0 3.760025 4.253261 12.002135 10 6 0 3.054905 11.759055 5.639468 11 6 0 1.526691 12.177259 4.283538 12 6 0 -0.105721 10.428700 5.104390 13 6 0 -0.056823 9.192879 4.166629 14 6 0 -1.345880 8.330520 4.365782 15 6 0 -1.351000 7.105461 3.440803 16 6 0 -1.469445 7.876126 5.796973 17 6 0 -2.189784 7.237000 8.030587 18 6 0 -0.870075 7.019988 7.764930 19 6 0 2.981391 4.724863 11.288166 20 6 0 0.124263 6.439271 8.684713 21 6 0 -0.111563 6.383563 10.062092 22 6 0 0.818897 5.820944 10.917632 23 6 0 2.013437 5.307962 10.404191 24 6 0 2.263977 5.367273 9.031233 25 6 0 1.324873 5.929076 8.182996 26 6 0 0.055936 9.654894 2.717217 27 6 0 1.166453 9.314384 1.949504 28 6 0 1.262924 9.758383 0.642234 29 6 0 0.289387 10.541624 0.048758 30 6 0 -0.823599 10.889355 0.803609 31 6 0 -0.916905 10.443646 2.108411 32 1 0 3.998542 11.804332 6.164332 33 1 0 0.904288 12.576086 3.495500 34 1 0 0.953510 8.014729 5.316074 35 1 0 -2.208344 8.957921 4.130493 36 1 0 -2.739644 7.013114 8.931736 37 1 0 -1.023465 6.799353 10.475498 38 1 0 0.630570 5.783563 11.984233 39 1 0 3.191688 4.971085 8.634989 40 1 0 1.514431 5.970998 7.117702 41 1 0 1.950182 8.707170 2.381143 42 1 0 0.405465 10.868366 -0.977355 43 1 0 -1.620083 11.499957 0.395475 44 1 0 -0.926507 11.086843 4.818650 45 1 0 -0.258444 10.105061 6.133482 46 1 0 -0.459418 6.501159 3.614709 47 1 0 -2.233406 6.489509 3.626995 48 1 0 -1.363266 7.411808 2.393489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895825 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655778 4.232945 4.793053 0.000000 5 N 5.465184 3.901398 5.602821 2.833722 0.000000 6 N 5.932117 5.201293 6.241959 3.090316 1.352036 7 N 7.649764 5.378896 5.653024 4.465235 2.188366 8 N 2.552095 5.244565 7.431877 2.784459 4.357116 9 N 9.344775 12.672409 13.210578 9.039215 10.130037 10 C 7.215355 5.880045 6.218416 4.049772 2.082438 11 C 6.631093 4.071552 5.225781 3.778733 1.345561 12 C 4.111960 3.001381 5.819799 2.422203 1.446413 13 C 4.042784 2.872116 4.880184 1.404410 2.497363 14 C 2.845143 2.993071 5.875743 2.436859 3.846912 15 C 3.701637 3.809247 5.599708 2.949532 5.052506 16 C 1.736778 4.211303 7.169752 2.945721 4.263202 17 C 1.719411 6.317016 9.540369 5.003178 5.931270 18 C 2.541084 6.331334 8.806093 4.104947 5.332732 19 C 8.190889 11.560406 12.310126 8.009569 9.135787 20 C 3.986164 7.617641 9.514757 4.782758 6.031359 21 C 4.702629 8.695764 10.862725 6.098519 7.015218 22 C 6.074935 9.921735 11.666161 6.984916 7.919287 23 C 6.761096 10.196353 11.260777 6.791586 7.966037 24 C 6.291546 9.298345 9.966225 5.639271 7.112510 25 C 4.977204 7.980678 9.022033 4.504093 6.096244 26 C 5.266799 2.371879 3.619181 2.355671 3.026422 27 C 6.425759 3.620458 2.345400 2.647564 3.662677 28 C 7.587080 4.073153 1.343352 4.030720 4.681029 29 C 7.825929 3.614678 2.347564 4.941177 5.159380 30 C 6.909556 2.344417 3.603893 4.791504 4.726964 31 C 5.596038 1.358424 4.058272 3.678794 3.697552 32 H 7.992248 6.954082 6.883962 4.779001 3.124255 33 H 6.832281 3.481891 4.982728 4.259354 2.135149 34 H 4.152544 4.778166 5.741805 0.975147 3.181419 35 H 2.840387 2.272328 6.215562 3.353162 4.125904 36 H 2.455739 7.228287 10.618627 6.066301 6.858872 37 H 4.426720 8.696511 11.380509 6.595537 7.263666 38 H 6.773531 10.779305 12.710970 8.004482 8.764675 39 H 7.115390 9.744820 9.815283 5.826393 7.440635 40 H 4.916534 7.368571 8.018372 3.656650 5.603555 41 H 6.572208 4.508161 2.587091 2.252232 3.767840 42 H 8.857832 4.504470 2.586076 5.983499 6.127147 43 H 7.341145 2.553453 4.504704 5.757970 5.456458 44 H 4.192023 2.293613 6.120132 3.357228 2.075654 45 H 3.519848 3.815267 6.768393 2.735862 2.038678 46 H 4.202104 4.644707 5.474534 2.605863 5.162415 47 H 3.441717 4.395122 6.574612 3.930900 5.958362 48 H 4.593719 3.481195 4.884399 3.352518 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257682 0.000000 8 N 4.405770 6.398029 0.000000 9 N 9.120995 11.183647 7.630402 0.000000 10 C 1.317228 1.358431 5.693057 9.864972 0.000000 11 C 2.201806 1.316914 5.648006 11.285135 2.085397 12 C 2.432742 3.601247 3.367196 10.032893 3.470694 13 C 3.305908 4.409365 2.975204 10.018150 4.293876 14 C 4.603984 5.896066 2.478613 10.050283 5.722241 15 C 5.734262 6.926691 3.180199 10.370826 6.775106 16 C 4.694259 6.421752 1.299494 8.886875 5.964201 17 C 6.013392 8.036856 2.302590 7.750879 7.326200 18 C 5.212043 7.342985 1.381418 6.859047 6.510132 19 C 8.191227 10.315458 6.490324 1.156906 9.021811 20 C 5.585385 7.821866 2.466975 5.385415 6.794284 21 C 6.483467 8.736075 3.729489 4.826090 7.647355 22 C 7.202669 9.446446 4.874347 3.504856 8.253479 23 C 7.133415 9.328722 5.087711 2.591600 8.087265 24 C 6.322821 8.473522 4.253274 3.507912 7.279046 25 C 5.496987 7.681145 2.874713 4.829508 6.591753 26 C 4.055357 4.388761 4.436095 11.362554 4.686242 27 C 4.435919 4.483473 5.202356 11.549761 4.812328 28 C 5.526287 5.073480 6.548392 12.868148 5.673291 29 C 6.217056 5.551871 7.214575 13.945325 6.355019 30 C 5.952553 5.471647 6.687911 13.800519 6.259768 31 C 4.938837 4.910888 5.360955 12.573000 5.474846 32 H 2.097376 2.149941 6.306080 9.547540 1.080732 33 H 3.230636 2.143583 6.153169 12.238770 3.144724 34 H 3.183385 4.948450 1.961201 8.168757 4.305859 35 H 5.087973 6.147965 3.317775 10.941573 6.150216 36 H 6.884253 8.930814 3.344343 7.699990 8.181674 37 H 6.847148 9.059540 4.065117 5.629831 8.038590 38 H 8.028125 10.253019 5.831569 3.483623 9.046544 39 H 6.588043 8.618520 4.893814 3.489405 7.420808 40 H 5.097292 7.171871 2.528035 5.643669 6.169267 41 H 4.220464 4.524295 4.955782 10.755293 4.599033 42 H 7.165169 6.279533 8.287543 14.949243 7.182981 43 H 6.744899 6.151163 7.440585 14.702882 7.030086 44 H 3.259606 3.965352 4.086863 10.966489 4.120347 45 H 2.507168 4.178439 2.754738 9.210469 3.736045 46 H 5.621558 6.933421 3.006129 9.654309 6.640451 47 H 6.627315 7.918427 3.469808 10.538738 7.732037 48 H 6.095218 6.952804 4.188039 11.338016 6.996798 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380490 1.552108 0.000000 14 C 4.801649 2.546742 1.563647 0.000000 15 C 5.891896 3.919458 2.561060 1.535051 0.000000 16 C 5.455920 2.975744 2.527323 1.506669 2.481832 17 C 7.229020 4.805507 4.827542 3.916472 4.667652 18 C 6.667985 4.391131 4.281426 3.673975 4.351628 19 C 10.330498 8.961201 8.939251 8.924429 9.274587 20 C 7.366252 5.365367 5.294170 4.938756 5.488060 21 C 8.345207 6.398592 6.530830 6.145089 6.774866 22 C 9.214929 7.475301 7.596899 7.342409 7.890590 23 C 9.213390 7.668160 7.634510 7.542098 7.939723 24 C 8.334273 6.830345 6.609519 6.601388 6.880571 25 C 7.367924 5.636580 5.356557 5.241276 5.570689 26 C 3.313429 2.514658 1.525440 2.537089 3.000442 27 C 3.711271 3.579585 2.535115 3.621906 3.666181 28 C 4.379455 4.715225 3.805638 4.765444 4.658602 29 C 4.705272 5.072305 4.346934 5.118572 5.099417 30 C 4.392318 4.384548 3.843940 4.416955 4.642283 31 C 3.702398 3.103890 2.557424 3.121706 3.620385 32 H 3.128339 4.456548 5.220775 6.623066 7.623293 33 H 1.080487 2.867039 3.580536 4.883183 5.917520 34 H 4.326814 2.644624 1.931329 2.507981 3.107116 35 H 4.933361 2.744575 2.164614 1.092171 2.154604 36 H 8.153266 5.766485 5.886862 4.952380 5.664557 37 H 8.588687 6.547000 6.816538 6.306905 7.048965 38 H 10.049035 8.333767 8.556336 8.272493 8.869286 39 H 8.581159 7.288594 6.952885 7.078238 7.222960 40 H 6.822779 5.152614 4.643080 4.617552 4.797634 41 H 3.979946 3.821842 2.729825 3.865835 3.819182 42 H 5.536004 6.119006 5.429690 6.169035 6.063394 43 H 5.047569 5.061103 4.689135 5.087618 5.353319 44 H 2.737432 1.090178 2.183708 2.824585 4.234390 45 H 3.301971 1.089541 2.177439 2.730618 4.176338 46 H 6.050626 4.215428 2.777059 2.167138 1.091028 47 H 6.849809 4.714548 3.512396 2.173207 1.092111 48 H 5.885037 4.246415 2.832496 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718350 3.028922 2.501466 3.717648 1.398531 22 C 5.973393 4.403681 3.772249 2.452564 2.418836 23 C 6.320790 5.198292 4.267479 1.434696 2.793822 24 C 5.540146 4.932865 3.762615 2.453798 2.418187 25 C 4.158404 3.753226 2.486497 3.719713 1.397670 26 C 3.869845 6.254708 5.768850 10.311386 6.779079 27 C 4.880529 7.249788 6.575020 10.562591 7.396992 28 C 6.130258 8.536177 7.923464 11.900644 8.774652 29 C 6.575740 8.987571 8.560700 12.938543 9.562233 30 C 5.867738 8.211904 7.964555 12.743816 9.100192 31 C 4.528019 6.853829 6.612098 11.496482 7.769608 32 H 6.742747 7.914468 7.011084 8.798134 7.081401 33 H 5.746391 7.658077 7.228182 11.255297 8.074458 34 H 2.474103 4.225368 3.211210 7.113467 3.810177 35 H 2.119766 4.262939 4.330783 9.802266 5.703120 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821507 2.743979 2.723855 4.582883 2.157278 38 H 6.860836 5.069339 4.645773 2.670527 3.401931 39 H 6.182213 5.870256 4.631731 2.672863 3.401049 40 H 3.778539 4.019618 2.684242 4.593212 2.146479 41 H 4.904322 7.156601 6.307582 9.811077 6.943511 42 H 7.639392 10.053117 9.636626 13.957831 10.632569 43 H 6.506230 8.763122 8.656876 13.628140 9.867359 44 H 3.400088 5.170464 5.022256 9.879327 6.136000 45 H 2.558889 3.943964 3.543076 8.124890 4.482551 46 H 2.770012 4.799542 4.202637 8.595135 5.103867 47 H 2.686103 4.466796 4.388916 9.434068 5.580470 48 H 3.436651 5.700049 5.408247 10.257242 6.537436 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042192 9.084497 9.045286 7.945183 6.735478 27 C 8.719927 9.630796 9.394175 8.181389 7.095198 28 C 10.100116 11.012919 10.754781 9.521515 8.457572 29 C 10.849751 11.861603 11.730241 10.552619 9.408170 30 C 10.321272 11.431537 11.461757 10.378839 9.147440 31 C 8.966264 10.098751 10.187351 9.154946 7.893510 32 H 7.840296 8.276771 8.007489 7.256967 6.763295 33 H 9.082919 10.036298 10.088897 9.190216 8.144462 34 H 5.130280 6.017331 5.859946 4.746446 3.564703 35 H 6.797623 8.066602 8.396721 7.543982 6.170924 36 H 2.929309 4.245971 5.259985 5.268294 4.272709 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285344 9.081946 8.713663 7.448293 6.462996 42 H 11.926868 12.928191 12.768839 11.570995 10.447676 43 H 11.040680 12.203098 12.317373 11.281491 10.017633 44 H 7.090745 8.244617 8.557862 7.787074 6.556684 45 H 5.413418 6.511713 6.812676 6.099688 4.913883 46 H 6.457831 7.445097 7.323647 6.167764 4.937633 47 H 6.776719 7.932019 8.084684 7.119807 5.807976 48 H 7.837826 8.941683 8.944251 7.835602 6.553089 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660992 5.655559 6.493310 7.263092 7.268258 33 H 3.139871 3.619051 4.026064 4.049342 3.616204 34 H 3.201537 3.615002 4.998084 5.879700 5.637723 35 H 2.758638 4.033985 4.985818 5.040569 4.088534 36 H 7.308523 8.324962 9.605877 10.026600 9.206677 37 H 8.337274 9.154982 10.520290 11.155495 10.503023 38 H 10.059573 10.651275 12.034949 12.853448 12.376998 39 H 8.172578 8.225663 9.514330 10.638497 10.605610 40 H 5.921366 6.165192 7.505946 8.506547 8.338129 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726114 3.969143 4.899068 4.952528 4.021212 45 H 3.460109 4.490120 5.708638 6.124915 5.416832 46 H 3.319206 3.651110 4.734086 5.440779 5.224095 47 H 4.011040 4.727890 5.640803 5.965560 5.414583 48 H 2.674017 3.196310 3.933215 4.245560 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516409 0.000000 33 H 3.128587 4.158446 0.000000 34 H 4.437025 4.934861 4.911505 0.000000 35 H 2.822058 7.124886 4.814854 3.506070 0.000000 36 H 7.851668 8.718798 8.589386 5.264563 5.207349 37 H 9.126904 8.297983 9.263220 5.657316 6.806059 38 H 11.029185 9.025749 10.875288 7.038945 8.934049 39 H 9.456516 7.310843 9.459523 5.028759 8.083668 40 H 7.142057 6.411514 7.557765 2.781607 5.630647 41 H 3.363022 5.301011 4.159831 3.175949 4.518455 42 H 3.383933 8.049219 4.813685 6.931872 6.047471 43 H 2.131760 8.058616 4.140128 6.556103 4.556134 44 H 2.785533 5.155750 2.705621 3.635901 2.578561 45 H 4.092605 4.583711 3.796954 2.550779 3.021590 46 H 4.245166 7.382251 6.227250 2.679908 3.059485 47 H 4.435592 8.574532 6.849002 3.916084 2.519363 48 H 3.077751 7.890660 5.746825 3.777892 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318224 0.000000 38 H 4.710402 2.458444 0.000000 39 H 6.280019 4.949500 4.293819 0.000000 40 H 4.740662 4.289741 4.949694 2.472888 0.000000 41 H 8.232530 8.831813 10.124633 7.389876 5.487396 42 H 11.088046 12.237914 13.925110 11.616287 9.525964 43 H 9.708395 11.138155 13.116475 11.561527 9.251103 44 H 6.066317 7.098725 9.049578 8.302197 6.116837 45 H 4.852495 5.510540 7.327822 6.672230 4.604590 46 H 5.807952 6.890391 8.470653 6.393350 4.055628 47 H 5.354504 6.961461 8.862514 7.537723 5.147832 48 H 6.693433 8.112301 9.930204 8.103151 5.716228 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458658 5.951098 4.496242 0.000000 45 H 4.572984 7.182439 6.060076 1.771719 0.000000 46 H 3.492040 6.395903 6.057936 4.764047 4.401445 47 H 4.896180 6.880267 5.993620 4.925800 4.822361 48 H 3.557675 5.141867 4.557519 4.424709 4.739387 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724174 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5204669586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000014 0.000016 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1285 224. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 -0.000000365 -0.000000517 -0.000000579 2 9 0.000000101 -0.000000039 -0.000000224 3 9 0.000000817 0.000000779 0.000000321 4 8 0.000000392 0.000000236 0.000000054 5 7 -0.000000499 0.000000610 0.000000315 6 7 -0.000000085 -0.000000077 0.000000985 7 7 -0.000000603 0.000000347 0.000000874 8 7 -0.000000111 -0.000000165 -0.000000116 9 7 -0.000000278 -0.000000189 0.000000193 10 6 -0.000000552 0.000000523 0.000000425 11 6 -0.000000124 0.000000256 0.000000273 12 6 -0.000000367 -0.000000168 0.000000003 13 6 -0.000000170 -0.000000028 0.000000043 14 6 0.000000221 0.000000006 -0.000000289 15 6 0.000000374 -0.000000029 -0.000000389 16 6 0.000000230 -0.000000407 -0.000000263 17 6 -0.000000049 -0.000000751 -0.000000653 18 6 0.000000031 -0.000000389 -0.000000247 19 6 -0.000000471 -0.000000132 -0.000000109 20 6 -0.000000237 -0.000000313 -0.000000393 21 6 -0.000000430 -0.000000527 -0.000000340 22 6 -0.000000550 -0.000000457 -0.000000099 23 6 -0.000000180 -0.000000297 -0.000000062 24 6 -0.000000119 -0.000000021 -0.000000174 25 6 -0.000000006 -0.000000124 -0.000000083 26 6 0.000000308 0.000000229 0.000000093 27 6 0.000000498 0.000000396 0.000000194 28 6 0.000000396 0.000000695 0.000000343 29 6 0.000000549 0.000000519 0.000000153 30 6 0.000000385 0.000000305 0.000000123 31 6 0.000000131 0.000000236 -0.000000108 32 1 -0.000000635 0.000000413 0.000000864 33 1 -0.000000223 0.000000296 0.000000613 34 1 0.000000084 0.000000041 0.000000025 35 1 0.000000134 -0.000000269 -0.000000285 36 1 -0.000000358 -0.000000775 -0.000000595 37 1 -0.000000508 -0.000000728 -0.000000318 38 1 -0.000000635 -0.000000601 -0.000000176 39 1 0.000000063 0.000000120 0.000000068 40 1 0.000000159 0.000000002 0.000000020 41 1 0.000000443 0.000000502 0.000000269 42 1 0.000000628 0.000000647 0.000000265 43 1 0.000000346 0.000000225 0.000000019 44 1 -0.000000308 -0.000000141 0.000000179 45 1 -0.000000309 -0.000000163 0.000000098 46 1 0.000000628 0.000000053 -0.000000295 47 1 0.000000632 -0.000000158 -0.000000603 48 1 0.000000619 0.000000032 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000985 RMS 0.000000384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000085 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 77 DE= -3.87D-11 DEPred=-2.81D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00260 0.00265 0.00308 0.00377 0.00795 Eigenvalues --- 0.01010 0.01163 0.01412 0.01639 0.01680 Eigenvalues --- 0.01825 0.01942 0.01999 0.02123 0.02131 Eigenvalues --- 0.02176 0.02181 0.02211 0.02225 0.02233 Eigenvalues --- 0.02238 0.02247 0.02248 0.02264 0.02272 Eigenvalues --- 0.02280 0.02296 0.02304 0.02329 0.02373 Eigenvalues --- 0.02512 0.02598 0.02640 0.03228 0.03462 Eigenvalues --- 0.04362 0.04773 0.04967 0.05124 0.05480 Eigenvalues --- 0.05595 0.05692 0.05985 0.06537 0.06910 Eigenvalues --- 0.07323 0.08241 0.09154 0.09522 0.12735 Eigenvalues --- 0.15578 0.15850 0.15930 0.15997 0.16001 Eigenvalues --- 0.16001 0.16001 0.16004 0.16010 0.16019 Eigenvalues --- 0.16033 0.16074 0.16921 0.17342 0.17570 Eigenvalues --- 0.19135 0.19806 0.21192 0.22034 0.22270 Eigenvalues --- 0.22814 0.23000 0.23442 0.23604 0.23721 Eigenvalues --- 0.24104 0.24658 0.24954 0.24995 0.25049 Eigenvalues --- 0.25168 0.25520 0.25870 0.26137 0.26992 Eigenvalues --- 0.28151 0.28905 0.29505 0.30450 0.31121 Eigenvalues --- 0.32716 0.33716 0.34313 0.34604 0.34729 Eigenvalues --- 0.34793 0.34967 0.35062 0.35160 0.35479 Eigenvalues --- 0.35533 0.35571 0.35595 0.35618 0.35671 Eigenvalues --- 0.35913 0.35969 0.36105 0.36223 0.37775 Eigenvalues --- 0.39372 0.39970 0.40623 0.42510 0.42809 Eigenvalues --- 0.43441 0.44196 0.46096 0.46203 0.46930 Eigenvalues --- 0.47188 0.47288 0.47435 0.47909 0.48266 Eigenvalues --- 0.48509 0.49064 0.50248 0.52024 0.52340 Eigenvalues --- 0.53127 0.53952 0.55677 0.59734 0.63271 Eigenvalues --- 0.66341 1.01934 1.30934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.21986492D-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= 2.59956479D-03 Quartic linear search produced a step of -0.18562. Iteration 1 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 -0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 -0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 -0.00000 0.00000 -0.00000 1.86977 A3 1.90964 0.00000 -0.00000 0.00000 0.00000 1.90964 A4 2.10700 -0.00000 -0.00000 0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96172 0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 -0.00000 0.00000 1.90274 A17 1.85277 0.00000 -0.00000 0.00000 0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91619 0.00000 -0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 -0.00000 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-3.14104 D119 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.138777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972931 7.928249 6.664851 2 9 0 -2.016167 10.804499 2.820260 3 9 0 2.344742 9.414239 -0.075974 4 8 0 1.087831 8.427481 4.442856 5 7 0 1.127854 11.183934 5.098866 6 7 0 2.113223 10.903772 5.981226 7 7 0 2.743683 12.571508 4.596196 8 7 0 -0.486050 7.382795 6.488526 9 7 0 3.760022 4.253263 12.002140 10 6 0 3.054911 11.759053 5.639455 11 6 0 1.526689 12.177261 4.283535 12 6 0 -0.105719 10.428700 5.104392 13 6 0 -0.056823 9.192880 4.166629 14 6 0 -1.345878 8.330519 4.365783 15 6 0 -1.350994 7.105459 3.440806 16 6 0 -1.469444 7.876127 5.796974 17 6 0 -2.189784 7.237001 8.030587 18 6 0 -0.870076 7.019988 7.764931 19 6 0 2.981388 4.724863 11.288170 20 6 0 0.124261 6.439269 8.684715 21 6 0 -0.111571 6.383551 10.062092 22 6 0 0.818888 5.820932 10.917632 23 6 0 2.013434 5.307961 10.404194 24 6 0 2.263981 5.367283 9.031237 25 6 0 1.324876 5.929085 8.183000 26 6 0 0.055935 9.654896 2.717217 27 6 0 1.166450 9.314383 1.949502 28 6 0 1.262919 9.758382 0.642232 29 6 0 0.289384 10.541626 0.048758 30 6 0 -0.823600 10.889359 0.803611 31 6 0 -0.916905 10.443650 2.108413 32 1 0 3.998551 11.804328 6.164313 33 1 0 0.904282 12.576090 3.495502 34 1 0 0.953510 8.014726 5.316070 35 1 0 -2.208344 8.957917 4.130491 36 1 0 -2.739645 7.013118 8.931736 37 1 0 -1.023478 6.799332 10.475496 38 1 0 0.630557 5.783543 11.984233 39 1 0 3.191696 4.971105 8.634995 40 1 0 1.514440 5.971015 7.117707 41 1 0 1.950177 8.707166 2.381139 42 1 0 0.405461 10.868367 -0.977356 43 1 0 -1.620083 11.499964 0.395478 44 1 0 -0.926507 11.086843 4.818657 45 1 0 -0.258438 10.105059 6.133485 46 1 0 -0.459413 6.501157 3.614717 47 1 0 -2.233401 6.489507 3.626995 48 1 0 -1.363256 7.411804 2.393491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895824 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655779 4.232946 4.793052 0.000000 5 N 5.465183 3.901395 5.602822 2.833722 0.000000 6 N 5.932120 5.201290 6.241954 3.090312 1.352036 7 N 7.649763 5.378889 5.653024 4.465235 2.188366 8 N 2.552095 5.244568 7.431878 2.784463 4.357120 9 N 9.344775 12.672410 13.210584 9.039219 10.130039 10 C 7.215357 5.880039 6.218410 4.049769 2.082438 11 C 6.631090 4.071545 5.225785 3.778734 1.345561 12 C 4.111958 3.001382 5.819801 2.422202 1.446413 13 C 4.042783 2.872117 4.880184 1.404410 2.497363 14 C 2.845143 2.993076 5.875741 2.436859 3.846912 15 C 3.701639 3.809256 5.599703 2.949527 5.052505 16 C 1.736778 4.211306 7.169751 2.945722 4.263202 17 C 1.719411 6.317016 9.540369 5.003180 5.931272 18 C 2.541085 6.331336 8.806094 4.104950 5.332736 19 C 8.190889 11.560408 12.310131 8.009573 9.135790 20 C 3.986164 7.617643 9.514760 4.782762 6.031364 21 C 4.702628 8.695769 10.862731 6.098526 7.015230 22 C 6.074934 9.921740 11.666168 6.984923 7.919298 23 C 6.761096 10.196355 11.260782 6.791590 7.966040 24 C 6.291547 9.298344 9.966226 5.639271 7.112506 25 C 4.977206 7.980677 9.022033 4.504092 6.096239 26 C 5.266797 2.371879 3.619182 2.355671 3.026421 27 C 6.425757 3.620458 2.345400 2.647563 3.662677 28 C 7.587078 4.073153 1.343353 4.030719 4.681029 29 C 7.825927 3.614677 2.347564 4.941177 5.159379 30 C 6.909554 2.344417 3.603893 4.791504 4.726961 31 C 5.596036 1.358424 4.058273 3.678795 3.697549 32 H 7.992252 6.954076 6.883952 4.778996 3.124255 33 H 6.832275 3.481883 4.982738 4.259357 2.135149 34 H 4.152544 4.778167 5.741804 0.975147 3.181423 35 H 2.840386 2.272334 6.215559 3.353163 4.125908 36 H 2.455739 7.228287 10.618626 6.066303 6.858874 37 H 4.426718 8.696518 11.380518 6.595547 7.263684 38 H 6.773530 10.779311 12.710979 8.004491 8.764690 39 H 7.115391 9.744818 9.815282 5.826390 7.440625 40 H 4.916537 7.368569 8.018369 3.656645 5.603542 41 H 6.572206 4.508162 2.587091 2.252231 3.767842 42 H 8.857830 4.504470 2.586076 5.983498 6.127145 43 H 7.341143 2.553453 4.504704 5.757970 5.456454 44 H 4.192017 2.293614 6.120138 3.357228 2.075655 45 H 3.519848 3.815270 6.768394 2.735860 2.038678 46 H 4.202104 4.644717 5.474535 2.605859 5.162413 47 H 3.441722 4.395130 6.574605 3.930897 5.958362 48 H 4.593722 3.481207 4.884389 3.352510 5.268173 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405775 6.398034 0.000000 9 N 9.120999 11.183656 7.630402 0.000000 10 C 1.317228 1.358431 5.693063 9.864980 0.000000 11 C 2.201806 1.316914 5.648009 11.285140 2.085397 12 C 2.432743 3.601248 3.367197 10.032891 3.470694 13 C 3.305906 4.409364 2.975206 10.018151 4.293874 14 C 4.603984 5.896066 2.478613 10.050283 5.722240 15 C 5.734258 6.926687 3.180195 10.370822 6.775101 16 C 4.694261 6.421753 1.299494 8.886875 5.964203 17 C 6.013399 8.036860 2.302590 7.750879 7.326206 18 C 5.212049 7.342991 1.381418 6.859046 6.510139 19 C 8.191232 10.315467 6.490324 1.156906 9.021819 20 C 5.585392 7.821874 2.466975 5.385415 6.794293 21 C 6.483485 8.736092 3.729490 4.826090 7.647375 22 C 7.202685 9.446464 4.874348 3.504856 8.253499 23 C 7.133421 9.328730 5.087711 2.591600 8.087274 24 C 6.322816 8.473521 4.253273 3.507912 7.279044 25 C 5.496982 7.681143 2.874712 4.829508 6.591751 26 C 4.055353 4.388757 4.436097 11.362557 4.686237 27 C 4.435914 4.483472 5.202357 11.549765 4.812323 28 C 5.526282 5.073478 6.548393 12.868153 5.673284 29 C 6.217051 5.551865 7.214577 13.945328 6.355011 30 C 5.952548 5.471639 6.687914 13.800522 6.259760 31 C 4.938833 4.910881 5.360958 12.573002 5.474839 32 H 2.097375 2.149941 6.306086 9.547550 1.080732 33 H 3.230636 2.143583 6.153172 12.238774 3.144724 34 H 3.183388 4.948455 1.961204 8.168760 4.305863 35 H 5.087977 6.147967 3.317776 10.941573 6.150218 36 H 6.884260 8.930818 3.344343 7.699991 8.181681 37 H 6.847174 9.059564 4.065119 5.629830 8.038619 38 H 8.028147 10.253042 5.831570 3.483623 9.046570 39 H 6.588030 8.618512 4.893812 3.489406 7.420796 40 H 5.097276 7.171860 2.528033 5.643669 6.169252 41 H 4.220461 4.524298 4.955783 10.755298 4.599030 42 H 7.165163 6.279526 8.287544 14.949247 7.182972 43 H 6.744894 6.151154 7.440587 14.702884 7.030077 44 H 3.259607 3.965352 4.086862 10.966485 4.120347 45 H 2.507170 4.178439 2.754739 9.210464 3.736046 46 H 5.621551 6.933418 3.006122 9.654301 6.640445 47 H 6.627313 7.918425 3.469806 10.538736 7.732034 48 H 6.095210 6.952799 4.188035 11.338011 6.996789 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380489 1.552108 0.000000 14 C 4.801649 2.546743 1.563647 0.000000 15 C 5.891895 3.919458 2.561059 1.535051 0.000000 16 C 5.455920 2.975743 2.527323 1.506669 2.481832 17 C 7.229021 4.805506 4.827542 3.916472 4.667651 18 C 6.667988 4.391131 4.281427 3.673974 4.351625 19 C 10.330503 8.961200 8.939253 8.924429 9.274583 20 C 7.366257 5.365367 5.294172 4.938756 5.488057 21 C 8.345220 6.398598 6.530835 6.145090 6.774861 22 C 9.214942 7.475306 7.596904 7.342409 7.890585 23 C 9.213396 7.668160 7.634512 7.542098 7.939719 24 C 8.334271 6.830339 6.609518 6.601387 6.880568 25 C 7.367921 5.636574 5.356555 5.241275 5.570686 26 C 3.313427 2.514658 1.525440 2.537089 3.000442 27 C 3.711274 3.579587 2.535116 3.621904 3.666177 28 C 4.379456 4.715227 3.805638 4.765442 4.658600 29 C 4.705270 5.072306 4.346934 5.118572 5.099418 30 C 4.392313 4.384549 3.843940 4.416956 4.642288 31 C 3.702393 3.103890 2.557425 3.121708 3.620390 32 H 3.128339 4.456548 5.220772 6.623064 7.623286 33 H 1.080487 2.867039 3.580537 4.883183 5.917522 34 H 4.326819 2.644625 1.931330 2.507978 3.107108 35 H 4.933363 2.744579 2.164614 1.092171 2.154603 36 H 8.153267 5.766484 5.886862 4.952379 5.664556 37 H 8.588705 6.547011 6.816546 6.306907 7.048961 38 H 10.049051 8.333775 8.556343 8.272494 8.869281 39 H 8.581150 7.288584 6.952881 7.078236 7.222957 40 H 6.822769 5.152602 4.643075 4.617550 4.797632 41 H 3.979952 3.821844 2.729825 3.865832 3.819174 42 H 5.536003 6.119008 5.429691 6.169035 6.063395 43 H 5.047563 5.061103 4.689136 5.087621 5.353326 44 H 2.737432 1.090178 2.183709 2.824586 4.234392 45 H 3.301971 1.089541 2.177439 2.730621 4.176338 46 H 6.050626 4.215426 2.777059 2.167137 1.091028 47 H 6.849808 4.714548 3.512395 2.173207 1.092111 48 H 5.885034 4.246415 2.832493 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718350 3.028921 2.501466 3.717648 1.398531 22 C 5.973394 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267478 1.434696 2.793822 24 C 5.540145 4.932866 3.762615 2.453798 2.418188 25 C 4.158403 3.753227 2.486497 3.719713 1.397670 26 C 3.869845 6.254708 5.768852 10.311388 6.779082 27 C 4.880529 7.249787 6.575021 10.562595 7.396994 28 C 6.130257 8.536176 7.923465 11.900648 8.774655 29 C 6.575740 8.987570 8.560702 12.938547 9.562235 30 C 5.867739 8.211904 7.964557 12.743819 9.100194 31 C 4.528020 6.853829 6.612099 11.496485 7.769610 32 H 6.742750 7.914477 7.011093 8.798145 7.081413 33 H 5.746390 7.658075 7.228184 11.255301 8.074462 34 H 2.474103 4.225371 3.211213 7.113471 3.810181 35 H 2.119766 4.262939 4.330783 9.802267 5.703121 36 H 3.490691 1.079139 2.203808 6.596902 2.931260 37 H 4.821508 2.743976 2.723855 4.582883 2.157278 38 H 6.860837 5.069337 4.645773 2.670527 3.401931 39 H 6.182212 5.870258 4.631731 2.672863 3.401049 40 H 3.778538 4.019620 2.684243 4.593211 2.146479 41 H 4.904321 7.156600 6.307584 9.811082 6.943514 42 H 7.639392 10.053116 9.636628 13.957835 10.632572 43 H 6.506231 8.763121 8.656877 13.628142 9.867361 44 H 3.400085 5.170459 5.022253 9.879323 6.135997 45 H 2.558889 3.943964 3.543076 8.124885 4.482550 46 H 2.770010 4.799538 4.202631 8.595128 5.103860 47 H 2.686104 4.466796 4.388915 9.434065 5.580467 48 H 3.436651 5.700049 5.408245 10.257236 6.537432 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042197 9.084503 9.045289 7.945183 6.735478 27 C 8.719933 9.630803 9.394179 8.181390 7.095198 28 C 10.100122 11.012925 10.754785 9.521516 8.457572 29 C 10.849756 11.861609 11.730245 10.552620 9.408171 30 C 10.321277 11.431542 11.461760 10.378839 9.147439 31 C 8.966269 10.098755 10.187354 9.154946 7.893510 32 H 7.840320 8.276795 8.007501 7.256965 6.763292 33 H 9.082929 10.036308 10.088901 9.190214 8.144459 34 H 5.130287 6.017338 5.859950 4.746446 3.564702 35 H 6.797625 8.066604 8.396721 7.543981 6.170924 36 H 2.929306 4.245969 5.259986 5.268296 4.272712 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285350 9.081953 8.713667 7.448294 6.462996 42 H 11.926873 12.928197 12.768843 11.570996 10.447677 43 H 11.040684 12.203103 12.317375 11.281491 10.017633 44 H 7.090747 8.244618 8.557859 7.787066 6.556676 45 H 5.413423 6.511716 6.812672 6.099679 4.913874 46 H 6.457822 7.445088 7.323639 6.167758 4.937627 47 H 6.776714 7.932014 8.084681 7.119807 5.807976 48 H 7.837822 8.941678 8.944246 7.835597 6.553085 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660985 5.655551 6.493301 7.263082 7.268248 33 H 3.139872 3.619058 4.026072 4.049345 3.616201 34 H 3.201536 3.615001 4.998082 5.879700 5.637723 35 H 2.758637 4.033982 4.985816 5.040568 4.088534 36 H 7.308523 8.324962 9.605877 10.026599 9.206676 37 H 8.337282 9.154990 10.520298 11.155503 10.503030 38 H 10.059580 10.651283 12.034957 12.853456 12.377004 39 H 8.172576 8.225662 9.514329 10.638496 10.605608 40 H 5.921362 6.165189 7.505943 8.506544 8.338126 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726116 3.969147 4.899073 4.952533 4.021216 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319210 3.651111 4.734089 5.440785 5.224104 47 H 4.011039 4.727885 5.640798 5.965559 5.414585 48 H 2.674016 3.196302 3.933209 4.245560 3.861650 31 32 33 34 35 31 C 0.000000 32 H 6.516401 0.000000 33 H 3.128584 4.158445 0.000000 34 H 4.437025 4.934864 4.911510 0.000000 35 H 2.822059 7.124888 4.814854 3.506070 0.000000 36 H 7.851667 8.718809 8.589383 5.264566 5.207349 37 H 9.126911 8.298016 9.263234 5.657326 6.806063 38 H 11.029192 9.025781 10.875301 7.038954 8.934051 39 H 9.456513 7.310830 9.459517 5.028755 8.083667 40 H 7.142054 6.411499 7.557756 2.781599 5.630645 41 H 3.363022 5.301005 4.159841 3.175947 4.518452 42 H 3.383933 8.049208 4.813689 6.931871 6.047470 43 H 2.131760 8.058606 4.140122 6.556103 4.556136 44 H 2.785536 5.155751 2.705620 3.635902 2.578566 45 H 4.092607 4.583712 3.796954 2.550780 3.021598 46 H 4.245174 7.382243 6.227253 2.679896 3.059485 47 H 4.435595 8.574528 6.849002 3.916078 2.519362 48 H 3.077758 7.890649 5.746826 3.777881 2.474229 36 37 38 39 40 36 H 0.000000 37 H 2.318217 0.000000 38 H 4.710399 2.458444 0.000000 39 H 6.280023 4.949500 4.293819 0.000000 40 H 4.740666 4.289742 4.949694 2.472888 0.000000 41 H 8.232530 8.831822 10.124642 7.389874 5.487391 42 H 11.088045 12.237922 13.925117 11.616286 9.525961 43 H 9.708393 11.138161 13.116481 11.561525 9.251101 44 H 6.066311 7.098731 9.049581 8.302186 6.116825 45 H 4.852495 5.510552 7.327829 6.672216 4.604575 46 H 5.807948 6.890383 8.470644 6.393345 4.055624 47 H 5.354505 6.961456 8.862509 7.537724 5.147836 48 H 6.693433 8.112298 9.930199 8.103146 5.716224 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458662 5.951103 4.496245 0.000000 45 H 4.572984 7.182440 6.060079 1.771719 0.000000 46 H 3.492036 6.395909 6.057947 4.764048 4.401442 47 H 4.896171 6.880266 5.993625 4.925802 4.822363 48 H 3.557662 5.141867 4.557529 4.424713 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308884 0.0724174 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5203991632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 512. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3137 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2431 614. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000158 -0.000000722 -0.000000602 2 9 0.000000077 -0.000000094 -0.000000119 3 9 0.000000724 0.000000832 0.000000386 4 8 0.000000236 0.000000130 0.000000163 5 7 -0.000000577 0.000000373 0.000000458 6 7 -0.000000330 0.000000195 0.000000502 7 7 -0.000000365 0.000000301 0.000000714 8 7 -0.000000031 -0.000000032 -0.000000317 9 7 -0.000000342 -0.000000185 0.000000122 10 6 -0.000000458 0.000000525 0.000000800 11 6 -0.000000334 0.000000143 0.000000515 12 6 -0.000000162 -0.000000098 -0.000000035 13 6 -0.000000040 0.000000030 0.000000033 14 6 0.000000277 -0.000000060 -0.000000314 15 6 0.000000367 -0.000000115 -0.000000421 16 6 0.000000052 -0.000000382 -0.000000366 17 6 -0.000000197 -0.000000563 -0.000000474 18 6 -0.000000175 -0.000000459 -0.000000286 19 6 -0.000000513 -0.000000075 -0.000000128 20 6 -0.000000197 -0.000000328 -0.000000259 21 6 -0.000000402 -0.000000600 -0.000000209 22 6 -0.000000325 -0.000000463 -0.000000225 23 6 -0.000000226 -0.000000291 -0.000000009 24 6 -0.000000145 -0.000000116 0.000000074 25 6 0.000000077 -0.000000102 -0.000000085 26 6 0.000000316 0.000000229 0.000000069 27 6 0.000000418 0.000000425 0.000000216 28 6 0.000000518 0.000000637 0.000000275 29 6 0.000000552 0.000000516 0.000000163 30 6 0.000000374 0.000000290 0.000000071 31 6 0.000000209 0.000000177 0.000000002 32 1 -0.000000571 0.000000466 0.000000904 33 1 -0.000000281 0.000000319 0.000000515 34 1 0.000000155 0.000000168 0.000000023 35 1 0.000000179 -0.000000147 -0.000000286 36 1 -0.000000302 -0.000000770 -0.000000618 37 1 -0.000000496 -0.000000662 -0.000000367 38 1 -0.000000590 -0.000000562 -0.000000251 39 1 -0.000000002 0.000000070 0.000000070 40 1 0.000000101 -0.000000043 -0.000000089 41 1 0.000000446 0.000000555 0.000000277 42 1 0.000000640 0.000000654 0.000000253 43 1 0.000000328 0.000000223 0.000000008 44 1 -0.000000294 -0.000000132 0.000000117 45 1 -0.000000294 -0.000000194 0.000000036 46 1 0.000000567 0.000000092 -0.000000342 47 1 0.000000581 -0.000000199 -0.000000585 48 1 0.000000616 0.000000042 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000904 RMS 0.000000371 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 0.000000053 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 78 DE= -2.27D-12 DEPred=-7.14D-12 R= 3.19D-01 Trust test= 3.19D-01 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00248 0.00303 0.00312 0.00415 0.00794 Eigenvalues --- 0.01009 0.01180 0.01415 0.01625 0.01660 Eigenvalues --- 0.01825 0.01941 0.01998 0.02123 0.02130 Eigenvalues --- 0.02177 0.02181 0.02212 0.02225 0.02233 Eigenvalues --- 0.02238 0.02247 0.02248 0.02264 0.02274 Eigenvalues --- 0.02280 0.02296 0.02304 0.02327 0.02365 Eigenvalues --- 0.02511 0.02592 0.02640 0.03228 0.03466 Eigenvalues --- 0.04353 0.04773 0.04981 0.05122 0.05478 Eigenvalues --- 0.05592 0.05692 0.05984 0.06534 0.06865 Eigenvalues --- 0.07327 0.08242 0.09155 0.09504 0.12716 Eigenvalues --- 0.15557 0.15854 0.15926 0.15995 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16009 0.16018 Eigenvalues --- 0.16032 0.16071 0.16923 0.17298 0.17577 Eigenvalues --- 0.19162 0.19781 0.21201 0.22033 0.22283 Eigenvalues --- 0.22771 0.23014 0.23399 0.23601 0.23706 Eigenvalues --- 0.24079 0.24661 0.24947 0.24996 0.25035 Eigenvalues --- 0.25156 0.25523 0.25869 0.26125 0.26912 Eigenvalues --- 0.28099 0.28918 0.29505 0.30419 0.31123 Eigenvalues --- 0.32696 0.33698 0.34315 0.34606 0.34729 Eigenvalues --- 0.34764 0.34967 0.35058 0.35122 0.35477 Eigenvalues --- 0.35533 0.35569 0.35594 0.35615 0.35669 Eigenvalues --- 0.35909 0.35959 0.36104 0.36229 0.37806 Eigenvalues --- 0.39377 0.39964 0.40623 0.42522 0.42803 Eigenvalues --- 0.43427 0.44127 0.46002 0.46106 0.46932 Eigenvalues --- 0.47181 0.47291 0.47450 0.47879 0.48238 Eigenvalues --- 0.48490 0.49031 0.50202 0.51997 0.52348 Eigenvalues --- 0.53129 0.53969 0.55708 0.59743 0.63312 Eigenvalues --- 0.66281 1.01966 1.30885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-4.61693933D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48367900D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96172 0.00000 0.00000 0.00000 0.00000 1.96172 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 -0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 -0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88258 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 -0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 0.00000 0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 0.00000 0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 -0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 -0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 0.00000 0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A58 2.09651 -0.00000 0.00000 -0.00000 -0.00000 2.09651 A59 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A60 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A61 2.09133 0.00000 0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 -0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08219 0.00000 0.00000 -0.00000 -0.00000 2.08219 A65 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.10458 0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A70 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A71 2.10213 0.00000 0.00000 -0.00000 -0.00000 2.10213 A72 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A73 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07425 A74 2.13868 0.00000 0.00000 -0.00000 -0.00000 2.13868 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09652 0.00000 0.00000 -0.00000 -0.00000 2.09652 A77 2.12373 0.00000 0.00000 -0.00000 -0.00000 2.12373 A78 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07881 A79 2.12401 0.00000 0.00000 -0.00000 -0.00000 2.12401 A80 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A84 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 A85 3.14369 0.00000 0.00000 0.00000 0.00000 3.14369 D1 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D2 3.11414 0.00000 0.00000 0.00000 0.00000 3.11415 D3 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11222 -0.00000 0.00000 0.00000 0.00000 -3.11222 D5 1.22003 -0.00000 0.00000 -0.00001 -0.00001 1.22002 D6 -0.89177 0.00000 0.00000 -0.00001 -0.00001 -0.89177 D7 -2.98789 -0.00000 0.00000 -0.00001 -0.00001 -2.98790 D8 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D9 3.11247 0.00000 0.00000 0.00000 0.00000 3.11247 D10 -0.00368 0.00000 0.00000 0.00000 0.00000 -0.00368 D11 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D12 -3.11005 0.00000 0.00000 0.00000 0.00000 -3.11005 D13 0.03827 0.00000 0.00000 -0.00000 -0.00000 0.03827 D14 -1.58198 -0.00000 0.00000 -0.00001 -0.00001 -1.58199 D15 2.55836 -0.00000 0.00000 -0.00001 -0.00001 2.55835 D16 0.51660 -0.00000 0.00000 -0.00001 -0.00001 0.51659 D17 1.52097 -0.00000 0.00000 -0.00001 -0.00001 1.52097 D18 -0.62187 -0.00000 0.00000 -0.00001 -0.00001 -0.62188 D19 -2.66362 -0.00000 0.00000 -0.00001 -0.00001 -2.66363 D20 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D21 3.13415 -0.00000 0.00000 -0.00000 -0.00000 3.13415 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D24 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D25 3.13777 -0.00000 0.00000 -0.00000 -0.00000 3.13777 D26 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D27 -3.12042 -0.00000 0.00000 -0.00000 -0.00000 -3.12042 D28 0.01198 -0.00000 0.00000 0.00000 0.00000 0.01198 D29 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D30 0.89624 -0.00000 0.00000 -0.00000 -0.00000 0.89623 D31 3.01447 0.00000 0.00000 -0.00000 -0.00000 3.01447 D32 -1.15066 0.00000 0.00000 -0.00000 -0.00000 -1.15066 D33 3.02707 -0.00000 0.00000 -0.00000 -0.00000 3.02707 D34 -1.13788 0.00000 0.00000 -0.00000 -0.00000 -1.13788 D35 0.98017 0.00000 0.00000 -0.00000 -0.00000 0.98017 D36 -1.16550 -0.00000 0.00000 -0.00000 -0.00000 -1.16550 D37 0.95273 -0.00000 0.00000 -0.00000 -0.00000 0.95273 D38 3.07079 -0.00000 0.00000 -0.00000 -0.00000 3.07079 D39 -1.04189 -0.00000 0.00000 -0.00001 -0.00001 -1.04190 D40 1.08789 -0.00000 0.00000 -0.00000 -0.00000 1.08789 D41 -3.13038 -0.00000 0.00000 -0.00001 -0.00001 -3.13039 D42 3.12659 -0.00000 0.00000 -0.00001 -0.00001 3.12659 D43 -1.02680 -0.00000 0.00000 -0.00000 -0.00000 -1.02681 D44 1.03811 -0.00000 0.00000 -0.00001 -0.00001 1.03810 D45 1.01737 0.00000 0.00000 -0.00000 -0.00000 1.01736 D46 -3.13603 0.00000 0.00000 -0.00000 -0.00000 -3.13604 D47 -1.07112 -0.00000 0.00000 -0.00000 -0.00000 -1.07113 D48 -0.01728 0.00000 0.00000 -0.00000 -0.00000 -0.01729 D49 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D50 2.06179 0.00000 0.00000 -0.00000 -0.00000 2.06179 D51 -1.06103 0.00000 0.00000 0.00000 0.00000 -1.06103 D52 -2.11156 -0.00000 0.00000 -0.00000 -0.00000 -2.11157 D53 1.04880 -0.00000 0.00000 -0.00000 -0.00000 1.04879 D54 0.99815 -0.00000 0.00000 -0.00000 -0.00000 0.99815 D55 3.09382 -0.00000 0.00000 -0.00000 -0.00000 3.09382 D56 -1.09639 -0.00000 0.00000 -0.00000 -0.00000 -1.09639 D57 -1.14601 0.00000 0.00000 -0.00000 -0.00000 -1.14602 D58 0.94966 0.00000 0.00000 -0.00000 -0.00000 0.94965 D59 3.04263 0.00000 0.00000 -0.00000 -0.00000 3.04262 D60 3.07459 -0.00000 0.00000 -0.00000 -0.00000 3.07459 D61 -1.11292 -0.00000 0.00000 -0.00000 -0.00000 -1.11293 D62 0.98005 -0.00000 0.00000 -0.00000 -0.00000 0.98005 D63 2.37879 -0.00000 0.00000 0.00002 0.00002 2.37881 D64 -0.79244 -0.00000 0.00000 0.00002 0.00002 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0.00864 0.00000 0.00000 0.00000 0.00000 0.00865 D84 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D85 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D86 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D87 -3.11616 -0.00000 0.00000 0.00000 0.00000 -3.11616 D88 0.01612 0.00000 0.00000 0.00000 0.00000 0.01612 D89 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D90 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D91 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D92 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D93 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D94 0.00051 0.00000 0.00000 0.00000 0.00000 0.00052 D95 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D96 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D97 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D98 -3.13546 0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D100 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D101 -3.12467 0.00000 0.00000 0.00000 0.00000 -3.12467 D102 0.01280 -0.00000 0.00000 0.00000 0.00000 0.01280 D103 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.435911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972940 7.928212 6.664837 2 9 0 -2.016166 10.804502 2.820266 3 9 0 2.344741 9.414248 -0.075975 4 8 0 1.087827 8.427473 4.442852 5 7 0 1.127857 11.183922 5.098874 6 7 0 2.113219 10.903760 5.981242 7 7 0 2.743695 12.571490 4.596211 8 7 0 -0.486050 7.382795 6.488522 9 7 0 3.760033 4.253298 12.002147 10 6 0 3.054912 11.759038 5.639475 11 6 0 1.526701 12.177246 4.283543 12 6 0 -0.105718 10.428692 5.104394 13 6 0 -0.056825 9.192875 4.166627 14 6 0 -1.345883 8.330517 4.365778 15 6 0 -1.351007 7.105464 3.440792 16 6 0 -1.469448 7.876116 5.796967 17 6 0 -2.189790 7.236972 8.030575 18 6 0 -0.870078 7.019978 7.764924 19 6 0 2.981397 4.724892 11.288175 20 6 0 0.124263 6.439270 8.684710 21 6 0 -0.111560 6.383579 10.062090 22 6 0 0.818903 5.820969 10.917634 23 6 0 2.013440 5.307981 10.404196 24 6 0 2.263977 5.367275 9.031236 25 6 0 1.324870 5.929069 8.182996 26 6 0 0.055933 9.654895 2.717217 27 6 0 1.166448 9.314385 1.949501 28 6 0 1.262919 9.758389 0.642233 29 6 0 0.289384 10.541638 0.048762 30 6 0 -0.823599 10.889369 0.803617 31 6 0 -0.916905 10.443654 2.108416 32 1 0 3.998548 11.804311 6.164341 33 1 0 0.904301 12.576074 3.495504 34 1 0 0.953508 8.014722 5.316068 35 1 0 -2.208346 8.957921 4.130493 36 1 0 -2.739651 7.013077 8.931721 37 1 0 -1.023460 6.799376 10.475493 38 1 0 0.630580 5.783602 11.984237 39 1 0 3.191686 4.971082 8.634995 40 1 0 1.514426 5.970978 7.117701 41 1 0 1.950175 8.707165 2.381136 42 1 0 0.405462 10.868384 -0.977349 43 1 0 -1.620081 11.499977 0.395487 44 1 0 -0.926504 11.086839 4.818659 45 1 0 -0.258440 10.105049 6.133485 46 1 0 -0.459427 6.501159 3.614694 47 1 0 -2.233415 6.489513 3.626982 48 1 0 -1.363274 7.411817 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895833 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655782 4.232945 4.793053 0.000000 5 N 5.465201 3.901397 5.602822 2.833722 0.000000 6 N 5.932133 5.201292 6.241964 3.090319 1.352036 7 N 7.649781 5.378894 5.653022 4.465232 2.188366 8 N 2.552095 5.244562 7.431877 2.784457 4.357107 9 N 9.344774 12.672398 13.210582 9.039212 10.130009 10 C 7.215372 5.880044 6.218420 4.049772 2.082438 11 C 6.631110 4.071549 5.225776 3.778728 1.345561 12 C 4.111976 3.001380 5.819799 2.422203 1.446413 13 C 4.042790 2.872116 4.880184 1.404410 2.497363 14 C 2.845143 2.993073 5.875742 2.436859 3.846912 15 C 3.701627 3.809248 5.599704 2.949532 5.052506 16 C 1.736779 4.211305 7.169752 2.945722 4.263204 17 C 1.719412 6.317019 9.540370 5.003181 5.931278 18 C 2.541084 6.331333 8.806093 4.104947 5.332728 19 C 8.190888 11.560397 12.310130 8.009567 9.135761 20 C 3.986164 7.617637 9.514758 4.782757 6.031347 21 C 4.702629 8.695752 10.862722 6.098513 7.015195 22 C 6.074934 9.921723 11.666159 6.984911 7.919260 23 C 6.761095 10.196345 11.260780 6.791583 7.966014 24 C 6.291545 9.298344 9.966233 5.639273 7.112497 25 C 4.977203 7.980679 9.022040 4.504097 6.096237 26 C 5.266803 2.371879 3.619181 2.355671 3.026422 27 C 6.425761 3.620458 2.345400 2.647564 3.662678 28 C 7.587081 4.073153 1.343352 4.030720 4.681029 29 C 7.825931 3.614678 2.347564 4.941177 5.159380 30 C 6.909560 2.344417 3.603893 4.791504 4.726963 31 C 5.596043 1.358424 4.058273 3.678794 3.697551 32 H 7.992264 6.954081 6.883968 4.779002 3.124255 33 H 6.832298 3.481888 4.982717 4.259348 2.135149 34 H 4.152548 4.778166 5.741806 0.975147 3.181415 35 H 2.840388 2.272331 6.215562 3.353162 4.125905 36 H 2.455740 7.228292 10.618627 6.066304 6.858884 37 H 4.426719 8.696493 11.380501 6.595528 7.263638 38 H 6.773531 10.779288 12.710965 8.004474 8.764643 39 H 7.115389 9.744823 9.815296 5.826398 7.440626 40 H 4.916533 7.368580 8.018385 3.656661 5.603559 41 H 6.572208 4.508161 2.587091 2.252232 3.767843 42 H 8.857834 4.504470 2.586076 5.983499 6.127146 43 H 7.341150 2.553453 4.504704 5.757969 5.456455 44 H 4.192039 2.293612 6.120134 3.357229 2.075655 45 H 3.519867 3.815267 6.768393 2.735861 2.038677 46 H 4.202095 4.644708 5.474531 2.605864 5.162416 47 H 3.441702 4.395124 6.574609 3.930900 5.958363 48 H 4.593710 3.481196 4.884396 3.352518 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405761 6.398019 0.000000 9 N 9.120962 11.183610 7.630402 0.000000 10 C 1.317228 1.358431 5.693048 9.864933 0.000000 11 C 2.201806 1.316914 5.647996 11.285104 2.085397 12 C 2.432742 3.601248 3.367188 10.032872 3.470694 13 C 3.305910 4.409364 2.975200 10.018143 4.293877 14 C 4.603986 5.896065 2.478614 10.050285 5.722241 15 C 5.734265 6.926688 3.180207 10.370842 6.775107 16 C 4.694261 6.421754 1.299494 8.886875 5.964203 17 C 6.013401 8.036865 2.302591 7.750877 7.326209 18 C 5.212038 7.342981 1.381418 6.859046 6.510128 19 C 8.191196 10.315424 6.490324 1.156906 9.021775 20 C 5.585370 7.821852 2.466975 5.385414 6.794269 21 C 6.483441 8.736049 3.729486 4.826090 7.647328 22 C 7.202638 9.446414 4.874345 3.504855 8.253445 23 C 7.133388 9.328693 5.087711 2.591600 8.087234 24 C 6.322804 8.473504 4.253277 3.507911 7.279028 25 C 5.496978 7.681135 2.874716 4.829507 6.591743 26 C 4.055360 4.388759 4.436093 11.362549 4.686244 27 C 4.435924 4.483471 5.202355 11.549761 4.812331 28 C 5.526291 5.073478 6.548391 12.868149 5.673294 29 C 6.217059 5.551868 7.214575 13.945323 6.355020 30 C 5.952554 5.471644 6.687910 13.800514 6.259768 31 C 4.938838 4.910886 5.360953 12.572994 5.474846 32 H 2.097375 2.149941 6.306070 9.547496 1.080732 33 H 3.230636 2.143583 6.153160 12.238741 3.144724 34 H 3.183383 4.948444 1.961200 8.168754 4.305856 35 H 5.087974 6.147965 3.317774 10.941570 6.150216 36 H 6.884264 8.930828 3.344343 7.699987 8.181686 37 H 6.847117 9.059509 4.065111 5.629831 8.038559 38 H 8.028087 10.252980 5.831566 3.483623 9.046503 39 H 6.588032 8.618507 4.893817 3.489405 7.420794 40 H 5.097296 7.171873 2.528042 5.643669 6.169269 41 H 4.220471 4.524294 4.955781 10.755295 4.599038 42 H 7.165171 6.279529 8.287542 14.949242 7.182981 43 H 6.744899 6.151160 7.440584 14.702875 7.030084 44 H 3.259606 3.965354 4.086855 10.966467 4.120347 45 H 2.507166 4.178439 2.754728 9.210445 3.736044 46 H 5.621562 6.933418 3.006140 9.654330 6.640453 47 H 6.627318 7.918426 3.469819 10.538760 7.732038 48 H 6.095220 6.952801 4.188046 11.338033 6.996798 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380487 1.552109 0.000000 14 C 4.801648 2.546742 1.563647 0.000000 15 C 5.891893 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975746 2.527324 1.506669 2.481832 17 C 7.229029 4.805514 4.827545 3.916472 4.667650 18 C 6.667981 4.391127 4.281425 3.673975 4.351633 19 C 10.330469 8.961181 8.939245 8.924430 9.274603 20 C 7.366239 5.365356 5.294167 4.938757 5.488070 21 C 8.345183 6.398573 6.530821 6.145087 6.774875 22 C 9.214901 7.475279 7.596890 7.342407 7.890602 23 C 9.213366 7.668143 7.634504 7.542099 7.939738 24 C 8.334258 6.830336 6.609519 6.601393 6.880586 25 C 7.367916 5.636576 5.356559 5.241281 5.570702 26 C 3.313425 2.514658 1.525440 2.537089 3.000440 27 C 3.711267 3.579586 2.535116 3.621905 3.666178 28 C 4.379450 4.715225 3.805638 4.765443 4.658600 29 C 4.705267 5.072304 4.346934 5.118572 5.099416 30 C 4.392314 4.384547 3.843940 4.416955 4.642283 31 C 3.702395 3.103889 2.557424 3.121707 3.620385 32 H 3.128339 4.456548 5.220777 6.623066 7.623294 33 H 1.080487 2.867039 3.580532 4.883181 5.917515 34 H 4.326808 2.644621 1.931329 2.507982 3.107121 35 H 4.933361 2.744575 2.164613 1.092171 2.154603 36 H 8.153280 5.766495 5.886866 4.952380 5.664553 37 H 8.588658 6.546976 6.816525 6.306898 7.048971 38 H 10.049000 8.333741 8.556324 8.272490 8.869298 39 H 8.581148 7.288589 6.952889 7.078244 7.222976 40 H 6.822782 5.152619 4.643089 4.617561 4.797647 41 H 3.979943 3.821844 2.729825 3.865833 3.819178 42 H 5.535999 6.119006 5.429690 6.169035 6.063392 43 H 5.047565 5.061101 4.689135 5.087619 5.353320 44 H 2.737436 1.090178 2.183709 2.824586 4.234391 45 H 3.301972 1.089541 2.177439 2.730619 4.176339 46 H 6.050622 4.215428 2.777059 2.167138 1.091028 47 H 6.849806 4.714549 3.512396 2.173207 1.092111 48 H 5.885033 4.246415 2.832495 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718348 3.028923 2.501465 3.717648 1.398531 22 C 5.973392 4.403681 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540148 4.932862 3.762615 2.453797 2.418187 25 C 4.158406 3.753223 2.486497 3.719712 1.397670 26 C 3.869845 6.254710 5.768850 10.311381 6.779077 27 C 4.880529 7.249789 6.575019 10.562590 7.396991 28 C 6.130258 8.536178 7.923464 11.900644 8.774653 29 C 6.575740 8.987572 8.560700 12.938542 9.562232 30 C 5.867739 8.211906 7.964555 12.743811 9.100190 31 C 4.528020 6.853832 6.612097 11.496476 7.769605 32 H 6.742749 7.914477 7.011079 8.798094 7.081385 33 H 5.746392 7.658086 7.228179 11.255270 8.074447 34 H 2.474104 4.225371 3.211210 7.113464 3.810176 35 H 2.119766 4.262939 4.330782 9.802264 5.703119 36 H 3.490692 1.079139 2.203808 6.596898 2.931258 37 H 4.821502 2.743983 2.723854 4.582883 2.157278 38 H 6.860834 5.069341 4.645773 2.670526 3.401931 39 H 6.182216 5.870253 4.631730 2.672863 3.401049 40 H 3.778543 4.019614 2.684242 4.593211 2.146478 41 H 4.904321 7.156601 6.307583 9.811079 6.943512 42 H 7.639393 10.053118 9.636626 13.957830 10.632569 43 H 6.506231 8.763124 8.656875 13.628134 9.867356 44 H 3.400090 5.170470 5.022251 9.879306 6.135988 45 H 2.558892 3.943973 3.543071 8.124866 4.482537 46 H 2.770012 4.799540 4.202644 8.595156 5.103880 47 H 2.686102 4.466791 4.388922 9.434088 5.580482 48 H 3.436651 5.700047 5.408251 10.257257 6.537445 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042184 9.084489 9.045283 7.945186 6.735482 27 C 8.719921 9.630792 9.394175 8.181394 7.095204 28 C 10.100111 11.012915 10.754781 9.521521 8.457578 29 C 10.849744 11.861597 11.730240 10.552624 9.408176 30 C 10.321263 11.431528 11.461754 10.378842 9.147444 31 C 8.966255 10.098741 10.187346 9.154947 7.893513 32 H 7.840266 8.276734 8.007455 7.256946 6.763283 33 H 9.082897 10.036272 10.088875 9.190203 8.144454 34 H 5.130275 6.017326 5.859944 4.746448 3.564706 35 H 6.797617 8.066597 8.396719 7.543984 6.170927 36 H 2.929312 4.245972 5.259982 5.268288 4.272704 37 H 1.084137 2.132386 3.384096 3.865751 3.395237 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285340 9.081944 8.713664 7.448299 6.463003 42 H 11.926861 12.928185 12.768839 11.571001 10.447683 43 H 11.040670 12.203088 12.317368 11.281494 10.017637 44 H 7.090723 8.244593 8.557843 7.787064 6.556678 45 H 5.413395 6.511688 6.812655 6.099675 4.913875 46 H 6.457845 7.445114 7.323666 6.167783 4.937650 47 H 6.776733 7.932036 8.084702 7.119825 5.807990 48 H 7.837834 8.941694 8.944265 7.835617 6.553102 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660994 5.655563 6.493315 7.263094 7.268258 33 H 3.139864 3.619042 4.026054 4.049332 3.616195 34 H 3.201537 3.615003 4.998084 5.879701 5.637723 35 H 2.758638 4.033984 4.985818 5.040569 4.088535 36 H 7.308526 8.324964 9.605879 10.026602 9.206681 37 H 8.337261 9.154972 10.520280 11.155483 10.503008 38 H 10.059562 10.651268 12.034942 12.853438 12.376985 39 H 8.172585 8.225673 9.514341 10.638507 10.605617 40 H 5.921377 6.165204 7.505959 8.506559 8.338140 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726115 3.969145 4.899070 4.952529 4.021212 45 H 3.460109 4.490120 5.708639 6.124914 5.416831 46 H 3.319204 3.651106 4.734083 5.440777 5.224095 47 H 4.011039 4.727887 5.640800 5.965558 5.414583 48 H 2.674015 3.196307 3.933212 4.245558 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516409 0.000000 33 H 3.128581 4.158446 0.000000 34 H 4.437025 4.934858 4.911498 0.000000 35 H 2.822059 7.124886 4.814853 3.506071 0.000000 36 H 7.851672 8.718810 8.589399 5.264567 5.207350 37 H 9.126888 8.297950 9.263193 5.657308 6.806049 38 H 11.029172 9.025705 10.875256 7.038938 8.934041 39 H 9.456521 7.310826 9.459514 5.028763 8.083673 40 H 7.142068 6.411516 7.557768 2.781617 5.630654 41 H 3.363022 5.301018 4.159824 3.175949 4.518454 42 H 3.383933 8.049221 4.813675 6.931872 6.047472 43 H 2.131760 8.058615 4.140120 6.556103 4.556136 44 H 2.785533 5.155750 2.705625 3.635899 2.578562 45 H 4.092605 4.583709 3.796956 2.550775 3.021591 46 H 4.245166 7.382254 6.227243 2.679913 3.059485 47 H 4.435592 8.574534 6.848998 3.916089 2.519363 48 H 3.077750 7.890661 5.746818 3.777896 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318235 0.000000 38 H 4.710406 2.458445 0.000000 39 H 6.280012 4.949500 4.293819 0.000000 40 H 4.740655 4.289741 4.949694 2.472888 0.000000 41 H 8.232531 8.831805 10.124628 7.389886 5.487408 42 H 11.088048 12.237902 13.925100 11.616298 9.525976 43 H 9.708398 11.138139 13.116461 11.561534 9.251114 44 H 6.066326 7.098697 9.049548 8.302191 6.116842 45 H 4.852507 5.510513 7.327793 6.672221 4.604592 46 H 5.807948 6.890402 8.470670 6.393370 4.055643 47 H 5.354497 6.961473 8.862532 7.537741 5.147844 48 H 6.693429 8.112305 9.930214 8.103169 5.716243 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458660 5.951099 4.496242 0.000000 45 H 4.572984 7.182438 6.060076 1.771719 0.000000 46 H 3.492035 6.395901 6.057937 4.764048 4.401446 47 H 4.896176 6.880266 5.993621 4.925801 4.822363 48 H 3.557671 5.141865 4.557519 4.424709 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724175 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5207013100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000046 -0.000003 -0.000002 Rot= 1.000000 -0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2746 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1159. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000174 -0.000000492 -0.000000478 2 9 0.000000047 -0.000000054 -0.000000226 3 9 0.000000779 0.000000799 0.000000330 4 8 0.000000348 0.000000206 0.000000059 5 7 -0.000000522 0.000000449 0.000000291 6 7 -0.000000210 0.000000102 0.000000741 7 7 -0.000000513 0.000000512 0.000000863 8 7 -0.000000094 -0.000000302 -0.000000377 9 7 -0.000000497 -0.000000097 -0.000000006 10 6 -0.000000477 0.000000312 0.000000576 11 6 -0.000000344 0.000000088 0.000000467 12 6 -0.000000222 -0.000000153 0.000000001 13 6 -0.000000021 0.000000117 0.000000156 14 6 0.000000188 -0.000000190 -0.000000243 15 6 0.000000367 0.000000023 -0.000000383 16 6 0.000000120 -0.000000263 -0.000000225 17 6 -0.000000200 -0.000000547 -0.000000620 18 6 -0.000000106 -0.000000416 -0.000000247 19 6 -0.000000005 -0.000000391 0.000000306 20 6 -0.000000236 -0.000000312 -0.000000287 21 6 -0.000000407 -0.000000552 -0.000000233 22 6 -0.000000777 -0.000000413 -0.000000168 23 6 -0.000000330 -0.000000240 -0.000000073 24 6 -0.000000077 0.000000044 -0.000000316 25 6 0.000000110 -0.000000126 -0.000000173 26 6 0.000000321 0.000000207 0.000000097 27 6 0.000000526 0.000000415 0.000000176 28 6 0.000000419 0.000000668 0.000000393 29 6 0.000000537 0.000000511 0.000000115 30 6 0.000000396 0.000000298 0.000000062 31 6 0.000000189 0.000000233 -0.000000052 32 1 -0.000000569 0.000000441 0.000000869 33 1 -0.000000266 0.000000348 0.000000536 34 1 0.000000089 0.000000087 0.000000010 35 1 0.000000113 -0.000000240 -0.000000299 36 1 -0.000000329 -0.000000756 -0.000000630 37 1 -0.000000515 -0.000000780 -0.000000322 38 1 -0.000000649 -0.000000658 -0.000000165 39 1 0.000000141 0.000000115 0.000000052 40 1 0.000000191 0.000000044 -0.000000022 41 1 0.000000431 0.000000550 0.000000284 42 1 0.000000622 0.000000639 0.000000269 43 1 0.000000313 0.000000218 0.000000008 44 1 -0.000000269 -0.000000153 0.000000140 45 1 -0.000000342 -0.000000161 0.000000066 46 1 0.000000640 0.000000047 -0.000000300 47 1 0.000000631 -0.000000175 -0.000000604 48 1 0.000000629 0.000000000 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000869 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000096 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 79 DE= -1.32D-11 DEPred=-1.44D-11 R= 9.18D-01 Trust test= 9.18D-01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00194 0.00259 0.00308 0.00371 0.00798 Eigenvalues --- 0.01008 0.01167 0.01417 0.01638 0.01703 Eigenvalues --- 0.01825 0.01942 0.01996 0.02124 0.02130 Eigenvalues --- 0.02176 0.02181 0.02211 0.02225 0.02233 Eigenvalues --- 0.02238 0.02247 0.02248 0.02264 0.02272 Eigenvalues --- 0.02280 0.02297 0.02304 0.02334 0.02379 Eigenvalues --- 0.02512 0.02603 0.02651 0.03229 0.03466 Eigenvalues --- 0.04375 0.04787 0.04958 0.05135 0.05485 Eigenvalues --- 0.05597 0.05696 0.05985 0.06541 0.06949 Eigenvalues --- 0.07353 0.08244 0.09146 0.09536 0.12768 Eigenvalues --- 0.15587 0.15850 0.15937 0.15999 0.16001 Eigenvalues --- 0.16001 0.16001 0.16004 0.16012 0.16020 Eigenvalues --- 0.16036 0.16080 0.16937 0.17363 0.17582 Eigenvalues --- 0.19230 0.19817 0.21195 0.22034 0.22273 Eigenvalues --- 0.22860 0.23007 0.23496 0.23621 0.23753 Eigenvalues --- 0.24118 0.24661 0.24962 0.24995 0.25071 Eigenvalues --- 0.25170 0.25622 0.25872 0.26204 0.26991 Eigenvalues --- 0.28315 0.28920 0.29509 0.30487 0.31125 Eigenvalues --- 0.32721 0.33851 0.34331 0.34606 0.34729 Eigenvalues --- 0.34858 0.34971 0.35066 0.35229 0.35481 Eigenvalues --- 0.35533 0.35571 0.35595 0.35625 0.35675 Eigenvalues --- 0.35921 0.36006 0.36105 0.36268 0.37805 Eigenvalues --- 0.39414 0.40066 0.40626 0.42509 0.42803 Eigenvalues --- 0.43430 0.44201 0.46100 0.46448 0.46939 Eigenvalues --- 0.47186 0.47298 0.47461 0.47966 0.48271 Eigenvalues --- 0.48564 0.49376 0.50311 0.52052 0.52328 Eigenvalues --- 0.53144 0.53976 0.55698 0.59778 0.63342 Eigenvalues --- 0.66870 1.01938 1.30966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.39152230D-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: 0.23376 0.76624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 -0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 0.00000 -0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 -0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 -0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 -0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 0.00000 -0.00000 1.78969 A7 1.78750 0.00000 -0.00000 0.00000 -0.00000 1.78750 A8 1.96172 -0.00000 -0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 -0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 0.00000 -0.00000 2.15072 A12 1.92950 0.00000 -0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 0.00000 0.00000 1.96770 A16 1.90274 0.00000 -0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 0.00000 -0.00000 0.00000 1.85277 A18 1.92414 0.00000 -0.00000 0.00000 0.00000 1.92414 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 0.00000 -0.00000 1.91854 A22 1.92441 0.00000 -0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 -0.00000 0.00000 1.91266 A26 1.92729 -0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 -0.00000 -0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 -0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 -0.00000 0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 -0.00000 0.00000 1.90286 A32 1.88928 -0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 -0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 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0.00000 0.00000 -0.00028 D116 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 -0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.632058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972940 7.928219 6.664841 2 9 0 -2.016165 10.804504 2.820265 3 9 0 2.344739 9.414239 -0.075975 4 8 0 1.087826 8.427474 4.442853 5 7 0 1.127860 11.183924 5.098871 6 7 0 2.113224 10.903761 5.981237 7 7 0 2.743700 12.571485 4.596200 8 7 0 -0.486051 7.382799 6.488525 9 7 0 3.760033 4.253293 12.002145 10 6 0 3.054918 11.759035 5.639465 11 6 0 1.526705 12.177244 4.283536 12 6 0 -0.105716 10.428695 5.104393 13 6 0 -0.056825 9.192877 4.166629 14 6 0 -1.345884 8.330522 4.365782 15 6 0 -1.351011 7.105467 3.440797 16 6 0 -1.469449 7.876122 5.796971 17 6 0 -2.189791 7.236977 8.030578 18 6 0 -0.870079 7.019981 7.764927 19 6 0 2.981397 4.724888 11.288174 20 6 0 0.124262 6.439272 8.684713 21 6 0 -0.111573 6.383550 10.062089 22 6 0 0.818889 5.820939 10.917632 23 6 0 2.013440 5.307979 10.404196 24 6 0 2.263989 5.367303 9.031240 25 6 0 1.324882 5.929098 8.183000 26 6 0 0.055933 9.654895 2.717218 27 6 0 1.166447 9.314381 1.949501 28 6 0 1.262917 9.758383 0.642233 29 6 0 0.289384 10.541631 0.048760 30 6 0 -0.823598 10.889366 0.803615 31 6 0 -0.916904 10.443654 2.108415 32 1 0 3.998556 11.804307 6.164327 33 1 0 0.904303 12.576074 3.495499 34 1 0 0.953507 8.014723 5.316070 35 1 0 -2.208346 8.957927 4.130497 36 1 0 -2.739653 7.013083 8.931724 37 1 0 -1.023485 6.799324 10.475492 38 1 0 0.630555 5.783548 11.984232 39 1 0 3.191709 4.971132 8.635000 40 1 0 1.514448 5.971030 7.117708 41 1 0 1.950174 8.707161 2.381137 42 1 0 0.405461 10.868375 -0.977352 43 1 0 -1.620080 11.499974 0.395484 44 1 0 -0.926502 11.086842 4.818660 45 1 0 -0.258436 10.105053 6.133486 46 1 0 -0.459431 6.501161 3.614698 47 1 0 -2.233419 6.489517 3.626990 48 1 0 -1.363280 7.411817 2.393485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895835 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655782 4.232946 4.793052 0.000000 5 N 5.465202 3.901397 5.602823 2.833722 0.000000 6 N 5.932135 5.201293 6.241962 3.090318 1.352036 7 N 7.649783 5.378893 5.653017 4.465229 2.188366 8 N 2.552095 5.244564 7.431876 2.784458 4.357109 9 N 9.344775 12.672401 13.210579 9.039212 10.130013 10 C 7.215374 5.880043 6.218415 4.049770 2.082438 11 C 6.631111 4.071548 5.225774 3.778727 1.345561 12 C 4.111977 3.001381 5.819800 2.422203 1.446413 13 C 4.042790 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993074 5.875742 2.436859 3.846912 15 C 3.701626 3.809248 5.599704 2.949533 5.052507 16 C 1.736779 4.211307 7.169751 2.945722 4.263204 17 C 1.719412 6.317022 9.540369 5.003182 5.931282 18 C 2.541085 6.331336 8.806093 4.104948 5.332732 19 C 8.190889 11.560399 12.310127 8.009567 9.135765 20 C 3.986164 7.617639 9.514757 4.782758 6.031351 21 C 4.702629 8.695765 10.862730 6.098524 7.015220 22 C 6.074934 9.921734 11.666166 6.984920 7.919283 23 C 6.761096 10.196348 11.260778 6.791584 7.966018 24 C 6.291547 9.298337 9.966221 5.639263 7.112481 25 C 4.977205 7.980671 9.022028 4.504085 6.096218 26 C 5.266803 2.371879 3.619181 2.355671 3.026422 27 C 6.425761 3.620458 2.345400 2.647563 3.662678 28 C 7.587081 4.073153 1.343353 4.030719 4.681030 29 C 7.825932 3.614677 2.347564 4.941177 5.159380 30 C 6.909561 2.344417 3.603893 4.791504 4.726963 31 C 5.596044 1.358424 4.058273 3.678794 3.697551 32 H 7.992267 6.954080 6.883961 4.778999 3.124255 33 H 6.832298 3.481887 4.982718 4.259348 2.135149 34 H 4.152549 4.778166 5.741805 0.975147 3.181416 35 H 2.840388 2.272332 6.215563 3.353163 4.125904 36 H 2.455739 7.228295 10.618627 6.066305 6.858887 37 H 4.426719 8.696515 11.380517 6.595546 7.263680 38 H 6.773530 10.779305 12.710977 8.004488 8.764677 39 H 7.115391 9.744810 9.815276 5.826380 7.440595 40 H 4.916537 7.368563 8.018364 3.656634 5.603519 41 H 6.572208 4.508162 2.587091 2.252231 3.767842 42 H 8.857835 4.504470 2.586076 5.983498 6.127146 43 H 7.341151 2.553453 4.504704 5.757969 5.456456 44 H 4.192039 2.293614 6.120137 3.357229 2.075655 45 H 3.519869 3.815269 6.768393 2.735860 2.038678 46 H 4.202094 4.644707 5.474528 2.605863 5.162415 47 H 3.441699 4.395125 6.574609 3.930900 5.958363 48 H 4.593709 3.481196 4.884397 3.352520 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405763 6.398020 0.000000 9 N 9.120967 11.183616 7.630402 0.000000 10 C 1.317228 1.358431 5.693049 9.864940 0.000000 11 C 2.201806 1.316914 5.647997 11.285109 2.085397 12 C 2.432742 3.601248 3.367188 10.032875 3.470694 13 C 3.305910 4.409362 2.975201 10.018144 4.293875 14 C 4.603985 5.896064 2.478614 10.050285 5.722240 15 C 5.734265 6.926686 3.180206 10.370841 6.775105 16 C 4.694262 6.421754 1.299494 8.886875 5.964203 17 C 6.013405 8.036869 2.302590 7.750878 7.326213 18 C 5.212043 7.342985 1.381418 6.859046 6.510132 19 C 8.191201 10.315430 6.490325 1.156906 9.021781 20 C 5.585376 7.821857 2.466975 5.385415 6.794274 21 C 6.483470 8.736079 3.729490 4.826090 7.647360 22 C 7.202665 9.446442 4.874347 3.504855 8.253475 23 C 7.133394 9.328699 5.087712 2.591600 8.087241 24 C 6.322785 8.473484 4.253274 3.507912 7.279007 25 C 5.496956 7.681113 2.874713 4.829508 6.591719 26 C 4.055358 4.388755 4.436094 11.362550 4.686240 27 C 4.435922 4.483466 5.202355 11.549759 4.812327 28 C 5.526289 5.073473 6.548391 12.868147 5.673289 29 C 6.217058 5.551864 7.214575 13.945322 6.355017 30 C 5.952554 5.471640 6.687911 13.800515 6.259765 31 C 4.938838 4.910883 5.360954 12.572995 5.474844 32 H 2.097375 2.149941 6.306072 9.547503 1.080732 33 H 3.230636 2.143583 6.153161 12.238745 3.144724 34 H 3.183383 4.948443 1.961201 8.168754 4.305854 35 H 5.087974 6.147963 3.317774 10.941571 6.150215 36 H 6.884269 8.930832 3.344343 7.699990 8.181692 37 H 6.847165 9.059559 4.065118 5.629830 8.038610 38 H 8.028128 10.253023 5.831570 3.483623 9.046549 39 H 6.587995 8.618467 4.893813 3.489405 7.420752 40 H 5.097248 7.171825 2.528035 5.643668 6.169219 41 H 4.220469 4.524289 4.955781 10.755293 4.599032 42 H 7.165170 6.279525 8.287542 14.949241 7.182978 43 H 6.744899 6.151157 7.440584 14.702876 7.030082 44 H 3.259606 3.965355 4.086854 10.966469 4.120348 45 H 2.507167 4.178440 2.754728 9.210447 3.736045 46 H 5.621560 6.933414 3.006140 9.654328 6.640449 47 H 6.627317 7.918423 3.469817 10.538756 7.732036 48 H 6.095221 6.952800 4.188046 11.338032 6.996797 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801646 2.546742 1.563647 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455921 2.975746 2.527324 1.506669 2.481832 17 C 7.229032 4.805517 4.827545 3.916472 4.667648 18 C 6.667984 4.391129 4.281426 3.673975 4.351632 19 C 10.330474 8.961184 8.939246 8.924430 9.274601 20 C 7.366243 5.365359 5.294168 4.938757 5.488068 21 C 8.345209 6.398592 6.530832 6.145091 6.774871 22 C 9.214925 7.475296 7.596900 7.342410 7.890598 23 C 9.213370 7.668146 7.634505 7.542099 7.939736 24 C 8.334241 6.830323 6.609511 6.601389 6.880587 25 C 7.367896 5.636560 5.356548 5.241277 5.570704 26 C 3.313423 2.514658 1.525440 2.537089 3.000441 27 C 3.711265 3.579586 2.535116 3.621905 3.666178 28 C 4.379448 4.715226 3.805638 4.765443 4.658599 29 C 4.705265 5.072306 4.346934 5.118572 5.099415 30 C 4.392312 4.384549 3.843940 4.416956 4.642282 31 C 3.702393 3.103890 2.557425 3.121707 3.620385 32 H 3.128339 4.456548 5.220775 6.623065 7.623292 33 H 1.080487 2.867040 3.580531 4.883180 5.917514 34 H 4.326807 2.644621 1.931329 2.507982 3.107121 35 H 4.933359 2.744574 2.164613 1.092171 2.154604 36 H 8.153283 5.766497 5.886867 4.952380 5.664551 37 H 8.588702 6.547009 6.816545 6.306906 7.048966 38 H 10.049037 8.333766 8.556339 8.272495 8.869292 39 H 8.581114 7.288565 6.952873 7.078239 7.222979 40 H 6.822740 5.152587 4.643067 4.617553 4.797653 41 H 3.979940 3.821843 2.729825 3.865833 3.819178 42 H 5.535998 6.119007 5.429691 6.169035 6.063392 43 H 5.047564 5.061103 4.689136 5.087620 5.353319 44 H 2.737436 1.090178 2.183709 2.824585 4.234390 45 H 3.301972 1.089541 2.177439 2.730619 4.176339 46 H 6.050620 4.215427 2.777058 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173207 1.092111 48 H 5.885032 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718350 3.028921 2.501466 3.717648 1.398531 22 C 5.973394 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198292 4.267478 1.434696 2.793822 24 C 5.540146 4.932865 3.762615 2.453798 2.418187 25 C 4.158404 3.753227 2.486497 3.719713 1.397670 26 C 3.869846 6.254711 5.768851 10.311382 6.779078 27 C 4.880529 7.249789 6.575020 10.562589 7.396991 28 C 6.130258 8.536178 7.923464 11.900643 8.774652 29 C 6.575740 8.987573 8.560701 12.938541 9.562233 30 C 5.867739 8.211907 7.964556 12.743812 9.100191 31 C 4.528021 6.853833 6.612099 11.496478 7.769607 32 H 6.742749 7.914483 7.011084 8.798102 7.081392 33 H 5.746392 7.658088 7.228182 11.255275 8.074450 34 H 2.474104 4.225372 3.211212 7.113464 3.810177 35 H 2.119766 4.262939 4.330782 9.802264 5.703119 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821507 2.743977 2.723855 4.582883 2.157278 38 H 6.860836 5.069338 4.645773 2.670527 3.401931 39 H 6.182213 5.870257 4.631731 2.672863 3.401049 40 H 3.778539 4.019619 2.684243 4.593211 2.146479 41 H 4.904321 7.156601 6.307582 9.811077 6.943511 42 H 7.639393 10.053119 9.636627 13.957829 10.632569 43 H 6.506232 8.763126 8.656877 13.628135 9.867357 44 H 3.400089 5.170471 5.022253 9.879308 6.135990 45 H 2.558892 3.943976 3.543074 8.124869 4.482540 46 H 2.770012 4.799539 4.202643 8.595154 5.103879 47 H 2.686101 4.466787 4.388919 9.434084 5.580478 48 H 3.436651 5.700045 5.408251 10.257256 6.537444 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042195 9.084499 9.045283 7.945176 6.735472 27 C 8.719930 9.630799 9.394174 8.181384 7.095193 28 C 10.100120 11.012922 10.754780 9.521510 8.457567 29 C 10.849754 11.861605 11.730240 10.552614 9.408166 30 C 10.321274 11.431537 11.461754 10.378833 9.147434 31 C 8.966266 10.098751 10.187347 9.154939 7.893504 32 H 7.840301 8.276768 8.007462 7.256923 6.763258 33 H 9.082921 10.036294 10.088879 9.190187 8.144436 34 H 5.130285 6.017334 5.859944 4.746439 3.564694 35 H 6.797621 8.066600 8.396719 7.543980 6.170923 36 H 2.929307 4.245970 5.259985 5.268295 4.272711 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285348 9.081951 8.713663 7.448288 6.462991 42 H 11.926871 12.928193 12.768838 11.570991 10.447672 43 H 11.040681 12.203098 12.317369 11.281485 10.017628 44 H 7.090741 8.244609 8.557845 7.787052 6.556663 45 H 5.413416 6.511706 6.812657 6.099662 4.913858 46 H 6.457839 7.445109 7.323664 6.167785 4.937653 47 H 6.776722 7.932026 8.084699 7.119828 5.807995 48 H 7.837831 8.941691 8.944264 7.835618 6.553104 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660991 5.655557 6.493309 7.263090 7.268255 33 H 3.139863 3.619042 4.026054 4.049332 3.616195 34 H 3.201537 3.615002 4.998083 5.879700 5.637723 35 H 2.758638 4.033985 4.985819 5.040570 4.088536 36 H 7.308527 8.324964 9.605879 10.026602 9.206682 37 H 8.337281 9.154989 10.520297 11.155502 10.503028 38 H 10.059576 10.651280 12.034955 12.853452 12.377000 39 H 8.172568 8.225654 9.514322 10.638490 10.605601 40 H 5.921355 6.165182 7.505937 8.506539 8.338121 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726116 3.969146 4.899072 4.952532 4.021215 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319203 3.651105 4.734081 5.440775 5.224093 47 H 4.011040 4.727887 5.640800 5.965559 5.414583 48 H 2.674017 3.196309 3.933213 4.245558 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516406 0.000000 33 H 3.128580 4.158445 0.000000 34 H 4.437025 4.934857 4.911498 0.000000 35 H 2.822060 7.124885 4.814852 3.506071 0.000000 36 H 7.851673 8.718817 8.589402 5.264568 5.207349 37 H 9.126909 8.298005 9.263234 5.657325 6.806058 38 H 11.029187 9.025755 10.875290 7.038951 8.934047 39 H 9.456506 7.310780 9.459483 5.028746 8.083667 40 H 7.142049 6.411463 7.557730 2.781589 5.630647 41 H 3.363022 5.301011 4.159823 3.175948 4.518455 42 H 3.383933 8.049216 4.813676 6.931872 6.047473 43 H 2.131760 8.058613 4.140120 6.556103 4.556137 44 H 2.785536 5.155751 2.705627 3.635899 2.578560 45 H 4.092606 4.583710 3.796957 2.550775 3.021591 46 H 4.245164 7.382250 6.227242 2.679913 3.059485 47 H 4.435593 8.574531 6.848997 3.916088 2.519364 48 H 3.077751 7.890660 5.746818 3.777897 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318220 0.000000 38 H 4.710400 2.458444 0.000000 39 H 6.280021 4.949500 4.293819 0.000000 40 H 4.740665 4.289742 4.949694 2.472887 0.000000 41 H 8.232531 8.831821 10.124640 7.389866 5.487384 42 H 11.088048 12.237920 13.925114 11.616280 9.525957 43 H 9.708399 11.138159 13.116476 11.561518 9.251096 44 H 6.066327 7.098729 9.049572 8.302169 6.116812 45 H 4.852510 5.510550 7.327819 6.672197 4.604558 46 H 5.807946 6.890395 8.470663 6.393375 4.055653 47 H 5.354493 6.961458 8.862518 7.537749 5.147858 48 H 6.693427 8.112302 9.930210 8.103171 5.716247 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458661 5.951102 4.496245 0.000000 45 H 4.572983 7.182439 6.060078 1.771719 0.000000 46 H 3.492034 6.395899 6.057935 4.764047 4.401446 47 H 4.896176 6.880266 5.993621 4.925800 4.822362 48 H 3.557674 5.141865 4.557519 4.424709 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5206957604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000021 -0.000003 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2217. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2868 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2217. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1334 711. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000135 -0.000000582 -0.000000554 2 9 0.000000083 -0.000000072 -0.000000172 3 9 0.000000719 0.000000824 0.000000377 4 8 0.000000205 0.000000233 0.000000064 5 7 -0.000000345 0.000000155 0.000000411 6 7 -0.000000425 0.000000246 0.000000526 7 7 -0.000000411 0.000000499 0.000000818 8 7 0.000000043 -0.000000278 -0.000000147 9 7 -0.000000363 -0.000000155 0.000000117 10 6 -0.000000498 0.000000282 0.000000684 11 6 -0.000000385 0.000000217 0.000000518 12 6 -0.000000204 -0.000000027 0.000000105 13 6 0.000000127 0.000000106 0.000000048 14 6 0.000000153 -0.000000190 -0.000000291 15 6 0.000000483 0.000000000 -0.000000396 16 6 -0.000000010 -0.000000213 -0.000000316 17 6 -0.000000138 -0.000000646 -0.000000581 18 6 -0.000000125 -0.000000388 -0.000000304 19 6 -0.000000362 -0.000000181 -0.000000010 20 6 -0.000000213 -0.000000336 -0.000000288 21 6 -0.000000382 -0.000000520 -0.000000287 22 6 -0.000000449 -0.000000486 -0.000000185 23 6 -0.000000280 -0.000000254 -0.000000069 24 6 -0.000000106 -0.000000046 -0.000000049 25 6 0.000000001 -0.000000155 -0.000000086 26 6 0.000000273 0.000000208 0.000000062 27 6 0.000000419 0.000000449 0.000000214 28 6 0.000000559 0.000000608 0.000000287 29 6 0.000000516 0.000000533 0.000000175 30 6 0.000000366 0.000000310 0.000000066 31 6 0.000000205 0.000000178 0.000000017 32 1 -0.000000573 0.000000450 0.000000870 33 1 -0.000000299 0.000000308 0.000000476 34 1 0.000000067 0.000000092 0.000000044 35 1 0.000000137 -0.000000231 -0.000000337 36 1 -0.000000320 -0.000000784 -0.000000631 37 1 -0.000000514 -0.000000700 -0.000000354 38 1 -0.000000607 -0.000000592 -0.000000219 39 1 0.000000033 0.000000100 0.000000074 40 1 0.000000125 0.000000000 -0.000000054 41 1 0.000000435 0.000000528 0.000000264 42 1 0.000000639 0.000000651 0.000000240 43 1 0.000000339 0.000000228 0.000000000 44 1 -0.000000263 -0.000000133 0.000000091 45 1 -0.000000327 -0.000000164 0.000000057 46 1 0.000000599 0.000000054 -0.000000312 47 1 0.000000586 -0.000000182 -0.000000589 48 1 0.000000623 0.000000054 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000870 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000084 RMS 0.000000026 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 80 DE= 2.82D-11 DEPred=-4.63D-11 R=-6.09D-01 Trust test=-6.09D-01 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00252 0.00291 0.00308 0.00389 0.00794 Eigenvalues --- 0.01008 0.01170 0.01413 0.01635 0.01661 Eigenvalues --- 0.01825 0.01942 0.02002 0.02123 0.02130 Eigenvalues --- 0.02177 0.02181 0.02212 0.02225 0.02233 Eigenvalues --- 0.02238 0.02247 0.02248 0.02264 0.02272 Eigenvalues --- 0.02280 0.02296 0.02304 0.02335 0.02367 Eigenvalues --- 0.02512 0.02596 0.02641 0.03230 0.03472 Eigenvalues --- 0.04358 0.04772 0.04970 0.05124 0.05477 Eigenvalues --- 0.05594 0.05691 0.05984 0.06536 0.06895 Eigenvalues --- 0.07326 0.08242 0.09159 0.09508 0.12731 Eigenvalues --- 0.15560 0.15854 0.15931 0.15997 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16010 0.16018 Eigenvalues --- 0.16032 0.16071 0.16926 0.17331 0.17582 Eigenvalues --- 0.19158 0.19777 0.21202 0.22034 0.22275 Eigenvalues --- 0.22856 0.23014 0.23459 0.23607 0.23724 Eigenvalues --- 0.24085 0.24661 0.24950 0.24996 0.25044 Eigenvalues --- 0.25160 0.25638 0.25878 0.26140 0.26943 Eigenvalues --- 0.28099 0.28911 0.29505 0.30421 0.31119 Eigenvalues --- 0.32707 0.33719 0.34315 0.34607 0.34727 Eigenvalues --- 0.34793 0.34968 0.35062 0.35158 0.35477 Eigenvalues --- 0.35533 0.35570 0.35595 0.35618 0.35673 Eigenvalues --- 0.35916 0.35965 0.36104 0.36240 0.37928 Eigenvalues --- 0.39360 0.40000 0.40613 0.42521 0.42802 Eigenvalues --- 0.43419 0.44114 0.46080 0.46109 0.46934 Eigenvalues --- 0.47182 0.47293 0.47464 0.47881 0.48224 Eigenvalues --- 0.48512 0.49178 0.50224 0.51991 0.52346 Eigenvalues --- 0.53140 0.53971 0.55720 0.59764 0.63345 Eigenvalues --- 0.66437 1.01893 1.30934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.23601816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.51915141D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 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2.09652 A59 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 -0.00000 0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 0.00000 0.00000 0.00000 0.00000 2.13567 A68 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A69 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 -0.00000 0.00000 0.00000 0.00000 2.08900 A71 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A72 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 0.00000 0.00000 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0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.484503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972946 7.928205 6.664835 2 9 0 -2.016161 10.804514 2.820271 3 9 0 2.344732 9.414235 -0.075980 4 8 0 1.087824 8.427467 4.442849 5 7 0 1.127865 11.183917 5.098874 6 7 0 2.113231 10.903748 5.981235 7 7 0 2.743709 12.571473 4.596200 8 7 0 -0.486053 7.382799 6.488524 9 7 0 3.760040 4.253320 12.002152 10 6 0 3.054928 11.759018 5.639461 11 6 0 1.526711 12.177237 4.283539 12 6 0 -0.105712 10.428690 5.104397 13 6 0 -0.056826 9.192874 4.166628 14 6 0 -1.345886 8.330522 4.365780 15 6 0 -1.351017 7.105469 3.440793 16 6 0 -1.469451 7.876119 5.796969 17 6 0 -2.189796 7.236964 8.030572 18 6 0 -0.870082 7.019976 7.764924 19 6 0 2.981401 4.724908 11.288179 20 6 0 0.124260 6.439272 8.684712 21 6 0 -0.111581 6.383542 10.062087 22 6 0 0.818883 5.820937 10.917631 23 6 0 2.013442 5.307992 10.404199 24 6 0 2.263997 5.367325 9.031244 25 6 0 1.324888 5.929113 8.183003 26 6 0 0.055932 9.654896 2.717218 27 6 0 1.166443 9.314379 1.949499 28 6 0 1.262913 9.758383 0.642231 29 6 0 0.289382 10.541638 0.048762 30 6 0 -0.823597 10.889376 0.803620 31 6 0 -0.916903 10.443661 2.108419 32 1 0 3.998568 11.804285 6.164320 33 1 0 0.904308 12.576071 3.495506 34 1 0 0.953505 8.014717 5.316066 35 1 0 -2.208348 8.957930 4.130498 36 1 0 -2.739659 7.013065 8.931716 37 1 0 -1.023499 6.799304 10.475487 38 1 0 0.630545 5.783540 11.984230 39 1 0 3.191723 4.971166 8.635007 40 1 0 1.514459 5.971051 7.117712 41 1 0 1.950167 8.707154 2.381132 42 1 0 0.405459 10.868384 -0.977349 43 1 0 -1.620077 11.499988 0.395492 44 1 0 -0.926498 11.086839 4.818668 45 1 0 -0.258430 10.105044 6.133488 46 1 0 -0.459438 6.501162 3.614691 47 1 0 -2.233426 6.489520 3.626986 48 1 0 -1.363288 7.411822 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895841 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655785 4.232946 4.793052 0.000000 5 N 5.465212 3.901394 5.602825 2.833723 0.000000 6 N 5.932146 5.201290 6.241962 3.090316 1.352036 7 N 7.649793 5.378888 5.653016 4.465227 2.188366 8 N 2.552095 5.244563 7.431876 2.784458 4.357104 9 N 9.344776 12.672394 13.210579 9.039209 10.129993 10 C 7.215385 5.880039 6.218412 4.049767 2.082438 11 C 6.631120 4.071543 5.225776 3.778726 1.345561 12 C 4.111985 3.001381 5.819802 2.422203 1.446413 13 C 4.042794 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993076 5.875741 2.436859 3.846912 15 C 3.701620 3.809251 5.599701 2.949532 5.052506 16 C 1.736779 4.211309 7.169750 2.945723 4.263205 17 C 1.719412 6.317025 9.540369 5.003184 5.931287 18 C 2.541085 6.331336 8.806093 4.104949 5.332730 19 C 8.190889 11.560393 12.310127 8.009564 9.135747 20 C 3.986164 7.617638 9.514758 4.782758 6.031344 21 C 4.702628 8.695764 10.862733 6.098527 7.015219 22 C 6.074934 9.921732 11.666169 6.984922 7.919278 23 C 6.761096 10.196343 11.260778 6.791582 7.966003 24 C 6.291548 9.298331 9.966219 5.639257 7.112459 25 C 4.977206 7.980667 9.022026 4.504079 6.096198 26 C 5.266806 2.371879 3.619182 2.355671 3.026422 27 C 6.425761 3.620458 2.345400 2.647563 3.662679 28 C 7.587082 4.073153 1.343353 4.030718 4.681031 29 C 7.825933 3.614677 2.347564 4.941176 5.159380 30 C 6.909564 2.344417 3.603893 4.791504 4.726961 31 C 5.596048 1.358424 4.058273 3.678795 3.697550 32 H 7.992279 6.954076 6.883956 4.778995 3.124255 33 H 6.832306 3.481881 4.982723 4.259349 2.135149 34 H 4.152551 4.778166 5.741804 0.975147 3.181415 35 H 2.840389 2.272334 6.215561 3.353163 4.125904 36 H 2.455739 7.228298 10.618626 6.066307 6.858894 37 H 4.426718 8.696518 11.380523 6.595553 7.263688 38 H 6.773529 10.779303 12.710981 8.004491 8.764675 39 H 7.115392 9.744802 9.815271 5.826371 7.440566 40 H 4.916539 7.368557 8.018358 3.656622 5.603492 41 H 6.572208 4.508162 2.587091 2.252230 3.767845 42 H 8.857836 4.504470 2.586076 5.983498 6.127146 43 H 7.341155 2.553453 4.504704 5.757969 5.456454 44 H 4.192046 2.293614 6.120141 3.357229 2.075655 45 H 3.519880 3.815270 6.768394 2.735859 2.038677 46 H 4.202089 4.644710 5.474524 2.605862 5.162414 47 H 3.441690 4.395129 6.574606 3.930899 5.958363 48 H 4.593704 3.481199 4.884394 3.352520 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405757 6.398014 0.000000 9 N 9.120943 11.183592 7.630402 0.000000 10 C 1.317228 1.358431 5.693044 9.864914 0.000000 11 C 2.201806 1.316914 5.647992 11.285087 2.085397 12 C 2.432742 3.601248 3.367182 10.032859 3.470694 13 C 3.305909 4.409360 2.975199 10.018138 4.293873 14 C 4.603985 5.896062 2.478615 10.050285 5.722238 15 C 5.734263 6.926683 3.180210 10.370850 6.775102 16 C 4.694263 6.421754 1.299494 8.886875 5.964204 17 C 6.013413 8.036876 2.302590 7.750879 7.326221 18 C 5.212042 7.342984 1.381418 6.859046 6.510131 19 C 8.191180 10.315408 6.490324 1.156906 9.021758 20 C 5.585368 7.821850 2.466975 5.385415 6.794267 21 C 6.483471 8.736080 3.729490 4.826090 7.647361 22 C 7.202660 9.446438 4.874348 3.504855 8.253471 23 C 7.133376 9.328681 5.087712 2.591600 8.087222 24 C 6.322757 8.473458 4.253274 3.507912 7.278977 25 C 5.496932 7.681091 2.874713 4.829508 6.591695 26 C 4.055357 4.388752 4.436093 11.362545 4.686237 27 C 4.435921 4.483465 5.202354 11.549757 4.812323 28 C 5.526288 5.073470 6.548390 12.868145 5.673285 29 C 6.217055 5.551859 7.214575 13.945319 6.355012 30 C 5.952551 5.471635 6.687910 13.800510 6.259760 31 C 4.938835 4.910878 5.360953 12.572989 5.474839 32 H 2.097375 2.149941 6.306067 9.547474 1.080732 33 H 3.230636 2.143583 6.153156 12.238726 3.144724 34 H 3.183381 4.948440 1.961200 8.168751 4.305851 35 H 5.087974 6.147962 3.317773 10.941569 6.150214 36 H 6.884279 8.930841 3.344343 7.699991 8.181702 37 H 6.847177 9.059570 4.065119 5.629830 8.038624 38 H 8.028128 10.253023 5.831570 3.483623 9.046550 39 H 6.587957 8.618430 4.893813 3.489406 7.420711 40 H 5.097215 7.171795 2.528035 5.643668 6.169184 41 H 4.220469 4.524290 4.955780 10.755292 4.599031 42 H 7.165168 6.279520 8.287542 14.949239 7.182973 43 H 6.744895 6.151151 7.440584 14.702871 7.030077 44 H 3.259606 3.965356 4.086847 10.966451 4.120349 45 H 2.507166 4.178440 2.754720 9.210428 3.736045 46 H 5.621558 6.933410 3.006145 9.654340 6.640445 47 H 6.627316 7.918421 3.469821 10.538767 7.732034 48 H 6.095220 6.952797 4.188049 11.338041 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380485 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891890 3.919459 2.561060 1.535051 0.000000 16 C 5.455921 2.975745 2.527324 1.506669 2.481832 17 C 7.229037 4.805520 4.827547 3.916472 4.667645 18 C 6.667983 4.391127 4.281426 3.673976 4.351634 19 C 10.330455 8.961169 8.939241 8.924431 9.274609 20 C 7.366236 5.365352 5.294166 4.938757 5.488072 21 C 8.345209 6.398589 6.530833 6.145091 6.774873 22 C 9.214920 7.475290 7.596899 7.342411 7.890602 23 C 9.213355 7.668133 7.634501 7.542100 7.939743 24 C 8.334218 6.830305 6.609503 6.601390 6.880597 25 C 7.367876 5.636544 5.356542 5.241278 5.570712 26 C 3.313421 2.514659 1.525440 2.537089 3.000440 27 C 3.711265 3.579588 2.535115 3.621904 3.666176 28 C 4.379448 4.715227 3.805638 4.765442 4.658597 29 C 4.705263 5.072307 4.346934 5.118572 5.099415 30 C 4.392308 4.384549 3.843940 4.416956 4.642284 31 C 3.702389 3.103890 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220772 6.623063 7.623289 33 H 1.080487 2.867040 3.580531 4.883179 5.917514 34 H 4.326806 2.644619 1.931329 2.507982 3.107121 35 H 4.933358 2.744575 2.164613 1.092171 2.154604 36 H 8.153290 5.766502 5.886869 4.952379 5.664547 37 H 8.588710 6.547013 6.816549 6.306907 7.048966 38 H 10.049036 8.333763 8.556339 8.272495 8.869295 39 H 8.581084 7.288543 6.952863 7.078239 7.222991 40 H 6.822714 5.152566 4.643057 4.617554 4.797665 41 H 3.979943 3.821845 2.729825 3.865831 3.819174 42 H 5.535996 6.119008 5.429691 6.169035 6.063392 43 H 5.047559 5.061103 4.689136 5.087621 5.353321 44 H 2.737437 1.090178 2.183709 2.824584 4.234390 45 H 3.301972 1.089541 2.177438 2.730619 4.176338 46 H 6.050617 4.215426 2.777057 2.167137 1.091028 47 H 6.849803 4.714548 3.512396 2.173207 1.092111 48 H 5.885031 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718350 3.028920 2.501465 3.717648 1.398531 22 C 5.973394 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932866 3.762616 2.453798 2.418188 25 C 4.158404 3.753227 2.486497 3.719713 1.397670 26 C 3.869846 6.254712 5.768851 10.311378 6.779077 27 C 4.880528 7.249789 6.575020 10.562587 7.396991 28 C 6.130257 8.536178 7.923465 11.900641 8.774652 29 C 6.575740 8.987574 8.560701 12.938539 9.562232 30 C 5.867740 8.211909 7.964557 12.743808 9.100190 31 C 4.528022 6.853835 6.612099 11.496473 7.769606 32 H 6.742750 7.914492 7.011084 8.798076 7.081385 33 H 5.746392 7.658092 7.228180 11.255258 8.074444 34 H 2.474105 4.225374 3.211213 7.113462 3.810177 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596902 2.931260 37 H 4.821508 2.743976 2.723855 4.582882 2.157279 38 H 6.860836 5.069337 4.645772 2.670527 3.401931 39 H 6.182213 5.870258 4.631731 2.672863 3.401049 40 H 3.778540 4.019621 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307582 9.811076 6.943511 42 H 7.639393 10.053119 9.636627 13.957827 10.632569 43 H 6.506233 8.763128 8.656877 13.628130 9.867356 44 H 3.400087 5.170473 5.022248 9.879291 6.135981 45 H 2.558892 3.943981 3.543070 8.124851 4.482530 46 H 2.770012 4.799536 4.202645 8.595165 5.103885 47 H 2.686100 4.466782 4.388920 9.434095 5.580483 48 H 3.436651 5.700042 5.408252 10.257264 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042196 9.084499 9.045280 7.945171 6.735467 27 C 8.719933 9.630801 9.394173 8.181379 7.095189 28 C 10.100122 11.012924 10.754779 9.521507 8.457564 29 C 10.849755 11.861606 11.730238 10.552611 9.408163 30 C 10.321275 11.431537 11.461751 10.378828 9.147431 31 C 8.966266 10.098750 10.187344 9.154934 7.893500 32 H 7.840304 8.276764 8.007442 7.256890 6.763231 33 H 9.082920 10.036288 10.088865 9.190167 8.144420 34 H 5.130288 6.017336 5.859942 4.746433 3.564688 35 H 6.797621 8.066600 8.396718 7.543979 6.170922 36 H 2.929306 4.245969 5.259986 5.268296 4.272712 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285351 9.081953 8.713662 7.448284 6.462987 42 H 11.926872 12.928194 12.768837 11.570987 10.447670 43 H 11.040681 12.203096 12.317365 11.281480 10.017624 44 H 7.090735 8.244600 8.557830 7.787033 6.556647 45 H 5.413412 6.511697 6.812641 6.099640 4.913838 46 H 6.457844 7.445115 7.323674 6.167798 4.937664 47 H 6.776723 7.932030 8.084708 7.119841 5.808007 48 H 7.837834 8.941696 8.944272 7.835627 6.553112 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660986 5.655553 6.493303 7.263084 7.268249 33 H 3.139863 3.619045 4.026057 4.049332 3.616192 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033984 4.985818 5.040570 4.088537 36 H 7.308528 8.324964 9.605879 10.026603 9.206683 37 H 8.337285 9.154994 10.520302 11.155506 10.503031 38 H 10.059577 10.651284 12.034958 12.853454 12.377000 39 H 8.172560 8.225647 9.514317 10.638484 10.605594 40 H 5.921348 6.165175 7.505932 8.506534 8.338116 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899075 4.952536 4.021218 45 H 3.460110 4.490120 5.708639 6.124916 5.416834 46 H 3.319202 3.651101 4.734078 5.440774 5.224093 47 H 4.011040 4.727885 5.640799 5.965559 5.414586 48 H 2.674018 3.196307 3.933212 4.245559 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516401 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934853 4.911498 0.000000 35 H 2.822061 7.124884 4.814851 3.506071 0.000000 36 H 7.851675 8.718829 8.589407 5.264570 5.207349 37 H 9.126912 8.298021 9.263240 5.657332 6.806057 38 H 11.029187 9.025758 10.875287 7.038954 8.934046 39 H 9.456498 7.310733 9.459457 5.028737 8.083666 40 H 7.142042 6.411425 7.557708 2.781577 5.630646 41 H 3.363022 5.301008 4.159828 3.175947 4.518453 42 H 3.383933 8.049210 4.813676 6.931871 6.047473 43 H 2.131760 8.058607 4.140116 6.556103 4.556138 44 H 2.785538 5.155752 2.705628 3.635897 2.578560 45 H 4.092607 4.583710 3.796958 2.550771 3.021593 46 H 4.245165 7.382245 6.227241 2.679913 3.059485 47 H 4.435595 8.574528 6.848997 3.916088 2.519365 48 H 3.077753 7.890656 5.746818 3.777898 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318217 0.000000 38 H 4.710399 2.458443 0.000000 39 H 6.280023 4.949500 4.293819 0.000000 40 H 4.740667 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831827 10.124644 7.389860 5.487376 42 H 11.088049 12.237924 13.925116 11.616275 9.525952 43 H 9.708402 11.138161 13.116476 11.561511 9.251092 44 H 6.066329 7.098729 9.049565 8.302146 6.116793 45 H 4.852516 5.510554 7.327814 6.672170 4.604533 46 H 5.807943 6.890397 8.470669 6.393390 4.055667 47 H 5.354486 6.961455 8.862520 7.537765 5.147875 48 H 6.693423 8.112303 9.930213 8.103183 5.716258 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951105 4.496247 0.000000 45 H 4.572983 7.182440 6.060079 1.771719 0.000000 46 H 3.492029 6.395898 6.057936 4.764046 4.401444 47 H 4.896172 6.880266 5.993625 4.925800 4.822362 48 H 3.557671 5.141866 4.557522 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210214665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000005 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3248 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3632 727. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000023 -0.000000596 -0.000000562 2 9 0.000000024 -0.000000076 -0.000000090 3 9 0.000000662 0.000000861 0.000000433 4 8 0.000000136 0.000000224 0.000000098 5 7 -0.000000512 0.000000126 0.000000273 6 7 -0.000000268 0.000000081 0.000000549 7 7 -0.000000601 0.000000212 0.000000749 8 7 0.000000057 -0.000000206 -0.000000367 9 7 -0.000000384 -0.000000181 0.000000091 10 6 -0.000000434 0.000000618 0.000000767 11 6 -0.000000120 0.000000533 0.000000515 12 6 -0.000000281 -0.000000084 0.000000128 13 6 0.000000191 0.000000061 0.000000047 14 6 0.000000133 -0.000000192 -0.000000248 15 6 0.000000527 -0.000000041 -0.000000395 16 6 -0.000000086 -0.000000263 -0.000000385 17 6 -0.000000317 -0.000000544 -0.000000461 18 6 -0.000000178 -0.000000433 -0.000000324 19 6 -0.000000379 -0.000000140 -0.000000017 20 6 -0.000000174 -0.000000353 -0.000000185 21 6 -0.000000375 -0.000000515 -0.000000190 22 6 -0.000000382 -0.000000475 -0.000000221 23 6 -0.000000287 -0.000000272 -0.000000012 24 6 -0.000000075 -0.000000121 0.000000059 25 6 0.000000004 -0.000000152 -0.000000148 26 6 0.000000225 0.000000226 0.000000090 27 6 0.000000418 0.000000492 0.000000178 28 6 0.000000596 0.000000612 0.000000201 29 6 0.000000508 0.000000512 0.000000237 30 6 0.000000384 0.000000281 0.000000019 31 6 0.000000280 0.000000142 -0.000000031 32 1 -0.000000608 0.000000445 0.000000890 33 1 -0.000000283 0.000000223 0.000000522 34 1 0.000000113 0.000000123 0.000000052 35 1 0.000000145 -0.000000239 -0.000000345 36 1 -0.000000299 -0.000000789 -0.000000609 37 1 -0.000000509 -0.000000676 -0.000000397 38 1 -0.000000586 -0.000000598 -0.000000254 39 1 0.000000017 0.000000080 0.000000074 40 1 0.000000099 0.000000002 -0.000000112 41 1 0.000000454 0.000000544 0.000000283 42 1 0.000000642 0.000000642 0.000000254 43 1 0.000000339 0.000000212 0.000000002 44 1 -0.000000256 -0.000000099 0.000000034 45 1 -0.000000338 -0.000000157 0.000000090 46 1 0.000000559 0.000000069 -0.000000329 47 1 0.000000568 -0.000000188 -0.000000594 48 1 0.000000626 0.000000067 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000890 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000047 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 81 DE= -4.00D-11 DEPred=-2.48D-12 R= 1.61D+01 Trust test= 1.61D+01 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00239 0.00295 0.00312 0.00422 0.00795 Eigenvalues --- 0.01010 0.01179 0.01419 0.01631 0.01667 Eigenvalues --- 0.01825 0.01942 0.02001 0.02124 0.02130 Eigenvalues --- 0.02177 0.02182 0.02213 0.02225 0.02233 Eigenvalues --- 0.02238 0.02248 0.02248 0.02264 0.02274 Eigenvalues --- 0.02281 0.02296 0.02304 0.02333 0.02368 Eigenvalues --- 0.02512 0.02597 0.02649 0.03230 0.03468 Eigenvalues --- 0.04350 0.04775 0.04984 0.05123 0.05476 Eigenvalues --- 0.05592 0.05693 0.05984 0.06534 0.06863 Eigenvalues --- 0.07323 0.08245 0.09149 0.09508 0.12738 Eigenvalues --- 0.15567 0.15849 0.15932 0.15996 0.16001 Eigenvalues --- 0.16001 0.16002 0.16004 0.16010 0.16017 Eigenvalues --- 0.16034 0.16074 0.16939 0.17276 0.17578 Eigenvalues --- 0.19188 0.19790 0.21204 0.22034 0.22287 Eigenvalues --- 0.22801 0.23022 0.23418 0.23602 0.23715 Eigenvalues --- 0.24081 0.24661 0.24949 0.24996 0.25040 Eigenvalues --- 0.25153 0.25623 0.25877 0.26113 0.26905 Eigenvalues --- 0.28081 0.28913 0.29509 0.30428 0.31123 Eigenvalues --- 0.32710 0.33767 0.34325 0.34606 0.34727 Eigenvalues --- 0.34778 0.34971 0.35063 0.35136 0.35476 Eigenvalues --- 0.35533 0.35569 0.35594 0.35621 0.35671 Eigenvalues --- 0.35915 0.35966 0.36103 0.36239 0.37891 Eigenvalues --- 0.39396 0.39978 0.40616 0.42531 0.42800 Eigenvalues --- 0.43427 0.44125 0.46034 0.46104 0.46938 Eigenvalues --- 0.47174 0.47296 0.47472 0.47900 0.48235 Eigenvalues --- 0.48501 0.49126 0.50206 0.52001 0.52331 Eigenvalues --- 0.53154 0.53969 0.55710 0.59754 0.63323 Eigenvalues --- 0.66414 1.01901 1.30884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.54451300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39349715D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 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0.00000 0.01280 D103 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00027 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.367940D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972931 7.928242 6.664849 2 9 0 -2.016167 10.804495 2.820261 3 9 0 2.344748 9.414245 -0.075971 4 8 0 1.087832 8.427479 4.442857 5 7 0 1.127852 11.183935 5.098867 6 7 0 2.113221 10.903778 5.981228 7 7 0 2.743677 12.571514 4.596196 8 7 0 -0.486049 7.382793 6.488525 9 7 0 3.760021 4.253260 12.002140 10 6 0 3.054906 11.759063 5.639458 11 6 0 1.526685 12.177262 4.283534 12 6 0 -0.105719 10.428697 5.104392 13 6 0 -0.056822 9.192878 4.166629 14 6 0 -1.345878 8.330518 4.365782 15 6 0 -1.350997 7.105460 3.440802 16 6 0 -1.469444 7.876124 5.796973 17 6 0 -2.189784 7.236998 8.030586 18 6 0 -0.870075 7.019986 7.764930 19 6 0 2.981388 4.724862 11.288170 20 6 0 0.124262 6.439268 8.684714 21 6 0 -0.111562 6.383567 10.062093 22 6 0 0.818897 5.820948 10.917634 23 6 0 2.013434 5.307960 10.404193 24 6 0 2.263973 5.367265 9.031235 25 6 0 1.324869 5.929067 8.182997 26 6 0 0.055937 9.654894 2.717218 27 6 0 1.166453 9.314385 1.949504 28 6 0 1.262924 9.758385 0.642235 29 6 0 0.289387 10.541628 0.048760 30 6 0 -0.823598 10.889359 0.803613 31 6 0 -0.916903 10.443648 2.108413 32 1 0 3.998545 11.804342 6.164317 33 1 0 0.904277 12.576088 3.495500 34 1 0 0.953512 8.014726 5.316072 35 1 0 -2.208342 8.957919 4.130492 36 1 0 -2.739644 7.013113 8.931735 37 1 0 -1.023463 6.799363 10.475498 38 1 0 0.630572 5.783573 11.984236 39 1 0 3.191682 4.971072 8.634992 40 1 0 1.514426 5.970984 7.117703 41 1 0 1.950182 8.707169 2.381141 42 1 0 0.405465 10.868371 -0.977353 43 1 0 -1.620082 11.499962 0.395480 44 1 0 -0.926509 11.086838 4.818659 45 1 0 -0.258435 10.105055 6.133486 46 1 0 -0.459416 6.501158 3.614708 47 1 0 -2.233404 6.489508 3.626993 48 1 0 -1.363262 7.411808 2.393488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895823 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655779 4.232945 4.793053 0.000000 5 N 5.465185 3.901393 5.602819 2.833725 0.000000 6 N 5.932124 5.201289 6.241953 3.090318 1.352036 7 N 7.649765 5.378886 5.653020 4.465239 2.188366 8 N 2.552095 5.244565 7.431878 2.784461 4.357120 9 N 9.344775 12.672408 13.210584 9.039217 10.130042 10 C 7.215361 5.880038 6.218410 4.049776 2.082438 11 C 6.631091 4.071542 5.225780 3.778737 1.345561 12 C 4.111959 3.001381 5.819800 2.422203 1.446413 13 C 4.042783 2.872116 4.880184 1.404410 2.497364 14 C 2.845143 2.993072 5.875743 2.436859 3.846913 15 C 3.701638 3.809249 5.599706 2.949531 5.052507 16 C 1.736778 4.211303 7.169752 2.945722 4.263204 17 C 1.719412 6.317014 9.540370 5.003180 5.931272 18 C 2.541084 6.331333 8.806094 4.104948 5.332736 19 C 8.190888 11.560405 12.310131 8.009571 9.135792 20 C 3.986164 7.617640 9.514759 4.782760 6.031364 21 C 4.702629 8.695760 10.862726 6.098519 7.015218 22 C 6.074934 9.921732 11.666163 6.984917 7.919288 23 C 6.761095 10.196352 11.260781 6.791588 7.966042 24 C 6.291546 9.298347 9.966232 5.639275 7.112520 25 C 4.977204 7.980680 9.022038 4.504098 6.096254 26 C 5.266798 2.371879 3.619181 2.355671 3.026420 27 C 6.425759 3.620458 2.345400 2.647564 3.662676 28 C 7.587079 4.073153 1.343352 4.030719 4.681026 29 C 7.825927 3.614677 2.347564 4.941177 5.159376 30 C 6.909554 2.344417 3.603893 4.791504 4.726959 31 C 5.596036 1.358424 4.058273 3.678794 3.697548 32 H 7.992256 6.954075 6.883953 4.779004 3.124255 33 H 6.832275 3.481879 4.982731 4.259358 2.135149 34 H 4.152545 4.778166 5.741805 0.975147 3.181424 35 H 2.840386 2.272329 6.215561 3.353162 4.125904 36 H 2.455739 7.228285 10.618627 6.066302 6.858874 37 H 4.426719 8.696505 11.380508 6.595535 7.263662 38 H 6.773531 10.779301 12.710971 8.004481 8.764674 39 H 7.115390 9.744824 9.815292 5.826399 7.440647 40 H 4.916535 7.368576 8.018380 3.656658 5.603569 41 H 6.572208 4.508162 2.587091 2.252231 3.767841 42 H 8.857830 4.504470 2.586076 5.983499 6.127142 43 H 7.341143 2.553453 4.504704 5.757970 5.456451 44 H 4.192015 2.293614 6.120138 3.357229 2.075654 45 H 3.519851 3.815271 6.768392 2.735858 2.038678 46 H 4.202105 4.644710 5.474534 2.605863 5.162417 47 H 3.441719 4.395124 6.574610 3.930899 5.958363 48 H 4.593720 3.481199 4.884396 3.352516 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405779 6.398035 0.000000 9 N 9.121004 11.183662 7.630402 0.000000 10 C 1.317228 1.358431 5.693067 9.864988 0.000000 11 C 2.201806 1.316914 5.648009 11.285144 2.085396 12 C 2.432743 3.601248 3.367195 10.032890 3.470694 13 C 3.305909 4.409365 2.975204 10.018150 4.293877 14 C 4.603987 5.896066 2.478614 10.050283 5.722243 15 C 5.734264 6.926690 3.180199 10.370827 6.775107 16 C 4.694265 6.421755 1.299494 8.886875 5.964207 17 C 6.013401 8.036861 2.302590 7.750878 7.326209 18 C 5.212052 7.342993 1.381418 6.859046 6.510143 19 C 8.191236 10.315472 6.490324 1.156906 9.021826 20 C 5.585395 7.821876 2.466975 5.385414 6.794297 21 C 6.483473 8.736080 3.729488 4.826090 7.647364 22 C 7.202676 9.446454 4.874346 3.504855 8.253489 23 C 7.133425 9.328735 5.087712 2.591600 8.087280 24 C 6.322835 8.473540 4.253275 3.507912 7.279066 25 C 5.497002 7.681162 2.874714 4.829508 6.591773 26 C 4.055353 4.388756 4.436096 11.362555 4.686238 27 C 4.435915 4.483470 5.202357 11.549765 4.812324 28 C 5.526281 5.073474 6.548393 12.868152 5.673284 29 C 6.217049 5.551861 7.214576 13.945328 6.355009 30 C 5.952547 5.471635 6.687912 13.800521 6.259758 31 C 4.938832 4.910878 5.360955 12.573001 5.474838 32 H 2.097375 2.149941 6.306091 9.547560 1.080732 33 H 3.230636 2.143583 6.153171 12.238776 3.144724 34 H 3.183391 4.948457 1.961203 8.168759 4.305867 35 H 5.087976 6.147963 3.317775 10.941572 6.150216 36 H 6.884262 8.930819 3.344343 7.699989 8.181683 37 H 6.847151 9.059540 4.065115 5.629830 8.038594 38 H 8.028129 10.253023 5.831568 3.483623 9.046551 39 H 6.588060 8.618543 4.893815 3.489405 7.420832 40 H 5.097311 7.171892 2.528037 5.643669 6.169290 41 H 4.220462 4.524297 4.955783 10.755298 4.599032 42 H 7.165161 6.279521 8.287543 14.949246 7.182970 43 H 6.744892 6.151149 7.440585 14.702883 7.030074 44 H 3.259607 3.965352 4.086857 10.966483 4.120347 45 H 2.507168 4.178439 2.754736 9.210461 3.736045 46 H 5.621560 6.933423 3.006129 9.654310 6.640454 47 H 6.627318 7.918427 3.469809 10.538740 7.732040 48 H 6.095217 6.952801 4.188039 11.338017 6.996796 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380490 1.552108 0.000000 14 C 4.801648 2.546742 1.563647 0.000000 15 C 5.891895 3.919458 2.561060 1.535051 0.000000 16 C 5.455921 2.975743 2.527323 1.506668 2.481833 17 C 7.229021 4.805505 4.827541 3.916472 4.667653 18 C 6.667989 4.391129 4.281426 3.673975 4.351629 19 C 10.330506 8.961198 8.939252 8.924429 9.274588 20 C 7.366257 5.365364 5.294171 4.938756 5.488061 21 C 8.345208 6.398586 6.530828 6.145089 6.774867 22 C 9.214932 7.475296 7.596898 7.342408 7.890591 23 C 9.213398 7.668158 7.634510 7.542098 7.939724 24 C 8.334285 6.830346 6.609522 6.601389 6.880572 25 C 7.367936 5.636582 5.356560 5.241277 5.570689 26 C 3.313425 2.514658 1.525440 2.537089 3.000442 27 C 3.711271 3.579586 2.535115 3.621906 3.666180 28 C 4.379452 4.715225 3.805638 4.765443 4.658601 29 C 4.705265 5.072305 4.346934 5.118572 5.099417 30 C 4.392309 4.384548 3.843940 4.416955 4.642284 31 C 3.702390 3.103890 2.557425 3.121706 3.620386 32 H 3.128339 4.456548 5.220776 6.623068 7.623295 33 H 1.080487 2.867039 3.580536 4.883180 5.917518 34 H 4.326820 2.644624 1.931329 2.507981 3.107115 35 H 4.933358 2.744575 2.164614 1.092171 2.154603 36 H 8.153268 5.766483 5.886862 4.952380 5.664558 37 H 8.588683 6.546992 6.816534 6.306903 7.048966 38 H 10.049034 8.333760 8.556333 8.272492 8.869288 39 H 8.581175 7.288597 6.952890 7.078240 7.222960 40 H 6.822796 5.152620 4.643086 4.617554 4.797633 41 H 3.979949 3.821843 2.729825 3.865834 3.819179 42 H 5.535997 6.119007 5.429690 6.169034 6.063394 43 H 5.047558 5.061103 4.689136 5.087619 5.353321 44 H 2.737434 1.090178 2.183709 2.824583 4.234389 45 H 3.301971 1.089541 2.177439 2.730621 4.176339 46 H 6.050627 4.215427 2.777059 2.167138 1.091028 47 H 6.849807 4.714548 3.512396 2.173207 1.092111 48 H 5.885034 4.246415 2.832495 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028922 2.501466 3.717648 1.398531 22 C 5.973393 4.403681 3.772249 2.452564 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793821 24 C 5.540147 4.932864 3.762615 2.453797 2.418187 25 C 4.158405 3.753225 2.486497 3.719712 1.397670 26 C 3.869845 6.254707 5.768850 10.311387 6.779080 27 C 4.880529 7.249788 6.575020 10.562594 7.396993 28 C 6.130258 8.536177 7.923465 11.900647 8.774654 29 C 6.575739 8.987570 8.560700 12.938546 9.562234 30 C 5.867738 8.211903 7.964555 12.743817 9.100192 31 C 4.528019 6.853828 6.612098 11.496483 7.769608 32 H 6.742755 7.914480 7.011097 8.798154 7.081418 33 H 5.746389 7.658074 7.228183 11.255303 8.074461 34 H 2.474104 4.225370 3.211212 7.113469 3.810179 35 H 2.119766 4.262939 4.330783 9.802266 5.703120 36 H 3.490692 1.079139 2.203808 6.596900 2.931259 37 H 4.821505 2.743980 2.723854 4.582883 2.157278 38 H 6.860836 5.069339 4.645773 2.670527 3.401931 39 H 6.182214 5.870255 4.631730 2.672863 3.401049 40 H 3.778540 4.019617 2.684242 4.593211 2.146478 41 H 4.904323 7.156601 6.307584 9.811081 6.943514 42 H 7.639392 10.053116 9.636627 13.957834 10.632571 43 H 6.506230 8.763120 8.656876 13.628140 9.867359 44 H 3.400083 5.170455 5.022249 9.879320 6.135993 45 H 2.558890 3.943964 3.543073 8.124882 4.482546 46 H 2.770012 4.799543 4.202638 8.595136 5.103868 47 H 2.686103 4.466797 4.388917 9.434069 5.580471 48 H 3.436651 5.700050 5.408248 10.257242 6.537437 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042190 9.084496 9.045287 7.945187 6.735482 27 C 8.719926 9.630797 9.394178 8.181394 7.095203 28 C 10.100116 11.012920 10.754784 9.521521 8.457577 29 C 10.849750 11.861603 11.730244 10.552624 9.408175 30 C 10.321270 11.431535 11.461759 10.378843 9.147443 31 C 8.966262 10.098749 10.187352 9.154949 7.893514 32 H 7.840308 8.276786 8.007508 7.256991 6.763317 33 H 9.082917 10.036298 10.088902 9.190226 8.144471 34 H 5.130280 6.017331 5.859948 4.746450 3.564707 35 H 6.797622 8.066601 8.396721 7.543983 6.170926 36 H 2.929309 4.245971 5.259984 5.268292 4.272708 37 H 1.084137 2.132385 3.384096 3.865751 3.395237 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285344 9.081948 8.713666 7.448299 6.463002 42 H 11.926867 12.928191 12.768842 11.571000 10.447681 43 H 11.040677 12.203096 12.317373 11.281495 10.017636 44 H 7.090733 8.244606 8.557855 7.787072 6.556682 45 H 5.413410 6.511705 6.812669 6.099685 4.913881 46 H 6.457832 7.445099 7.323648 6.167765 4.937634 47 H 6.776721 7.932021 8.084685 7.119808 5.807976 48 H 7.837827 8.941684 8.944252 7.835603 6.553090 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660987 5.655553 6.493301 7.263081 7.268246 33 H 3.139869 3.619053 4.026065 4.049337 3.616195 34 H 3.201537 3.615002 4.998084 5.879700 5.637723 35 H 2.758637 4.033983 4.985817 5.040568 4.088533 36 H 7.308523 8.324962 9.605877 10.026599 9.206676 37 H 8.337270 9.154979 10.520287 11.155492 10.503018 38 H 10.059571 10.651275 12.034949 12.853446 12.376995 39 H 8.172584 8.225671 9.514338 10.638505 10.605616 40 H 5.921373 6.165200 7.505954 8.506554 8.338135 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726117 3.969147 4.899073 4.952534 4.021217 45 H 3.460110 4.490119 5.708638 6.124916 5.416834 46 H 3.319207 3.651110 4.734087 5.440781 5.224098 47 H 4.011040 4.727888 5.640801 5.965559 5.414583 48 H 2.674017 3.196308 3.933213 4.245559 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516400 0.000000 33 H 3.128579 4.158446 0.000000 34 H 4.437025 4.934869 4.911510 0.000000 35 H 2.822057 7.124887 4.814848 3.506071 0.000000 36 H 7.851667 8.718811 8.589383 5.264565 5.207349 37 H 9.126899 8.297991 9.263213 5.657315 6.806057 38 H 11.029182 9.025761 10.875284 7.038945 8.934047 39 H 9.456521 7.310871 9.459538 5.028763 8.083670 40 H 7.142063 6.411540 7.557779 2.781614 5.630649 41 H 3.363022 5.301008 4.159837 3.175948 4.518454 42 H 3.383933 8.049206 4.813681 6.931872 6.047470 43 H 2.131760 8.058604 4.140116 6.556103 4.556134 44 H 2.785537 5.155750 2.705622 3.635900 2.578559 45 H 4.092607 4.583711 3.796955 2.550776 3.021596 46 H 4.245168 7.382255 6.227250 2.679905 3.059485 47 H 4.435592 8.574535 6.848999 3.916083 2.519363 48 H 3.077753 7.890658 5.746821 3.777889 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318227 0.000000 38 H 4.710402 2.458444 0.000000 39 H 6.280017 4.949500 4.293819 0.000000 40 H 4.740660 4.289741 4.949694 2.472888 0.000000 41 H 8.232531 8.831812 10.124634 7.389884 5.487404 42 H 11.088045 12.237911 13.925108 11.616295 9.525971 43 H 9.708393 11.138149 13.116472 11.561533 9.251109 44 H 6.066308 7.098709 9.049565 8.302197 6.116840 45 H 4.852495 5.510530 7.327812 6.672228 4.604592 46 H 5.807952 6.890393 8.470655 6.393350 4.055627 47 H 5.354506 6.961465 8.862518 7.537722 5.147830 48 H 6.693434 8.112302 9.930205 8.103152 5.716229 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458662 5.951103 4.496246 0.000000 45 H 4.572982 7.182439 6.060079 1.771719 0.000000 46 H 3.492039 6.395904 6.057939 4.764046 4.401444 47 H 4.896177 6.880266 5.993621 4.925798 4.822364 48 H 3.557671 5.141867 4.557522 4.424709 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724173 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5203391738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1334 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3632 727. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000467 -0.000000634 -0.000000565 2 9 0.000000105 -0.000000024 -0.000000199 3 9 0.000000799 0.000000770 0.000000305 4 8 0.000000290 0.000000145 0.000000166 5 7 -0.000000083 0.000000320 0.000000602 6 7 -0.000000663 0.000000476 0.000000381 7 7 -0.000000073 0.000000766 0.000000656 8 7 -0.000000139 -0.000000072 -0.000000038 9 7 -0.000000378 -0.000000062 0.000000085 10 6 -0.000000509 -0.000000076 0.000000823 11 6 -0.000000950 -0.000000271 0.000000610 12 6 -0.000000031 0.000000125 0.000000074 13 6 -0.000000132 0.000000108 0.000000062 14 6 0.000000265 0.000000044 -0.000000344 15 6 0.000000379 -0.000000068 -0.000000388 16 6 0.000000415 -0.000000480 -0.000000113 17 6 -0.000000042 -0.000000765 -0.000000591 18 6 0.000000019 -0.000000344 -0.000000505 19 6 -0.000000200 -0.000000374 0.000000158 20 6 -0.000000263 -0.000000341 -0.000000311 21 6 -0.000000460 -0.000000579 -0.000000369 22 6 -0.000000741 -0.000000413 -0.000000117 23 6 -0.000000215 -0.000000233 -0.000000097 24 6 -0.000000077 0.000000067 -0.000000308 25 6 -0.000000040 -0.000000051 -0.000000132 26 6 0.000000346 0.000000198 0.000000049 27 6 0.000000414 0.000000389 0.000000258 28 6 0.000000436 0.000000640 0.000000383 29 6 0.000000566 0.000000536 0.000000112 30 6 0.000000350 0.000000336 0.000000134 31 6 0.000000202 0.000000166 -0.000000033 32 1 -0.000000481 0.000000475 0.000000869 33 1 -0.000000241 0.000000403 0.000000462 34 1 0.000000105 0.000000108 -0.000000054 35 1 0.000000109 -0.000000235 -0.000000302 36 1 -0.000000348 -0.000000790 -0.000000638 37 1 -0.000000510 -0.000000807 -0.000000337 38 1 -0.000000647 -0.000000665 -0.000000154 39 1 0.000000129 0.000000169 0.000000078 40 1 0.000000183 0.000000043 0.000000051 41 1 0.000000403 0.000000520 0.000000245 42 1 0.000000634 0.000000661 0.000000240 43 1 0.000000337 0.000000259 0.000000014 44 1 -0.000000279 -0.000000190 0.000000143 45 1 -0.000000346 -0.000000165 -0.000000055 46 1 0.000000610 0.000000071 -0.000000299 47 1 0.000000605 -0.000000183 -0.000000598 48 1 0.000000617 0.000000027 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000950 RMS 0.000000395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000917 RMS 0.000000178 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 82 DE= 4.46D-11 DEPred=-1.37D-11 R=-3.26D+00 Trust test=-3.26D+00 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00014 0.00287 0.00332 0.00620 0.00799 Eigenvalues --- 0.01045 0.01257 0.01462 0.01643 0.01711 Eigenvalues --- 0.01831 0.01953 0.02013 0.02124 0.02140 Eigenvalues --- 0.02178 0.02181 0.02212 0.02231 0.02232 Eigenvalues --- 0.02239 0.02248 0.02257 0.02264 0.02277 Eigenvalues --- 0.02293 0.02303 0.02323 0.02334 0.02377 Eigenvalues --- 0.02512 0.02597 0.02772 0.03231 0.03514 Eigenvalues --- 0.04384 0.04762 0.05129 0.05444 0.05503 Eigenvalues --- 0.05648 0.05860 0.06070 0.06606 0.06978 Eigenvalues --- 0.07998 0.08358 0.09136 0.09541 0.12767 Eigenvalues --- 0.15689 0.15866 0.15928 0.15996 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16010 0.16023 Eigenvalues --- 0.16034 0.16069 0.16902 0.17572 0.18086 Eigenvalues --- 0.19175 0.20063 0.21332 0.22036 0.22307 Eigenvalues --- 0.22987 0.23136 0.23527 0.23613 0.23944 Eigenvalues --- 0.24302 0.24658 0.24979 0.24996 0.25079 Eigenvalues --- 0.25253 0.25595 0.25879 0.26825 0.27341 Eigenvalues --- 0.28429 0.29315 0.29512 0.30510 0.31130 Eigenvalues --- 0.32745 0.34161 0.34369 0.34604 0.34729 Eigenvalues --- 0.34867 0.35057 0.35150 0.35192 0.35489 Eigenvalues --- 0.35534 0.35572 0.35595 0.35643 0.35707 Eigenvalues --- 0.35925 0.35976 0.36106 0.36334 0.38335 Eigenvalues --- 0.39738 0.40217 0.40615 0.42617 0.42888 Eigenvalues --- 0.43442 0.44290 0.46101 0.46372 0.46977 Eigenvalues --- 0.47284 0.47419 0.47568 0.48045 0.48352 Eigenvalues --- 0.48529 0.49098 0.50645 0.52284 0.52383 Eigenvalues --- 0.53629 0.53984 0.56114 0.59810 0.63335 Eigenvalues --- 0.66635 1.13027 1.32243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-6.45198406D-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: 0.14142 0.85858 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28204 0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03928 0.00000 -0.00000 0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 0.00000 2.62492 R49 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.86977 0.00000 -0.00000 0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 -0.00000 0.00000 1.90964 A4 2.10699 -0.00000 -0.00000 0.00000 -0.00000 2.10699 A5 2.26603 -0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 -0.00000 0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 0.00000 -0.00000 1.78750 A8 1.96172 -0.00000 0.00000 -0.00000 0.00000 1.96173 A9 2.00845 -0.00000 0.00000 -0.00000 0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 -0.00000 0.00000 1.90274 A17 1.85277 0.00000 -0.00000 0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 -0.00000 0.00000 1.92415 A19 1.91619 0.00000 -0.00000 0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 0.00000 -0.00000 0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91266 -0.00000 0.00000 -0.00000 0.00000 1.91266 A26 1.92729 -0.00000 0.00000 -0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 -0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 -0.00000 0.00000 1.93297 A36 1.89728 0.00000 -0.00000 0.00000 0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 -0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 0.00000 -0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 -0.00000 -0.00000 0.00000 -0.00000 2.13722 A41 2.16270 0.00000 0.00000 -0.00000 0.00000 2.16270 A42 1.92843 0.00000 0.00000 -0.00000 0.00000 1.92843 A43 2.11136 -0.00000 -0.00000 0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 -0.00000 0.00000 2.24314 A45 1.99026 0.00000 -0.00000 0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 -0.00000 0.00000 -0.00000 0.00000 2.20697 A48 2.11367 -0.00000 -0.00000 0.00000 -0.00000 2.11367 A49 2.09367 0.00000 0.00000 -0.00000 0.00000 2.09367 A50 2.07584 0.00000 -0.00000 0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 -0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 -0.00000 0.00000 2.09684 A53 2.07811 -0.00000 -0.00000 0.00000 -0.00000 2.07811 A54 2.09074 -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 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-6.848193D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972943 7.928213 6.664839 2 9 0 -2.016163 10.804508 2.820267 3 9 0 2.344735 9.414236 -0.075977 4 8 0 1.087825 8.427472 4.442852 5 7 0 1.127862 11.183922 5.098872 6 7 0 2.113227 10.903756 5.981236 7 7 0 2.743706 12.571480 4.596200 8 7 0 -0.486052 7.382800 6.488525 9 7 0 3.760036 4.253304 12.002148 10 6 0 3.054923 11.759028 5.639464 11 6 0 1.526709 12.177241 4.283537 12 6 0 -0.105714 10.428694 5.104395 13 6 0 -0.056825 9.192877 4.166629 14 6 0 -1.345885 8.330523 4.365782 15 6 0 -1.351014 7.105469 3.440796 16 6 0 -1.469450 7.876121 5.796971 17 6 0 -2.189794 7.236971 8.030576 18 6 0 -0.870080 7.019979 7.764926 19 6 0 2.981399 4.724896 11.288176 20 6 0 0.124261 6.439271 8.684712 21 6 0 -0.111577 6.383545 10.062088 22 6 0 0.818886 5.820936 10.917632 23 6 0 2.013441 5.307984 10.404197 24 6 0 2.263993 5.367314 9.031242 25 6 0 1.324885 5.929105 8.183002 26 6 0 0.055933 9.654896 2.717218 27 6 0 1.166445 9.314380 1.949501 28 6 0 1.262915 9.758382 0.642232 29 6 0 0.289382 10.541632 0.048761 30 6 0 -0.823598 10.889369 0.803617 31 6 0 -0.916904 10.443657 2.108417 32 1 0 3.998561 11.804298 6.164325 33 1 0 0.904307 12.576073 3.495500 34 1 0 0.953507 8.014722 5.316069 35 1 0 -2.208347 8.957929 4.130498 36 1 0 -2.739656 7.013073 8.931720 37 1 0 -1.023492 6.799312 10.475490 38 1 0 0.630549 5.783541 11.984231 39 1 0 3.191716 4.971149 8.635003 40 1 0 1.514454 5.971041 7.117710 41 1 0 1.950171 8.707158 2.381135 42 1 0 0.405460 10.868377 -0.977352 43 1 0 -1.620079 11.499979 0.395487 44 1 0 -0.926499 11.086842 4.818663 45 1 0 -0.258434 10.105051 6.133487 46 1 0 -0.459434 6.501163 3.614696 47 1 0 -2.233422 6.489519 3.626989 48 1 0 -1.363284 7.411820 2.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895838 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655784 4.232946 4.793052 0.000000 5 N 5.465207 3.901396 5.602824 2.833722 0.000000 6 N 5.932141 5.201292 6.241963 3.090317 1.352036 7 N 7.649788 5.378892 5.653017 4.465227 2.188366 8 N 2.552095 5.244563 7.431876 2.784458 4.357107 9 N 9.344775 12.672399 13.210579 9.039211 10.130006 10 C 7.215380 5.880042 6.218415 4.049768 2.082438 11 C 6.631116 4.071547 5.225775 3.778726 1.345561 12 C 4.111981 3.001381 5.819801 2.422203 1.446413 13 C 4.042792 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993074 5.875741 2.436859 3.846912 15 C 3.701623 3.809248 5.599702 2.949533 5.052506 16 C 1.736779 4.211308 7.169751 2.945722 4.263205 17 C 1.719412 6.317024 9.540369 5.003183 5.931286 18 C 2.541085 6.331336 8.806093 4.104949 5.332732 19 C 8.190889 11.560397 12.310127 8.009566 9.135759 20 C 3.986164 7.617639 9.514757 4.782758 6.031349 21 C 4.702629 8.695766 10.862731 6.098526 7.015222 22 C 6.074934 9.921734 11.666167 6.984921 7.919283 23 C 6.761096 10.196346 11.260778 6.791583 7.966013 24 C 6.291547 9.298335 9.966220 5.639260 7.112472 25 C 4.977206 7.980669 9.022027 4.504082 6.096209 26 C 5.266805 2.371879 3.619181 2.355671 3.026422 27 C 6.425761 3.620458 2.345400 2.647563 3.662679 28 C 7.587081 4.073153 1.343353 4.030719 4.681031 29 C 7.825932 3.614677 2.347564 4.941177 5.159381 30 C 6.909562 2.344417 3.603893 4.791504 4.726963 31 C 5.596046 1.358424 4.058273 3.678795 3.697551 32 H 7.992273 6.954079 6.883961 4.778997 3.124255 33 H 6.832303 3.481886 4.982720 4.259348 2.135149 34 H 4.152550 4.778166 5.741805 0.975147 3.181415 35 H 2.840388 2.272333 6.215562 3.353163 4.125904 36 H 2.455739 7.228297 10.618627 6.066306 6.858892 37 H 4.426718 8.696518 11.380520 6.595550 7.263687 38 H 6.773530 10.779306 12.710980 8.004490 8.764679 39 H 7.115392 9.744806 9.815273 5.826376 7.440582 40 H 4.916538 7.368560 8.018360 3.656628 5.603506 41 H 6.572208 4.508162 2.587091 2.252230 3.767844 42 H 8.857835 4.504470 2.586076 5.983498 6.127147 43 H 7.341153 2.553453 4.504704 5.757969 5.456456 44 H 4.192044 2.293614 6.120138 3.357229 2.075655 45 H 3.519874 3.815269 6.768394 2.735860 2.038678 46 H 4.202092 4.644708 5.474525 2.605863 5.162415 47 H 3.441695 4.395126 6.574607 3.930900 5.958363 48 H 4.593706 3.481196 4.884395 3.352521 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405760 6.398017 0.000000 9 N 9.120958 11.183606 7.630403 0.000000 10 C 1.317228 1.358431 5.693047 9.864929 0.000000 11 C 2.201806 1.316914 5.647995 11.285100 2.085397 12 C 2.432742 3.601248 3.367186 10.032869 3.470694 13 C 3.305909 4.409361 2.975200 10.018142 4.293874 14 C 4.603985 5.896063 2.478615 10.050285 5.722240 15 C 5.734264 6.926684 3.180208 10.370844 6.775104 16 C 4.694262 6.421754 1.299494 8.886875 5.964203 17 C 6.013410 8.036874 2.302590 7.750879 7.326218 18 C 5.212043 7.342985 1.381418 6.859046 6.510133 19 C 8.191193 10.315421 6.490325 1.156906 9.021772 20 C 5.585373 7.821855 2.466975 5.385415 6.794272 21 C 6.483473 8.736081 3.729490 4.826090 7.647363 22 C 7.202665 9.446442 4.874348 3.504855 8.253475 23 C 7.133387 9.328692 5.087712 2.591600 8.087233 24 C 6.322773 8.473472 4.253274 3.507912 7.278993 25 C 5.496945 7.681103 2.874713 4.829508 6.591708 26 C 4.055358 4.388754 4.436093 11.362548 4.686240 27 C 4.435922 4.483466 5.202354 11.549758 4.812326 28 C 5.526290 5.073472 6.548390 12.868146 5.673289 29 C 6.217058 5.551863 7.214574 13.945321 6.355016 30 C 5.952553 5.471639 6.687910 13.800513 6.259765 31 C 4.938837 4.910881 5.360954 12.572993 5.474843 32 H 2.097375 2.149941 6.306069 9.547491 1.080732 33 H 3.230636 2.143583 6.153160 12.238738 3.144724 34 H 3.183381 4.948440 1.961201 8.168753 4.305852 35 H 5.087974 6.147963 3.317774 10.941570 6.150215 36 H 6.884275 8.930838 3.344343 7.699990 8.181698 37 H 6.847174 9.059567 4.065118 5.629830 8.038619 38 H 8.028131 10.253026 5.831570 3.483623 9.046552 39 H 6.587977 8.618449 4.893813 3.489406 7.420733 40 H 5.097232 7.171810 2.528035 5.643668 6.169202 41 H 4.220469 4.524289 4.955780 10.755292 4.599032 42 H 7.165170 6.279524 8.287542 14.949240 7.182977 43 H 6.744898 6.151156 7.440584 14.702874 7.030082 44 H 3.259606 3.965356 4.086852 10.966463 4.120349 45 H 2.507167 4.178440 2.754725 9.210441 3.736045 46 H 5.621559 6.933412 3.006142 9.654333 6.640448 47 H 6.627316 7.918422 3.469818 10.538761 7.732035 48 H 6.095220 6.952798 4.188047 11.338036 6.996796 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380485 1.552108 0.000000 14 C 4.801646 2.546742 1.563647 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975746 2.527324 1.506669 2.481832 17 C 7.229036 4.805520 4.827547 3.916472 4.667646 18 C 6.667985 4.391130 4.281426 3.673975 4.351632 19 C 10.330466 8.961179 8.939244 8.924431 9.274604 20 C 7.366241 5.365357 5.294168 4.938757 5.488070 21 C 8.345212 6.398593 6.530834 6.145091 6.774871 22 C 9.214925 7.475296 7.596900 7.342410 7.890599 23 C 9.213365 7.668142 7.634504 7.542100 7.939739 24 C 8.334231 6.830316 6.609507 6.601389 6.880591 25 C 7.367887 5.636554 5.356545 5.241277 5.570707 26 C 3.313422 2.514658 1.525440 2.537089 3.000440 27 C 3.711265 3.579587 2.535115 3.621905 3.666177 28 C 4.379449 4.715226 3.805638 4.765442 4.658598 29 C 4.705265 5.072306 4.346934 5.118572 5.099414 30 C 4.392312 4.384549 3.843940 4.416956 4.642282 31 C 3.702392 3.103890 2.557425 3.121707 3.620385 32 H 3.128339 4.456548 5.220774 6.623064 7.623291 33 H 1.080487 2.867040 3.580531 4.883180 5.917514 34 H 4.326806 2.644620 1.931329 2.507983 3.107122 35 H 4.933359 2.744574 2.164613 1.092171 2.154604 36 H 8.153288 5.766501 5.886868 4.952380 5.664548 37 H 8.588710 6.547014 6.816548 6.306907 7.048966 38 H 10.049040 8.333767 8.556340 8.272495 8.869293 39 H 8.581100 7.288556 6.952868 7.078239 7.222984 40 H 6.822727 5.152577 4.643062 4.617553 4.797658 41 H 3.979941 3.821844 2.729825 3.865832 3.819177 42 H 5.535998 6.119008 5.429691 6.169034 6.063391 43 H 5.047563 5.061103 4.689136 5.087620 5.353319 44 H 2.737437 1.090178 2.183709 2.824585 4.234390 45 H 3.301972 1.089541 2.177438 2.730619 4.176339 46 H 6.050618 4.215427 2.777057 2.167137 1.091028 47 H 6.849804 4.714548 3.512396 2.173207 1.092111 48 H 5.885031 4.246415 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718350 3.028921 2.501466 3.717648 1.398531 22 C 5.973394 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932866 3.762616 2.453798 2.418188 25 C 4.158404 3.753227 2.486497 3.719712 1.397670 26 C 3.869846 6.254712 5.768851 10.311380 6.779078 27 C 4.880528 7.249789 6.575020 10.562588 7.396991 28 C 6.130257 8.536178 7.923464 11.900642 8.774652 29 C 6.575740 8.987573 8.560701 12.938540 9.562233 30 C 5.867740 8.211908 7.964557 12.743810 9.100191 31 C 4.528021 6.853835 6.612099 11.496476 7.769607 32 H 6.742749 7.914487 7.011084 8.798091 7.081389 33 H 5.746393 7.658092 7.228182 11.255268 8.074449 34 H 2.474105 4.225373 3.211212 7.113463 3.810178 35 H 2.119766 4.262939 4.330782 9.802264 5.703119 36 H 3.490692 1.079139 2.203808 6.596901 2.931260 37 H 4.821508 2.743977 2.723855 4.582882 2.157278 38 H 6.860836 5.069337 4.645773 2.670527 3.401931 39 H 6.182213 5.870258 4.631731 2.672863 3.401049 40 H 3.778540 4.019620 2.684243 4.593211 2.146479 41 H 4.904321 7.156601 6.307582 9.811076 6.943511 42 H 7.639393 10.053119 9.636627 13.957828 10.632569 43 H 6.506232 8.763127 8.656877 13.628133 9.867357 44 H 3.400089 5.170474 5.022253 9.879302 6.135988 45 H 2.558892 3.943980 3.543074 8.124863 4.482538 46 H 2.770012 4.799537 4.202644 8.595158 5.103881 47 H 2.686101 4.466784 4.388919 9.434088 5.580480 48 H 3.436651 5.700043 5.408251 10.257259 6.537446 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042196 9.084499 9.045282 7.945174 6.735469 27 C 8.719932 9.630801 9.394174 8.181381 7.095190 28 C 10.100121 11.012923 10.754780 9.521508 8.457565 29 C 10.849755 11.861606 11.730239 10.552612 9.408164 30 C 10.321275 11.431538 11.461753 10.378831 9.147432 31 C 8.966267 10.098751 10.187346 9.154937 7.893502 32 H 7.840304 8.276768 8.007454 7.256908 6.763246 33 H 9.082923 10.036294 10.088874 9.190178 8.144429 34 H 5.130287 6.017335 5.859943 4.746436 3.564691 35 H 6.797621 8.066600 8.396719 7.543980 6.170923 36 H 2.929307 4.245969 5.259986 5.268296 4.272712 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285350 9.081952 8.713662 7.448286 6.462988 42 H 11.926872 12.928194 12.768838 11.570989 10.447670 43 H 11.040682 12.203098 12.317368 11.281483 10.017626 44 H 7.090741 8.244608 8.557841 7.787045 6.556657 45 H 5.413417 6.511705 6.812652 6.099653 4.913851 46 H 6.457841 7.445111 7.323668 6.167790 4.937658 47 H 6.776721 7.932027 8.084702 7.119834 5.808000 48 H 7.837832 8.941693 8.944267 7.835622 6.553107 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660990 5.655557 6.493308 7.263089 7.268254 33 H 3.139863 3.619043 4.026055 4.049333 3.616195 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758638 4.033984 4.985819 5.040570 4.088536 36 H 7.308528 8.324964 9.605879 10.026603 9.206683 37 H 8.337284 9.154992 10.520300 11.155505 10.503031 38 H 10.059578 10.651283 12.034957 12.853454 12.377001 39 H 8.172564 8.225650 9.514319 10.638486 10.605597 40 H 5.921351 6.165178 7.505934 8.506536 8.338118 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969147 4.899073 4.952533 4.021216 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319202 3.651103 4.734079 5.440773 5.224092 47 H 4.011039 4.727886 5.640799 5.965558 5.414583 48 H 2.674017 3.196308 3.933212 4.245557 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516405 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934854 4.911497 0.000000 35 H 2.822060 7.124885 4.814852 3.506071 0.000000 36 H 7.851675 8.718824 8.589407 5.264569 5.207349 37 H 9.126912 8.298015 9.263240 5.657329 6.806058 38 H 11.029188 9.025759 10.875292 7.038953 8.934047 39 H 9.456502 7.310758 9.459471 5.028742 8.083666 40 H 7.142045 6.411445 7.557719 2.781583 5.630646 41 H 3.363022 5.301010 4.159824 3.175948 4.518454 42 H 3.383933 8.049216 4.813676 6.931871 6.047473 43 H 2.131760 8.058612 4.140120 6.556103 4.556137 44 H 2.785536 5.155752 2.705627 3.635898 2.578560 45 H 4.092606 4.583710 3.796957 2.550773 3.021591 46 H 4.245164 7.382248 6.227241 2.679914 3.059485 47 H 4.435593 8.574530 6.848997 3.916089 2.519364 48 H 3.077751 7.890658 5.746817 3.777898 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318219 0.000000 38 H 4.710399 2.458443 0.000000 39 H 6.280022 4.949500 4.293819 0.000000 40 H 4.740666 4.289742 4.949694 2.472887 0.000000 41 H 8.232531 8.831825 10.124643 7.389862 5.487379 42 H 11.088048 12.237923 13.925115 11.616277 9.525953 43 H 9.708401 11.138162 13.116477 11.561515 9.251094 44 H 6.066331 7.098733 9.049573 8.302159 6.116804 45 H 4.852515 5.510555 7.327820 6.672186 4.604548 46 H 5.807944 6.890396 8.470665 6.393381 4.055659 47 H 5.354489 6.961455 8.862518 7.537756 5.147866 48 H 6.693425 8.112302 9.930211 8.103176 5.716252 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458662 5.951103 4.496245 0.000000 45 H 4.572984 7.182440 6.060078 1.771719 0.000000 46 H 3.492031 6.395897 6.057934 4.764047 4.401445 47 H 4.896174 6.880265 5.993622 4.925800 4.822362 48 H 3.557672 5.141864 4.557518 4.424709 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5207483447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000007 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1285 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3128 1506. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000085 -0.000000603 -0.000000583 2 9 0.000000067 -0.000000074 -0.000000143 3 9 0.000000703 0.000000837 0.000000392 4 8 0.000000139 0.000000228 0.000000095 5 7 -0.000000350 0.000000175 0.000000313 6 7 -0.000000388 0.000000200 0.000000621 7 7 -0.000000589 0.000000492 0.000000804 8 7 0.000000011 -0.000000287 -0.000000214 9 7 -0.000000401 -0.000000134 0.000000072 10 6 -0.000000463 0.000000284 0.000000641 11 6 -0.000000270 0.000000308 0.000000520 12 6 -0.000000257 -0.000000067 0.000000112 13 6 0.000000124 0.000000084 0.000000013 14 6 0.000000225 -0.000000123 -0.000000246 15 6 0.000000507 -0.000000042 -0.000000394 16 6 -0.000000026 -0.000000246 -0.000000360 17 6 -0.000000153 -0.000000603 -0.000000528 18 6 -0.000000124 -0.000000416 -0.000000268 19 6 -0.000000223 -0.000000283 0.000000138 20 6 -0.000000183 -0.000000344 -0.000000270 21 6 -0.000000393 -0.000000522 -0.000000340 22 6 -0.000000491 -0.000000442 -0.000000181 23 6 -0.000000318 -0.000000222 -0.000000103 24 6 -0.000000112 -0.000000059 -0.000000100 25 6 -0.000000075 -0.000000109 -0.000000084 26 6 0.000000260 0.000000227 0.000000065 27 6 0.000000418 0.000000457 0.000000209 28 6 0.000000568 0.000000604 0.000000261 29 6 0.000000534 0.000000534 0.000000180 30 6 0.000000358 0.000000298 0.000000071 31 6 0.000000235 0.000000170 0.000000004 32 1 -0.000000570 0.000000452 0.000000885 33 1 -0.000000274 0.000000266 0.000000508 34 1 0.000000093 0.000000094 0.000000032 35 1 0.000000141 -0.000000222 -0.000000346 36 1 -0.000000307 -0.000000775 -0.000000618 37 1 -0.000000511 -0.000000683 -0.000000368 38 1 -0.000000584 -0.000000602 -0.000000203 39 1 0.000000044 0.000000082 0.000000087 40 1 0.000000115 -0.000000002 -0.000000067 41 1 0.000000440 0.000000536 0.000000266 42 1 0.000000640 0.000000647 0.000000242 43 1 0.000000337 0.000000221 0.000000001 44 1 -0.000000259 -0.000000119 0.000000073 45 1 -0.000000319 -0.000000143 0.000000086 46 1 0.000000575 0.000000069 -0.000000320 47 1 0.000000567 -0.000000195 -0.000000589 48 1 0.000000624 0.000000054 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000885 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000023 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 83 DE= -6.91D-11 DEPred=-6.85D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 ITU= -1 0 0 Eigenvalues --- 0.00077 0.00248 0.00309 0.00362 0.00758 Eigenvalues --- 0.01012 0.01100 0.01297 0.01473 0.01651 Eigenvalues --- 0.01826 0.01939 0.01988 0.02123 0.02131 Eigenvalues --- 0.02177 0.02180 0.02211 0.02223 0.02231 Eigenvalues --- 0.02235 0.02247 0.02248 0.02264 0.02264 Eigenvalues --- 0.02281 0.02282 0.02302 0.02310 0.02356 Eigenvalues --- 0.02512 0.02540 0.02671 0.03234 0.03480 Eigenvalues --- 0.04166 0.04776 0.04872 0.05105 0.05453 Eigenvalues --- 0.05593 0.05676 0.05986 0.06486 0.06615 Eigenvalues --- 0.07369 0.08244 0.08852 0.09412 0.12513 Eigenvalues --- 0.15043 0.15851 0.15893 0.15994 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16015 Eigenvalues --- 0.16030 0.16072 0.16949 0.17393 0.17567 Eigenvalues --- 0.18649 0.19526 0.21269 0.21813 0.22058 Eigenvalues --- 0.22357 0.23022 0.23207 0.23566 0.23688 Eigenvalues --- 0.24072 0.24665 0.24925 0.24965 0.25010 Eigenvalues --- 0.25053 0.25157 0.25834 0.26243 0.26446 Eigenvalues --- 0.28099 0.28954 0.29509 0.30274 0.31135 Eigenvalues --- 0.31941 0.33063 0.34326 0.34493 0.34619 Eigenvalues --- 0.34734 0.34924 0.34994 0.35081 0.35474 Eigenvalues --- 0.35533 0.35561 0.35584 0.35623 0.35665 Eigenvalues --- 0.35856 0.35925 0.36100 0.36123 0.36994 Eigenvalues --- 0.39342 0.39893 0.40455 0.42385 0.42812 Eigenvalues --- 0.43426 0.44296 0.45513 0.46103 0.46947 Eigenvalues --- 0.47198 0.47275 0.47456 0.47700 0.48213 Eigenvalues --- 0.48409 0.48787 0.50274 0.51955 0.52324 Eigenvalues --- 0.53116 0.53972 0.55552 0.59556 0.63101 Eigenvalues --- 0.65633 1.02776 1.31037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-7.88440908D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.94774 0.05226 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 -0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 -0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 -0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 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-0.00028 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 -0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 -0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 -0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 -0.00000 0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.163817D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972943 7.928214 6.664838 2 9 0 -2.016161 10.804511 2.820270 3 9 0 2.344735 9.414236 -0.075978 4 8 0 1.087826 8.427468 4.442851 5 7 0 1.127863 11.183920 5.098871 6 7 0 2.113232 10.903754 5.981229 7 7 0 2.743700 12.571484 4.596196 8 7 0 -0.486053 7.382797 6.488524 9 7 0 3.760035 4.253308 12.002151 10 6 0 3.054925 11.759029 5.639455 11 6 0 1.526703 12.177244 4.283538 12 6 0 -0.105712 10.428690 5.104397 13 6 0 -0.056824 9.192874 4.166629 14 6 0 -1.345884 8.330521 4.365781 15 6 0 -1.351013 7.105467 3.440795 16 6 0 -1.469450 7.876119 5.796970 17 6 0 -2.189794 7.236972 8.030575 18 6 0 -0.870081 7.019978 7.764925 19 6 0 2.981398 4.724898 11.288178 20 6 0 0.124260 6.439271 8.684712 21 6 0 -0.111579 6.383545 10.062088 22 6 0 0.818884 5.820937 10.917632 23 6 0 2.013440 5.307985 10.404198 24 6 0 2.263993 5.367314 9.031243 25 6 0 1.324885 5.929105 8.183002 26 6 0 0.055933 9.654895 2.717219 27 6 0 1.166445 9.314379 1.949500 28 6 0 1.262915 9.758383 0.642232 29 6 0 0.289384 10.541636 0.048763 30 6 0 -0.823596 10.889373 0.803620 31 6 0 -0.916902 10.443659 2.108419 32 1 0 3.998566 11.804299 6.164311 33 1 0 0.904296 12.576077 3.495507 34 1 0 0.953507 8.014717 5.316066 35 1 0 -2.208346 8.957927 4.130497 36 1 0 -2.739656 7.013077 8.931720 37 1 0 -1.023494 6.799312 10.475489 38 1 0 0.630548 5.783543 11.984232 39 1 0 3.191716 4.971149 8.635005 40 1 0 1.514453 5.971040 7.117711 41 1 0 1.950170 8.707156 2.381134 42 1 0 0.405461 10.868382 -0.977349 43 1 0 -1.620076 11.499985 0.395491 44 1 0 -0.926500 11.086837 4.818670 45 1 0 -0.258427 10.105044 6.133489 46 1 0 -0.459433 6.501161 3.614695 47 1 0 -2.233421 6.489518 3.626988 48 1 0 -1.363283 7.411819 2.393483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895837 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655784 4.232946 4.793051 0.000000 5 N 5.465206 3.901392 5.602823 2.833724 0.000000 6 N 5.932144 5.201289 6.241956 3.090317 1.352036 7 N 7.649787 5.378883 5.653017 4.465233 2.188366 8 N 2.552095 5.244563 7.431876 2.784459 4.357109 9 N 9.344776 12.672397 13.210581 9.039211 10.130005 10 C 7.215382 5.880036 6.218407 4.049770 2.082438 11 C 6.631113 4.071539 5.225779 3.778732 1.345561 12 C 4.111978 3.001382 5.819802 2.422202 1.446413 13 C 4.042791 2.872117 4.880184 1.404410 2.497364 14 C 2.845142 2.993076 5.875741 2.436859 3.846912 15 C 3.701624 3.809252 5.599702 2.949532 5.052507 16 C 1.736779 4.211308 7.169751 2.945723 4.263206 17 C 1.719412 6.317022 9.540369 5.003183 5.931285 18 C 2.541085 6.331335 8.806093 4.104949 5.332733 19 C 8.190890 11.560396 12.310129 8.009566 9.135758 20 C 3.986164 7.617638 9.514758 4.782759 6.031349 21 C 4.702628 8.695764 10.862732 6.098526 7.015222 22 C 6.074934 9.921732 11.666168 6.984922 7.919282 23 C 6.761096 10.196345 11.260779 6.791583 7.966013 24 C 6.291548 9.298334 9.966221 5.639260 7.112471 25 C 4.977206 7.980669 9.022028 4.504082 6.096209 26 C 5.266804 2.371879 3.619182 2.355671 3.026420 27 C 6.425761 3.620458 2.345400 2.647563 3.662678 28 C 7.587081 4.073153 1.343353 4.030718 4.681028 29 C 7.825932 3.614677 2.347564 4.941176 5.159377 30 C 6.909561 2.344417 3.603893 4.791504 4.726959 31 C 5.596045 1.358424 4.058273 3.678794 3.697547 32 H 7.992277 6.954073 6.883949 4.778998 3.124255 33 H 6.832296 3.481876 4.982731 4.259354 2.135149 34 H 4.152550 4.778167 5.741804 0.975147 3.181419 35 H 2.840388 2.272334 6.215561 3.353163 4.125904 36 H 2.455739 7.228295 10.618626 6.066306 6.858890 37 H 4.426718 8.696516 11.380521 6.595551 7.263686 38 H 6.773530 10.779303 12.710980 8.004491 8.764678 39 H 7.115392 9.744805 9.815275 5.826376 7.440582 40 H 4.916538 7.368560 8.018362 3.656628 5.603507 41 H 6.572208 4.508162 2.587091 2.252230 3.767844 42 H 8.857834 4.504470 2.586076 5.983498 6.127143 43 H 7.341152 2.553453 4.504704 5.757969 5.456451 44 H 4.192036 2.293615 6.120143 3.357229 2.075655 45 H 3.519875 3.815273 6.768393 2.735857 2.038678 46 H 4.202093 4.644711 5.474526 2.605862 5.162415 47 H 3.441697 4.395130 6.574606 3.930899 5.958363 48 H 4.593707 3.481201 4.884394 3.352519 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405765 6.398022 0.000000 9 N 9.120959 11.183611 7.630403 0.000000 10 C 1.317228 1.358431 5.693052 9.864934 0.000000 11 C 2.201806 1.316914 5.647997 11.285102 2.085397 12 C 2.432743 3.601248 3.367184 10.032864 3.470694 13 C 3.305908 4.409362 2.975200 10.018141 4.293873 14 C 4.603986 5.896063 2.478614 10.050285 5.722240 15 C 5.734264 6.926685 3.180208 10.370846 6.775104 16 C 4.694266 6.421755 1.299494 8.886875 5.964207 17 C 6.013414 8.036874 2.302590 7.750879 7.326222 18 C 5.212048 7.342988 1.381418 6.859047 6.510138 19 C 8.191194 10.315427 6.490325 1.156906 9.021777 20 C 5.585377 7.821859 2.466975 5.385415 6.794278 21 C 6.483477 8.736085 3.729490 4.826090 7.647369 22 C 7.202668 9.446447 4.874348 3.504855 8.253482 23 C 7.133389 9.328697 5.087712 2.591600 8.087239 24 C 6.322774 8.473478 4.253274 3.507912 7.278998 25 C 5.496947 7.681108 2.874713 4.829508 6.591713 26 C 4.055354 4.388751 4.436093 11.362548 4.686234 27 C 4.435916 4.483466 5.202355 11.549759 4.812321 28 C 5.526283 5.073470 6.548391 12.868147 5.673281 29 C 6.217050 5.551856 7.214575 13.945321 6.355006 30 C 5.952547 5.471630 6.687911 13.800512 6.259755 31 C 4.938832 4.910874 5.360954 12.572992 5.474835 32 H 2.097375 2.149941 6.306076 9.547499 1.080732 33 H 3.230636 2.143582 6.153160 12.238739 3.144724 34 H 3.183385 4.948448 1.961201 8.168753 4.305858 35 H 5.087975 6.147961 3.317774 10.941570 6.150215 36 H 6.884279 8.930838 3.344343 7.699991 8.181702 37 H 6.847179 9.059570 4.065119 5.629830 8.038626 38 H 8.028135 10.253030 5.831570 3.483623 9.046559 39 H 6.587977 8.618456 4.893813 3.489406 7.420737 40 H 5.097234 7.171816 2.528035 5.643668 6.169206 41 H 4.220464 4.524293 4.955781 10.755294 4.599029 42 H 7.165162 6.279517 8.287542 14.949240 7.182966 43 H 6.744891 6.151145 7.440584 14.702873 7.030071 44 H 3.259607 3.965355 4.086847 10.966454 4.120349 45 H 2.507167 4.178440 2.754722 9.210431 3.736045 46 H 5.621559 6.933415 3.006141 9.654335 6.640448 47 H 6.627317 7.918423 3.469818 10.538762 7.732036 48 H 6.095218 6.952798 4.188047 11.338037 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801646 2.546742 1.563647 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975744 2.527324 1.506669 2.481832 17 C 7.229034 4.805516 4.827546 3.916472 4.667647 18 C 6.667985 4.391126 4.281425 3.673975 4.351633 19 C 10.330468 8.961174 8.939243 8.924431 9.274606 20 C 7.366242 5.365353 5.294167 4.938757 5.488070 21 C 8.345212 6.398588 6.530832 6.145091 6.774872 22 C 9.214926 7.475290 7.596899 7.342410 7.890600 23 C 9.213366 7.668137 7.634503 7.542100 7.939740 24 C 8.334234 6.830311 6.609506 6.601389 6.880592 25 C 7.367890 5.636549 5.356545 5.241277 5.570708 26 C 3.313421 2.514659 1.525440 2.537089 3.000441 27 C 3.711268 3.579587 2.535115 3.621904 3.666176 28 C 4.379450 4.715227 3.805638 4.765442 4.658598 29 C 4.705262 5.072307 4.346934 5.118572 5.099416 30 C 4.392305 4.384549 3.843940 4.416956 4.642285 31 C 3.702386 3.103891 2.557425 3.121708 3.620387 32 H 3.128339 4.456548 5.220772 6.623065 7.623290 33 H 1.080486 2.867040 3.580533 4.883179 5.917515 34 H 4.326812 2.644620 1.931329 2.507982 3.107119 35 H 4.933357 2.744575 2.164613 1.092171 2.154604 36 H 8.153284 5.766496 5.886867 4.952379 5.664550 37 H 8.588708 6.547010 6.816547 6.306907 7.048966 38 H 10.049039 8.333762 8.556339 8.272495 8.869294 39 H 8.581104 7.288551 6.952867 7.078239 7.222985 40 H 6.822731 5.152574 4.643061 4.617554 4.797659 41 H 3.979947 3.821845 2.729824 3.865831 3.819175 42 H 5.535995 6.119009 5.429691 6.169035 6.063392 43 H 5.047555 5.061104 4.689136 5.087621 5.353322 44 H 2.737436 1.090178 2.183709 2.824583 4.234389 45 H 3.301972 1.089541 2.177438 2.730621 4.176339 46 H 6.050621 4.215426 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173207 1.092111 48 H 5.885032 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718350 3.028920 2.501465 3.717648 1.398531 22 C 5.973394 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932866 3.762616 2.453798 2.418188 25 C 4.158404 3.753227 2.486497 3.719713 1.397670 26 C 3.869846 6.254711 5.768851 10.311380 6.779078 27 C 4.880528 7.249789 6.575020 10.562589 7.396991 28 C 6.130257 8.536178 7.923465 11.900643 8.774653 29 C 6.575740 8.987573 8.560701 12.938541 9.562233 30 C 5.867740 8.211907 7.964556 12.743810 9.100190 31 C 4.528021 6.853833 6.612099 11.496475 7.769606 32 H 6.742754 7.914494 7.011092 8.798099 7.081398 33 H 5.746391 7.658086 7.228180 11.255269 8.074448 34 H 2.474105 4.225374 3.211213 7.113464 3.810178 35 H 2.119766 4.262939 4.330782 9.802264 5.703118 36 H 3.490692 1.079139 2.203808 6.596902 2.931260 37 H 4.821508 2.743976 2.723855 4.582883 2.157278 38 H 6.860836 5.069337 4.645773 2.670527 3.401931 39 H 6.182213 5.870258 4.631731 2.672863 3.401049 40 H 3.778540 4.019621 2.684243 4.593211 2.146479 41 H 4.904320 7.156601 6.307582 9.811077 6.943512 42 H 7.639393 10.053119 9.636627 13.957829 10.632569 43 H 6.506233 8.763126 8.656877 13.628132 9.867357 44 H 3.400084 5.170465 5.022245 9.879294 6.135980 45 H 2.558892 3.943977 3.543069 8.124854 4.482531 46 H 2.770012 4.799538 4.202644 8.595160 5.103881 47 H 2.686101 4.466786 4.388920 9.434090 5.580481 48 H 3.436651 5.700044 5.408251 10.257260 6.537446 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042195 9.084499 9.045282 7.945174 6.735469 27 C 8.719932 9.630801 9.394174 8.181382 7.095191 28 C 10.100121 11.012924 10.754781 9.521509 8.457566 29 C 10.849755 11.861606 11.730239 10.552613 9.408165 30 C 10.321274 11.431537 11.461753 10.378831 9.147433 31 C 8.966266 10.098750 10.187345 9.154936 7.893502 32 H 7.840314 8.276778 8.007463 7.256915 6.763253 33 H 9.082921 10.036292 10.088874 9.190180 8.144431 34 H 5.130288 6.017336 5.859944 4.746436 3.564691 35 H 6.797621 8.066600 8.396719 7.543980 6.170923 36 H 2.929306 4.245969 5.259986 5.268296 4.272712 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285351 9.081953 8.713663 7.448287 6.462989 42 H 11.926872 12.928194 12.768838 11.570990 10.447671 43 H 11.040680 12.203097 12.317367 11.281483 10.017626 44 H 7.090732 8.244598 8.557832 7.787037 6.556650 45 H 5.413410 6.511697 6.812643 6.099645 4.913843 46 H 6.457841 7.445112 7.323669 6.167791 4.937659 47 H 6.776722 7.932028 8.084704 7.119835 5.808001 48 H 7.837832 8.941693 8.944268 7.835623 6.553108 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660984 5.655549 6.493297 7.263077 7.268243 33 H 3.139865 3.619051 4.026063 4.049335 3.616191 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985817 5.040570 4.088536 36 H 7.308527 8.324964 9.605878 10.026602 9.206681 37 H 8.337283 9.154992 10.520300 11.155504 10.503029 38 H 10.059577 10.651283 12.034957 12.853453 12.377000 39 H 8.172564 8.225651 9.514320 10.638487 10.605598 40 H 5.921352 6.165179 7.505935 8.506537 8.338119 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726120 3.969151 4.899077 4.952538 4.021220 45 H 3.460110 4.490119 5.708639 6.124917 5.416835 46 H 3.319203 3.651103 4.734080 5.440776 5.224095 47 H 4.011040 4.727885 5.640799 5.965560 5.414586 48 H 2.674018 3.196307 3.933212 4.245559 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516397 0.000000 33 H 3.128575 4.158445 0.000000 34 H 4.437025 4.934859 4.911504 0.000000 35 H 2.822060 7.124885 4.814848 3.506071 0.000000 36 H 7.851673 8.718830 8.589399 5.264569 5.207349 37 H 9.126910 8.298025 9.263236 5.657330 6.806058 38 H 11.029187 9.025770 10.875289 7.038953 8.934046 39 H 9.456502 7.310764 9.459475 5.028741 8.083666 40 H 7.142046 6.411450 7.557723 2.781582 5.630647 41 H 3.363022 5.301005 4.159836 3.175947 4.518453 42 H 3.383933 8.049202 4.813679 6.931871 6.047472 43 H 2.131760 8.058600 4.140112 6.556103 4.556137 44 H 2.785540 5.155752 2.705626 3.635897 2.578559 45 H 4.092608 4.583711 3.796957 2.550770 3.021596 46 H 4.245166 7.382247 6.227245 2.679910 3.059485 47 H 4.435595 8.574531 6.848997 3.916086 2.519364 48 H 3.077754 7.890656 5.746819 3.777895 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318217 0.000000 38 H 4.710399 2.458443 0.000000 39 H 6.280022 4.949500 4.293819 0.000000 40 H 4.740667 4.289742 4.949694 2.472887 0.000000 41 H 8.232531 8.831825 10.124643 7.389864 5.487380 42 H 11.088048 12.237922 13.925115 11.616278 9.525955 43 H 9.708399 11.138160 13.116475 11.561515 9.251095 44 H 6.066320 7.098723 9.049563 8.302153 6.116798 45 H 4.852511 5.510549 7.327812 6.672177 4.604540 46 H 5.807946 6.890396 8.470666 6.393383 4.055660 47 H 5.354491 6.961456 8.862519 7.537758 5.147867 48 H 6.693426 8.112302 9.930212 8.103177 5.716252 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951108 4.496249 0.000000 45 H 4.572982 7.182441 6.060080 1.771719 0.000000 46 H 3.492030 6.395900 6.057938 4.764046 4.401444 47 H 4.896173 6.880267 5.993625 4.925799 4.822363 48 H 3.557670 5.141866 4.557523 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208457573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000001 -0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1285 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1354 737. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000046 -0.000000626 -0.000000573 2 9 0.000000084 -0.000000092 -0.000000113 3 9 0.000000708 0.000000846 0.000000404 4 8 0.000000202 0.000000177 0.000000110 5 7 -0.000000489 0.000000245 0.000000210 6 7 -0.000000271 0.000000143 0.000000712 7 7 -0.000000548 0.000000128 0.000000609 8 7 0.000000043 -0.000000141 -0.000000249 9 7 -0.000000455 -0.000000130 0.000000013 10 6 -0.000000514 0.000000614 0.000000842 11 6 -0.000000121 0.000000454 0.000000513 12 6 -0.000000304 -0.000000146 0.000000091 13 6 0.000000090 0.000000071 0.000000018 14 6 0.000000204 -0.000000131 -0.000000241 15 6 0.000000491 -0.000000028 -0.000000389 16 6 -0.000000037 -0.000000266 -0.000000393 17 6 -0.000000205 -0.000000630 -0.000000530 18 6 -0.000000153 -0.000000454 -0.000000208 19 6 -0.000000003 -0.000000380 0.000000341 20 6 -0.000000184 -0.000000341 -0.000000258 21 6 -0.000000410 -0.000000502 -0.000000366 22 6 -0.000000653 -0.000000381 -0.000000128 23 6 -0.000000375 -0.000000202 -0.000000158 24 6 -0.000000068 -0.000000050 -0.000000259 25 6 -0.000000108 -0.000000086 -0.000000092 26 6 0.000000219 0.000000263 0.000000079 27 6 0.000000448 0.000000478 0.000000201 28 6 0.000000559 0.000000605 0.000000254 29 6 0.000000515 0.000000528 0.000000184 30 6 0.000000366 0.000000270 0.000000060 31 6 0.000000221 0.000000154 -0.000000005 32 1 -0.000000597 0.000000453 0.000000900 33 1 -0.000000257 0.000000220 0.000000505 34 1 0.000000116 0.000000125 0.000000074 35 1 0.000000132 -0.000000230 -0.000000348 36 1 -0.000000309 -0.000000803 -0.000000625 37 1 -0.000000503 -0.000000709 -0.000000362 38 1 -0.000000580 -0.000000630 -0.000000171 39 1 0.000000086 0.000000075 0.000000091 40 1 0.000000135 0.000000003 -0.000000075 41 1 0.000000447 0.000000550 0.000000269 42 1 0.000000636 0.000000641 0.000000245 43 1 0.000000337 0.000000211 -0.000000002 44 1 -0.000000277 -0.000000083 0.000000012 45 1 -0.000000346 -0.000000154 0.000000094 46 1 0.000000574 0.000000069 -0.000000323 47 1 0.000000574 -0.000000186 -0.000000591 48 1 0.000000627 0.000000058 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000900 RMS 0.000000375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000078 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 84 DE= 5.87D-11 DEPred=-1.16D-12 R=-5.04D+01 Trust test=-5.04D+01 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00164 0.00190 0.00298 0.00407 0.00789 Eigenvalues --- 0.01014 0.01099 0.01400 0.01499 0.01659 Eigenvalues --- 0.01821 0.01942 0.01982 0.02124 0.02127 Eigenvalues --- 0.02177 0.02182 0.02197 0.02216 0.02226 Eigenvalues --- 0.02233 0.02241 0.02248 0.02253 0.02264 Eigenvalues --- 0.02275 0.02281 0.02301 0.02304 0.02362 Eigenvalues --- 0.02511 0.02576 0.02691 0.03224 0.03489 Eigenvalues --- 0.03966 0.04761 0.04961 0.05082 0.05314 Eigenvalues --- 0.05583 0.05703 0.05993 0.06394 0.06602 Eigenvalues --- 0.07305 0.08151 0.08371 0.09495 0.12615 Eigenvalues --- 0.14538 0.15598 0.15897 0.15977 0.16001 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16013 Eigenvalues --- 0.16029 0.16064 0.16512 0.16991 0.17545 Eigenvalues --- 0.18936 0.19767 0.20534 0.21355 0.22035 Eigenvalues --- 0.22312 0.23032 0.23093 0.23584 0.23720 Eigenvalues --- 0.24064 0.24666 0.24790 0.24951 0.25029 Eigenvalues --- 0.25037 0.25189 0.25859 0.26254 0.26440 Eigenvalues --- 0.27983 0.28975 0.29507 0.30405 0.31108 Eigenvalues --- 0.32535 0.33425 0.33977 0.34329 0.34616 Eigenvalues --- 0.34733 0.34979 0.34996 0.35074 0.35443 Eigenvalues --- 0.35504 0.35533 0.35577 0.35608 0.35659 Eigenvalues --- 0.35808 0.35932 0.36105 0.36246 0.36845 Eigenvalues --- 0.39351 0.39618 0.40342 0.42264 0.42823 Eigenvalues --- 0.43424 0.44340 0.45322 0.46102 0.46944 Eigenvalues --- 0.47153 0.47261 0.47524 0.47697 0.48215 Eigenvalues --- 0.48272 0.48702 0.50154 0.51970 0.52354 Eigenvalues --- 0.53125 0.53953 0.55512 0.59353 0.62836 Eigenvalues --- 0.66084 1.06608 1.30442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.15041807D-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= 1.64002007D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 0.00000 0.00000 2.88267 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64122 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 -0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15073 A12 1.92950 0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 -0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20805 0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92415 A19 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92442 A23 1.86680 0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 -0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88258 A30 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 0.00000 0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 0.00000 0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 -0.00000 0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 0.00000 0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 -0.00000 0.00000 0.00000 0.00000 2.09137 A57 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A58 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A59 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A61 2.09133 -0.00000 0.00000 0.00000 0.00000 2.09133 A62 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 -0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A66 2.10458 0.00000 0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 -0.00000 0.00000 0.00000 0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A70 2.08900 0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A73 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07425 A74 2.13868 0.00000 0.00000 -0.00000 -0.00000 2.13868 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09652 0.00000 0.00000 -0.00000 -0.00000 2.09652 A77 2.12373 -0.00000 0.00000 0.00000 0.00000 2.12373 A78 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07881 A79 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A80 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A81 2.07909 -0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05299 0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A84 3.14007 0.00000 0.00000 -0.00000 -0.00000 3.14007 A85 3.14369 0.00000 0.00000 0.00000 0.00000 3.14369 D1 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D2 3.11414 -0.00000 0.00000 -0.00001 -0.00001 3.11413 D3 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11223 0.00000 0.00000 -0.00000 -0.00000 -3.11223 D5 1.22002 0.00000 0.00000 -0.00001 -0.00001 1.22001 D6 -0.89177 -0.00000 0.00000 -0.00001 -0.00001 -0.89179 D7 -2.98790 -0.00000 0.00000 -0.00001 -0.00001 -2.98791 D8 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D9 3.11247 0.00000 0.00000 -0.00001 -0.00001 3.11246 D10 -0.00368 0.00000 0.00000 0.00000 0.00000 -0.00368 D11 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D12 -3.11005 0.00000 0.00000 0.00001 0.00001 -3.11004 D13 0.03827 -0.00000 0.00000 0.00001 0.00001 0.03828 D14 -1.58199 -0.00000 0.00000 -0.00002 -0.00002 -1.58201 D15 2.55835 -0.00000 0.00000 -0.00002 -0.00002 2.55833 D16 0.51660 -0.00000 0.00000 -0.00002 -0.00002 0.51657 D17 1.52097 -0.00000 0.00000 -0.00004 -0.00004 1.52093 D18 -0.62188 -0.00000 0.00000 -0.00004 -0.00004 -0.62192 D19 -2.66364 -0.00000 0.00000 -0.00004 -0.00004 -2.66367 D20 -0.00033 -0.00000 0.00000 -0.00001 -0.00001 -0.00034 D21 3.13415 0.00000 0.00000 -0.00000 -0.00000 3.13415 D22 -0.00178 0.00000 0.00000 0.00001 0.00001 -0.00178 D23 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D24 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D25 3.13777 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D26 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00612 D27 -3.12042 0.00000 0.00000 0.00002 0.00002 -3.12041 D28 0.01198 -0.00000 0.00000 -0.00000 -0.00000 0.01197 D29 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D30 0.89624 -0.00000 0.00000 -0.00004 -0.00004 0.89620 D31 3.01447 -0.00000 0.00000 -0.00004 -0.00004 3.01444 D32 -1.15066 -0.00000 0.00000 -0.00004 -0.00004 -1.15069 D33 3.02707 -0.00000 0.00000 -0.00004 -0.00004 3.02704 D34 -1.13788 -0.00000 0.00000 -0.00003 -0.00003 -1.13791 D35 0.98018 -0.00000 0.00000 -0.00003 -0.00003 0.98015 D36 -1.16550 -0.00000 0.00000 -0.00004 -0.00004 -1.16554 D37 0.95274 -0.00000 0.00000 -0.00004 -0.00004 0.95270 D38 3.07079 -0.00000 0.00000 -0.00004 -0.00004 3.07076 D39 -1.04190 -0.00000 0.00000 -0.00001 -0.00001 -1.04191 D40 1.08789 -0.00000 0.00000 -0.00001 -0.00001 1.08788 D41 -3.13039 -0.00000 0.00000 -0.00001 -0.00001 -3.13040 D42 3.12659 -0.00000 0.00000 -0.00002 -0.00002 3.12658 D43 -1.02681 -0.00000 0.00000 -0.00002 -0.00002 -1.02682 D44 1.03810 -0.00000 0.00000 -0.00002 -0.00002 1.03808 D45 1.01736 -0.00000 0.00000 -0.00001 -0.00001 1.01735 D46 -3.13603 -0.00000 0.00000 -0.00002 -0.00002 -3.13605 D47 -1.07113 0.00000 0.00000 -0.00002 -0.00002 -1.07114 D48 -0.01728 -0.00000 0.00000 -0.00000 -0.00000 -0.01729 D49 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D50 2.06179 -0.00000 0.00000 -0.00000 -0.00000 2.06179 D51 -1.06103 -0.00000 0.00000 -0.00000 -0.00000 -1.06104 D52 -2.11156 0.00000 0.00000 -0.00000 -0.00000 -2.11157 D53 1.04880 -0.00000 0.00000 -0.00000 -0.00000 1.04879 D54 0.99815 0.00000 0.00000 -0.00001 -0.00001 0.99814 D55 3.09382 0.00000 0.00000 -0.00001 -0.00001 3.09381 D56 -1.09639 0.00000 0.00000 -0.00001 -0.00001 -1.09640 D57 -1.14602 -0.00000 0.00000 -0.00001 -0.00001 -1.14603 D58 0.94965 -0.00000 0.00000 -0.00001 -0.00001 0.94964 D59 3.04262 -0.00000 0.00000 -0.00001 -0.00001 3.04261 D60 3.07459 -0.00000 0.00000 -0.00001 -0.00001 3.07458 D61 -1.11293 -0.00000 0.00000 -0.00001 -0.00001 -1.11294 D62 0.98004 -0.00000 0.00000 -0.00001 -0.00001 0.98004 D63 2.37882 0.00000 0.00000 0.00004 0.00004 2.37885 D64 -0.79242 -0.00000 0.00000 0.00002 0.00002 -0.79240 D65 -1.75306 0.00000 0.00000 0.00004 0.00004 -1.75302 D66 1.35889 -0.00000 0.00000 0.00002 0.00002 1.35891 D67 0.31798 0.00000 0.00000 0.00003 0.00003 0.31802 D68 -2.85325 -0.00000 0.00000 0.00002 0.00002 -2.85323 D69 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D70 -3.13874 0.00000 0.00000 0.00000 0.00000 -3.13873 D71 3.10508 -0.00000 0.00000 0.00000 0.00000 3.10508 D72 -0.02148 0.00000 0.00000 0.00000 0.00000 -0.02148 D73 2.84623 0.00000 0.00000 0.00004 0.00004 2.84627 D74 -0.29869 0.00000 0.00000 0.00004 0.00004 -0.29865 D75 -0.31114 0.00000 0.00000 0.00004 0.00004 -0.31109 D76 2.82713 -0.00000 0.00000 0.00004 0.00004 2.82717 D77 3.12659 -0.00000 0.00000 -0.00000 -0.00000 3.12659 D78 -0.03414 -0.00000 0.00000 0.00000 0.00000 -0.03414 D79 -0.01171 -0.00000 0.00000 0.00000 0.00000 -0.01171 D80 3.11074 0.00000 0.00000 0.00000 0.00000 3.11074 D81 -3.12970 0.00000 0.00000 0.00000 0.00000 -3.12970 D82 0.00539 0.00000 0.00000 -0.00000 -0.00000 0.00539 D83 0.00864 0.00000 0.00000 -0.00000 -0.00000 0.00864 D84 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D85 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D86 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D87 -3.11616 -0.00000 0.00000 -0.00000 -0.00000 -3.11616 D88 0.01612 -0.00000 0.00000 -0.00000 -0.00000 0.01612 D89 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D90 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D91 0.00825 0.00000 0.00000 -0.00000 -0.00000 0.00825 D92 -3.13042 -0.00000 0.00000 -0.00000 -0.00000 -3.13042 D93 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D94 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D95 -0.00493 -0.00000 0.00000 0.00000 0.00000 -0.00493 D96 3.13918 0.00000 0.00000 -0.00000 -0.00000 3.13918 D97 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13864 -0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D105 -0.01440 0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D109 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00027 D116 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14105 D119 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.180209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972962 7.928190 6.664839 2 9 0 -2.016174 10.804516 2.820247 3 9 0 2.344728 9.414204 -0.075973 4 8 0 1.087809 8.427485 4.442856 5 7 0 1.127873 11.183914 5.098884 6 7 0 2.113199 10.903746 5.981290 7 7 0 2.743779 12.571402 4.596220 8 7 0 -0.486059 7.382827 6.488531 9 7 0 3.760070 4.253340 12.002129 10 6 0 3.054934 11.758978 5.639524 11 6 0 1.526779 12.177193 4.283529 12 6 0 -0.105723 10.428718 5.104384 13 6 0 -0.056841 9.192890 4.166629 14 6 0 -1.345905 8.330544 4.365789 15 6 0 -1.351048 7.105491 3.440801 16 6 0 -1.469463 7.876137 5.796978 17 6 0 -2.189804 7.236946 8.030570 18 6 0 -0.870085 7.019982 7.764926 19 6 0 2.981427 4.724927 11.288160 20 6 0 0.124263 6.439281 8.684709 21 6 0 -0.111600 6.383485 10.062078 22 6 0 0.818871 5.820883 10.917618 23 6 0 2.013461 5.308007 10.404186 24 6 0 2.264039 5.367406 9.031238 25 6 0 1.324923 5.929190 8.183002 26 6 0 0.055920 9.654897 2.717214 27 6 0 1.166434 9.314372 1.949503 28 6 0 1.262908 9.758360 0.642230 29 6 0 0.289377 10.541606 0.048749 30 6 0 -0.823604 10.889355 0.803599 31 6 0 -0.916913 10.443656 2.108403 32 1 0 3.998556 11.804234 6.164416 33 1 0 0.904418 12.576019 3.495459 34 1 0 0.953496 8.014749 5.316080 35 1 0 -2.208366 8.957954 4.130516 36 1 0 -2.739668 7.013030 8.931709 37 1 0 -1.023542 6.799191 10.475480 38 1 0 0.630513 5.783435 11.984212 39 1 0 3.191788 4.971301 8.635002 40 1 0 1.514512 5.971178 7.117717 41 1 0 1.950157 8.707153 2.381147 42 1 0 0.405458 10.868340 -0.977367 43 1 0 -1.620082 11.499963 0.395463 44 1 0 -0.926487 11.086881 4.818629 45 1 0 -0.258475 10.105085 6.133474 46 1 0 -0.459464 6.501185 3.614688 47 1 0 -2.233452 6.489541 3.627007 48 1 0 -1.363333 7.411843 2.393489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895874 0.000000 3 F 8.713473 5.416505 0.000000 4 O 4.655788 4.232948 4.793045 0.000000 5 N 5.465235 3.901430 5.602835 2.833703 0.000000 6 N 5.932133 5.201323 6.242017 3.090319 1.352037 7 N 7.649818 5.378951 5.653011 4.465176 2.188366 8 N 2.552096 5.244570 7.431862 2.784449 4.357081 9 N 9.344780 12.672406 13.210537 9.039197 10.129961 10 C 7.215382 5.880089 6.218461 4.049745 2.082440 11 C 6.631164 4.071603 5.225745 3.778676 1.345561 12 C 4.112021 3.001388 5.819798 2.422203 1.446413 13 C 4.042806 2.872119 4.880184 1.404410 2.497363 14 C 2.845142 2.993076 5.875743 2.436862 3.846911 15 C 3.701602 3.809235 5.599699 2.949543 5.052506 16 C 1.736779 4.211321 7.169746 2.945720 4.263200 17 C 1.719412 6.317054 9.540361 5.003182 5.931300 18 C 2.541087 6.331356 8.806079 4.104944 5.332724 19 C 8.190894 11.560406 12.310087 8.009552 9.135717 20 C 3.986167 7.617655 9.514735 4.782749 6.031328 21 C 4.702631 8.695806 10.862730 6.098539 7.015248 22 C 6.074937 9.921768 11.666158 6.984929 7.919295 23 C 6.761101 10.196357 11.260743 6.791571 7.965976 24 C 6.291553 9.298322 9.966162 5.639224 7.112387 25 C 4.977211 7.980656 9.021974 4.504042 6.096125 26 C 5.266819 2.371880 3.619181 2.355668 3.026438 27 C 6.425767 3.620458 2.345400 2.647557 3.662686 28 C 7.587090 4.073153 1.343352 4.030713 4.681047 29 C 7.825947 3.614677 2.347565 4.941172 5.159409 30 C 6.909585 2.344416 3.603893 4.791502 4.726996 31 C 5.596071 1.358424 4.058273 3.678793 3.697581 32 H 7.992259 6.954126 6.884029 4.778980 3.124256 33 H 6.832376 3.481952 4.982639 4.259287 2.135149 34 H 4.152555 4.778171 5.741798 0.975146 3.181381 35 H 2.840390 2.272341 6.215576 3.353166 4.125909 36 H 2.455737 7.228332 10.618619 6.066306 6.858914 37 H 4.426721 8.696582 11.380541 6.595582 7.263757 38 H 6.773532 10.779353 12.710983 8.004509 8.764718 39 H 7.115397 9.744775 9.815192 5.826322 7.440459 40 H 4.916545 7.368525 8.018284 3.656556 5.603373 41 H 6.572207 4.508162 2.587092 2.252222 3.767836 42 H 8.857850 4.504469 2.586076 5.983493 6.127177 43 H 7.341180 2.553451 4.504705 5.757967 5.456493 44 H 4.192121 2.293616 6.120116 3.357227 2.075657 45 H 3.519895 3.815257 6.768399 2.735875 2.038678 46 H 4.202075 4.644690 5.474501 2.605868 5.162405 47 H 3.441658 4.395121 6.574607 3.930905 5.958361 48 H 4.593685 3.481172 4.884406 3.352541 5.268186 6 7 8 9 10 6 N 0.000000 7 N 2.257682 0.000000 8 N 4.405712 6.397968 0.000000 9 N 9.120887 11.183492 7.630404 0.000000 10 C 1.317228 1.358430 5.692990 9.864815 0.000000 11 C 2.201806 1.316914 5.647964 11.285027 2.085397 12 C 2.432742 3.601248 3.367190 10.032873 3.470694 13 C 3.305918 4.409349 2.975195 10.018135 4.293876 14 C 4.603978 5.896057 2.478616 10.050287 5.722232 15 C 5.734268 6.926671 3.180217 10.370855 6.775101 16 C 4.694236 6.421739 1.299494 8.886877 5.964177 17 C 6.013386 8.036879 2.302589 7.750883 7.326197 18 C 5.212002 7.342954 1.381418 6.859049 6.510084 19 C 8.191123 10.315315 6.490326 1.156906 9.021662 20 C 5.585319 7.821797 2.466976 5.385416 6.794200 21 C 6.483465 8.736081 3.729496 4.826090 7.647343 22 C 7.202646 9.446419 4.874353 3.504856 8.253437 23 C 7.133319 9.328598 5.087713 2.591600 8.087132 24 C 6.322657 8.473317 4.253271 3.507912 7.278835 25 C 5.496828 7.680959 2.874708 4.829508 6.591559 26 C 4.055393 4.388764 4.436088 11.362535 4.686271 27 C 4.435964 4.483455 5.202343 11.549731 4.812357 28 C 5.526343 5.073482 6.548380 12.868115 5.673339 29 C 6.217115 5.551905 7.214567 13.945297 6.355082 30 C 5.952605 5.471697 6.687908 13.800501 6.259829 31 C 4.938878 4.910926 5.360954 12.572987 5.474893 32 H 2.097375 2.149942 6.306002 9.547344 1.080732 33 H 3.230636 2.143582 6.153142 12.238676 3.144724 34 H 3.183350 4.948373 1.961195 8.168741 4.305799 35 H 5.087966 6.147977 3.317771 10.941569 6.150217 36 H 6.884255 8.930854 3.344342 7.699998 8.181682 37 H 6.847208 9.059626 4.065130 5.629828 8.038652 38 H 8.028138 10.253039 5.831577 3.483624 9.046546 39 H 6.587825 8.618237 4.893808 3.489407 7.420524 40 H 5.097070 7.171611 2.528026 5.643667 6.169002 41 H 4.220502 4.524246 4.955764 10.755257 4.599042 42 H 7.165231 6.279573 8.287535 14.949213 7.183049 43 H 6.744949 6.151229 7.440584 14.702867 7.030152 44 H 3.259603 3.965365 4.086877 10.966485 4.120351 45 H 2.507162 4.178444 2.754732 9.210469 3.736044 46 H 5.621561 6.933376 3.006156 9.654349 6.640432 47 H 6.627310 7.918411 3.469822 10.538766 7.732026 48 H 6.095242 6.952801 4.188057 11.338049 6.996814 11 12 13 14 15 11 C 0.000000 12 C 2.529038 0.000000 13 C 3.380471 1.552109 0.000000 14 C 4.801645 2.546744 1.563647 0.000000 15 C 5.891880 3.919461 2.561061 1.535052 0.000000 16 C 5.455921 2.975758 2.527325 1.506669 2.481831 17 C 7.229064 4.805556 4.827555 3.916471 4.667630 18 C 6.667977 4.391151 4.281429 3.673977 4.351631 19 C 10.330399 8.961184 8.939238 8.924432 9.274614 20 C 7.366212 5.365373 5.294167 4.938758 5.488073 21 C 8.345237 6.398647 6.530856 6.145100 6.774868 22 C 9.214931 7.475339 7.596917 7.342418 7.890598 23 C 9.213307 7.668150 7.634499 7.542102 7.939747 24 C 8.334117 6.830288 6.609480 6.601385 6.880608 25 C 7.367780 5.636523 5.356516 5.241272 5.570724 26 C 3.313419 2.514658 1.525441 2.537090 3.000435 27 C 3.711236 3.579584 2.535115 3.621906 3.666175 28 C 4.379434 4.715225 3.805639 4.765444 4.658592 29 C 4.705281 5.072307 4.346935 5.118572 5.099402 30 C 4.392350 4.384551 3.843942 4.416957 4.642268 31 C 3.702426 3.103893 2.557427 3.121709 3.620373 32 H 3.128340 4.456548 5.220777 6.623054 7.623288 33 H 1.080486 2.867042 3.580510 4.883184 5.917499 34 H 4.326749 2.644618 1.931329 2.507991 3.107143 35 H 4.933379 2.744571 2.164615 1.092171 2.154605 36 H 8.153327 5.766542 5.886878 4.952378 5.664529 37 H 8.588790 6.547101 6.816590 6.306923 7.048956 38 H 10.049077 8.333830 8.556368 8.272506 8.869288 39 H 8.580936 7.288501 6.952824 7.078230 7.223008 40 H 6.822566 5.152508 4.643005 4.617543 4.797688 41 H 3.979885 3.821838 2.729822 3.865833 3.819181 42 H 5.536017 6.119008 5.429691 6.169035 6.063378 43 H 5.047617 5.061105 4.689137 5.087621 5.353303 44 H 2.737449 1.090178 2.183710 2.824600 4.234398 45 H 3.301979 1.089540 2.177438 2.730606 4.176335 46 H 6.050585 4.215429 2.777053 2.167137 1.091028 47 H 6.849800 4.714551 3.512396 2.173208 1.092110 48 H 5.885029 4.246418 2.832504 2.175841 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432364 0.000000 18 C 2.228245 1.363561 0.000000 19 C 7.739098 6.607856 5.702158 0.000000 20 C 3.597709 2.533590 1.473752 4.228517 0.000000 21 C 4.718356 3.028919 2.501467 3.717648 1.398532 22 C 5.973399 4.403680 3.772251 2.452565 2.418838 23 C 6.320792 5.198297 4.267481 1.434696 2.793823 24 C 5.540145 4.932873 3.762617 2.453798 2.418189 25 C 4.158402 3.753234 2.486499 3.719713 1.397671 26 C 3.869848 6.254720 5.768852 10.311368 6.779074 27 C 4.880526 7.249787 6.575012 10.562563 7.396977 28 C 6.130256 8.536178 7.923457 11.900613 8.774638 29 C 6.575741 8.987580 8.560700 12.938519 9.562225 30 C 5.867746 8.211924 7.964563 12.743800 9.100192 31 C 4.528028 6.853853 6.612109 11.496471 7.769611 32 H 6.742713 7.914446 7.011017 8.797949 7.081295 33 H 5.746407 7.658143 7.228192 11.255213 8.074436 34 H 2.474106 4.225372 3.211208 7.113451 3.810169 35 H 2.119765 4.262938 4.330782 9.802263 5.703118 36 H 3.490690 1.079138 2.203808 6.596909 2.931263 37 H 4.821519 2.743971 2.723858 4.582881 2.157280 38 H 6.860843 5.069336 4.645774 2.670528 3.401932 39 H 6.182210 5.870266 4.631733 2.672864 3.401051 40 H 3.778535 4.019631 2.684246 4.593210 2.146480 41 H 4.904313 7.156590 6.307566 9.811042 6.943488 42 H 7.639394 10.053126 9.636625 13.957804 10.632560 43 H 6.506240 8.763148 8.656888 13.628128 9.867363 44 H 3.400127 5.170545 5.022302 9.879327 6.136028 45 H 2.558892 3.944012 3.543101 8.124892 4.482567 46 H 2.770014 4.799524 4.202646 8.595173 5.103889 47 H 2.686095 4.466754 4.388908 9.434093 5.580475 48 H 3.436650 5.700029 5.408251 10.257272 6.537451 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397748 0.000000 24 C 2.781853 2.419211 1.396891 0.000000 25 C 2.408507 2.783153 2.406992 1.384574 0.000000 26 C 8.042215 9.084513 9.045272 7.945141 6.735436 27 C 8.719940 9.630802 9.394151 8.181335 7.095145 28 C 10.100129 11.012924 10.754755 9.521460 8.457520 29 C 10.849771 11.861614 11.730222 10.552571 9.408125 30 C 10.321300 11.431557 11.461747 10.378800 9.147403 31 C 8.966296 10.098773 10.187344 9.154911 7.893477 32 H 7.840260 8.276703 8.007323 7.256719 6.763072 33 H 9.082966 10.036315 10.088830 9.190078 8.144337 34 H 5.130298 6.017342 5.859932 4.746404 3.564654 35 H 6.797629 8.066606 8.396718 7.543973 6.170915 36 H 2.929301 4.245968 5.259993 5.268308 4.272724 37 H 1.084136 2.132383 3.384095 3.865752 3.395239 38 H 2.146017 1.083745 2.152918 3.400226 3.866864 39 H 3.865642 3.400421 2.152171 1.083800 2.146402 40 H 3.388732 3.865973 3.389635 2.141937 1.082839 41 H 8.285348 9.081944 8.713631 7.448231 6.462935 42 H 11.926886 12.928201 12.768818 11.570945 10.447630 43 H 11.040712 12.203122 12.317365 11.281457 10.017601 44 H 7.090821 8.244675 8.557869 7.787036 6.556648 45 H 5.413484 6.511765 6.812682 6.099649 4.913839 46 H 6.457840 7.445114 7.323681 6.167814 4.937683 47 H 6.776699 7.932010 8.084705 7.119854 5.808022 48 H 7.837832 8.941696 8.944279 7.835640 6.553124 26 27 28 29 30 26 C 0.000000 27 C 1.392328 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821606 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392550 2.375050 2.714942 2.388913 1.381980 32 H 5.661027 5.655601 6.493374 7.263169 7.268327 33 H 3.139836 3.618974 4.025994 4.049311 3.616214 34 H 3.201535 3.614996 4.998078 5.879697 5.637722 35 H 2.758648 4.033996 4.985833 5.040585 4.088550 36 H 7.308538 8.324963 9.605880 10.026612 9.206702 37 H 8.337325 9.155021 10.520330 11.155544 10.503080 38 H 10.059603 10.651296 12.034970 12.853476 12.377034 39 H 8.172512 8.225583 9.514248 10.638422 10.605545 40 H 5.921293 6.165107 7.505864 8.506473 8.338065 41 H 2.144596 1.081320 2.145036 3.400513 3.865800 42 H 3.904427 3.400069 2.142514 1.083117 2.163995 43 H 3.406432 3.867366 3.377233 2.164415 1.083419 44 H 2.726104 3.969129 4.899053 4.952515 4.021201 45 H 3.460108 4.490123 5.708642 6.124915 5.416827 46 H 3.319184 3.651083 4.734054 5.440743 5.224065 47 H 4.011038 4.727887 5.640799 5.965554 5.414579 48 H 2.674017 3.196320 3.933217 4.245548 3.861625 31 32 33 34 35 31 C 0.000000 32 H 6.516459 0.000000 33 H 3.128601 4.158446 0.000000 34 H 4.437026 4.934801 4.911441 0.000000 35 H 2.822073 7.124882 4.814885 3.506076 0.000000 36 H 7.851696 8.718785 8.589473 5.264568 5.207348 37 H 9.126964 8.298024 9.263341 5.657356 6.806074 38 H 11.029224 9.025727 10.875346 7.038968 8.934056 39 H 9.456457 7.310516 9.459319 5.028695 8.083654 40 H 7.141996 6.411225 7.557573 2.781514 5.630633 41 H 3.363022 5.301035 4.159734 3.175939 4.518463 42 H 3.383932 8.049305 4.813657 6.931868 6.047488 43 H 2.131759 8.058691 4.140166 6.556103 4.556150 44 H 2.785525 5.155753 2.705647 3.635902 2.578573 45 H 4.092599 4.583708 3.796968 2.550787 3.021560 46 H 4.245142 7.382235 6.227199 2.679938 3.059485 47 H 4.435590 8.574517 6.848997 3.916103 2.519368 48 H 3.077735 7.890681 5.746804 3.777926 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318198 0.000000 38 H 4.710393 2.458441 0.000000 39 H 6.280038 4.949501 4.293821 0.000000 40 H 4.740683 4.289744 4.949694 2.472885 0.000000 41 H 8.232520 8.831842 10.124645 7.389786 5.487299 42 H 11.088057 12.237962 13.925136 11.616210 9.525890 43 H 9.708426 11.138216 13.116515 11.561467 9.251046 44 H 6.066409 7.098850 9.049661 8.302121 6.116756 45 H 4.852550 5.510651 7.327898 6.672159 4.604499 46 H 5.807928 6.890389 8.470663 6.393414 4.055700 47 H 5.354453 6.961419 8.862492 7.537792 5.147912 48 H 6.693405 8.112298 9.930211 8.103200 5.716278 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527137 0.000000 44 H 4.458643 5.951084 4.496233 0.000000 45 H 4.572990 7.182439 6.060069 1.771717 0.000000 46 H 3.492019 6.395866 6.057906 4.764052 4.401452 47 H 4.896178 6.880260 5.993615 4.925815 4.822352 48 H 3.557695 5.141854 4.557495 4.424708 4.739383 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771328 1.768986 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308870 0.0724180 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209095043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000021 -0.000012 0.000014 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3500. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2746 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2964 2787. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 5 cycles NFock= 5 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 0.000000602 -0.000000762 -0.000000363 2 9 0.000000348 -0.000000205 -0.000000012 3 9 0.000000891 0.000000848 0.000000247 4 8 -0.000000183 0.000000203 0.000000025 5 7 0.000000173 0.000000355 0.000000421 6 7 -0.000000699 0.000000394 0.000000625 7 7 -0.000000399 0.000001305 0.000001118 8 7 -0.000000159 -0.000000236 -0.000000218 9 7 -0.000000614 0.000000034 -0.000000140 10 6 -0.000001050 -0.000000577 0.000000140 11 6 -0.000000155 -0.000000326 0.000000945 12 6 -0.000000444 -0.000000712 0.000000228 13 6 0.000000432 0.000000763 -0.000000784 14 6 0.000000847 -0.000000581 0.000000029 15 6 0.000001000 0.000000328 -0.000000156 16 6 0.000000238 -0.000000559 -0.000000487 17 6 -0.000000504 -0.000000716 -0.000000218 18 6 -0.000000209 -0.000000220 -0.000000530 19 6 -0.000000134 -0.000000402 0.000000286 20 6 0.000000064 -0.000000483 0.000000098 21 6 -0.000000263 -0.000000448 -0.000000808 22 6 0.000000389 -0.000000805 -0.000000597 23 6 -0.000000782 0.000000055 -0.000000194 24 6 -0.000000171 -0.000000039 0.000000587 25 6 -0.000000582 -0.000000048 0.000000127 26 6 0.000000013 0.000000381 0.000000221 27 6 0.000000691 0.000000433 -0.000000155 28 6 -0.000000012 0.000000498 0.000000683 29 6 0.000000948 0.000000756 0.000000050 30 6 0.000000485 0.000000240 -0.000000070 31 6 -0.000000042 -0.000000045 0.000000410 32 1 -0.000000595 0.000000562 0.000000793 33 1 -0.000000503 0.000000324 0.000000231 34 1 -0.000000212 -0.000000198 0.000000395 35 1 0.000000146 0.000000083 -0.000000698 36 1 -0.000000300 -0.000000808 -0.000000483 37 1 -0.000000702 -0.000000586 -0.000000432 38 1 -0.000000545 -0.000000616 -0.000000351 39 1 -0.000000148 0.000000129 0.000000164 40 1 0.000000049 0.000000075 -0.000000294 41 1 0.000000334 0.000000592 0.000000067 42 1 0.000000558 0.000000632 0.000000259 43 1 0.000000346 0.000000208 -0.000000097 44 1 -0.000000448 0.000000165 -0.000000102 45 1 -0.000000018 0.000000080 0.000000306 46 1 0.000000365 0.000000155 -0.000000366 47 1 0.000000312 -0.000000373 -0.000000534 48 1 0.000000643 0.000000149 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001305 RMS 0.000000476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000901 RMS 0.000000215 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 85 DE= 8.69D-11 DEPred=-4.18D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00191 0.00275 0.00320 0.00391 0.00773 Eigenvalues --- 0.01012 0.01162 0.01417 0.01559 0.01661 Eigenvalues --- 0.01820 0.01921 0.01954 0.02123 0.02127 Eigenvalues --- 0.02177 0.02182 0.02208 0.02226 0.02227 Eigenvalues --- 0.02233 0.02243 0.02249 0.02254 0.02264 Eigenvalues --- 0.02276 0.02285 0.02301 0.02305 0.02366 Eigenvalues --- 0.02512 0.02603 0.02713 0.03246 0.03510 Eigenvalues --- 0.04190 0.04792 0.04943 0.05066 0.05363 Eigenvalues --- 0.05580 0.05675 0.05994 0.06490 0.06666 Eigenvalues --- 0.07282 0.08189 0.08379 0.09510 0.12709 Eigenvalues --- 0.15036 0.15594 0.15897 0.15981 0.16001 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16014 Eigenvalues --- 0.16030 0.16068 0.16506 0.17032 0.17572 Eigenvalues --- 0.19131 0.19699 0.20849 0.21562 0.22036 Eigenvalues --- 0.22298 0.23025 0.23090 0.23588 0.23699 Eigenvalues --- 0.24056 0.24666 0.24839 0.24953 0.25028 Eigenvalues --- 0.25041 0.25224 0.25859 0.26235 0.26596 Eigenvalues --- 0.28110 0.28945 0.29504 0.30489 0.31098 Eigenvalues --- 0.32599 0.33541 0.33778 0.34309 0.34618 Eigenvalues --- 0.34732 0.34970 0.34999 0.35063 0.35407 Eigenvalues --- 0.35485 0.35533 0.35572 0.35600 0.35659 Eigenvalues --- 0.35810 0.35938 0.36106 0.36220 0.36789 Eigenvalues --- 0.39298 0.39446 0.40466 0.42300 0.42812 Eigenvalues --- 0.43389 0.44229 0.45544 0.46103 0.46937 Eigenvalues --- 0.47155 0.47254 0.47556 0.47760 0.48195 Eigenvalues --- 0.48282 0.48663 0.50179 0.51969 0.52421 Eigenvalues --- 0.53121 0.53966 0.55558 0.59448 0.62910 Eigenvalues --- 0.65915 1.07892 1.30435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.19576723D-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= 1.91160367D-03 Quartic linear search produced a step of -0.83195. Iteration 1 RMS(Cart)= 0.00005431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18623 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88267 -0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R34 2.64122 -0.00000 -0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 -0.00000 0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 -0.00000 0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15073 -0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14562 -0.00000 -0.00000 0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 -0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 0.00000 1.96770 A16 1.90275 -0.00000 -0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 -0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92442 -0.00000 -0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 -0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 -0.00000 0.00000 -0.00000 0.00000 1.91266 A26 1.92729 0.00000 -0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 -0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 0.00000 -0.00000 1.93363 A29 1.88258 -0.00000 -0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 -0.00000 0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 -0.00000 0.00000 1.92118 A34 1.92844 0.00000 -0.00000 0.00000 0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 -0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 0.00000 -0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 -0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 -0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 -0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 -0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 0.00000 -0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 -0.00000 -0.00000 0.00000 -0.00000 2.20697 A48 2.11367 -0.00000 -0.00000 0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 -0.00000 0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A55 2.10104 -0.00000 -0.00000 0.00000 0.00000 2.10104 A56 2.09137 -0.00000 -0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-7.652892D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972942 7.928222 6.664846 2 9 0 -2.016164 10.804503 2.820260 3 9 0 2.344743 9.414228 -0.075970 4 8 0 1.087826 8.427480 4.442862 5 7 0 1.127858 11.183934 5.098868 6 7 0 2.113219 10.903778 5.981239 7 7 0 2.743701 12.571489 4.596189 8 7 0 -0.486052 7.382806 6.488530 9 7 0 3.760035 4.253278 12.002135 10 6 0 3.054915 11.759048 5.639462 11 6 0 1.526706 12.177246 4.283525 12 6 0 -0.105718 10.428704 5.104393 13 6 0 -0.056825 9.192882 4.166633 14 6 0 -1.345884 8.330528 4.365787 15 6 0 -1.351010 7.105472 3.440805 16 6 0 -1.469449 7.876129 5.796976 17 6 0 -2.189793 7.236977 8.030581 18 6 0 -0.870080 7.019983 7.764930 19 6 0 2.981398 4.724876 11.288166 20 6 0 0.124260 6.439270 8.684713 21 6 0 -0.111576 6.383539 10.062089 22 6 0 0.818887 5.820925 10.917629 23 6 0 2.013440 5.307971 10.404191 24 6 0 2.263990 5.367305 9.031235 25 6 0 1.324883 5.929102 8.182999 26 6 0 0.055935 9.654895 2.717220 27 6 0 1.166450 9.314379 1.949506 28 6 0 1.262920 9.758375 0.642236 29 6 0 0.289387 10.541620 0.048759 30 6 0 -0.823596 10.889357 0.803611 31 6 0 -0.916903 10.443651 2.108413 32 1 0 3.998552 11.804324 6.164326 33 1 0 0.904307 12.576069 3.495482 34 1 0 0.953504 8.014731 5.316078 35 1 0 -2.208346 8.957933 4.130500 36 1 0 -2.739656 7.013079 8.931725 37 1 0 -1.023489 6.799308 10.475494 38 1 0 0.630552 5.783526 11.984229 39 1 0 3.191711 4.971139 8.634994 40 1 0 1.514450 5.971041 7.117707 41 1 0 1.950176 8.707161 2.381145 42 1 0 0.405465 10.868360 -0.977355 43 1 0 -1.620078 11.499963 0.395477 44 1 0 -0.926503 11.086849 4.818655 45 1 0 -0.258439 10.105067 6.133486 46 1 0 -0.459430 6.501166 3.614709 47 1 0 -2.233418 6.489522 3.626998 48 1 0 -1.363278 7.411820 2.393492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895840 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655781 4.232946 4.793053 0.000000 5 N 5.465208 3.901397 5.602823 2.833723 0.000000 6 N 5.932140 5.201293 6.241967 3.090322 1.352037 7 N 7.649789 5.378892 5.653011 4.465226 2.188366 8 N 2.552094 5.244565 7.431873 2.784456 4.357114 9 N 9.344776 12.672405 13.210567 9.039208 10.130026 10 C 7.215379 5.880043 6.218416 4.049770 2.082438 11 C 6.631117 4.071547 5.225768 3.778723 1.345561 12 C 4.111982 3.001382 5.819801 2.422203 1.446413 13 C 4.042792 2.872116 4.880185 1.404410 2.497363 14 C 2.845143 2.993072 5.875741 2.436859 3.846912 15 C 3.701624 3.809244 5.599701 2.949533 5.052506 16 C 1.736779 4.211308 7.169750 2.945721 4.263207 17 C 1.719412 6.317028 9.540368 5.003180 5.931291 18 C 2.541084 6.331340 8.806090 4.104946 5.332741 19 C 8.190890 11.560404 12.310116 8.009562 9.135778 20 C 3.986164 7.617644 9.514752 4.782755 6.031362 21 C 4.702630 8.695773 10.862727 6.098522 7.015236 22 C 6.074935 9.921742 11.666160 6.984918 7.919300 23 C 6.761096 10.196352 11.260768 6.791579 7.966031 24 C 6.291546 9.298337 9.966208 5.639256 7.112487 25 C 4.977205 7.980670 9.022017 4.504078 6.096223 26 C 5.266806 2.371879 3.619182 2.355671 3.026421 27 C 6.425762 3.620458 2.345400 2.647564 3.662678 28 C 7.587082 4.073153 1.343353 4.030719 4.681030 29 C 7.825934 3.614677 2.347564 4.941177 5.159380 30 C 6.909564 2.344417 3.603893 4.791505 4.726963 31 C 5.596048 1.358424 4.058272 3.678795 3.697551 32 H 7.992272 6.954080 6.883963 4.779001 3.124255 33 H 6.832305 3.481885 4.982707 4.259342 2.135149 34 H 4.152545 4.778166 5.741805 0.975147 3.181419 35 H 2.840390 2.272331 6.215563 3.353163 4.125903 36 H 2.455739 7.228302 10.618625 6.066304 6.858898 37 H 4.426721 8.696528 11.380518 6.595547 7.263700 38 H 6.773532 10.779316 12.710974 8.004487 8.764696 39 H 7.115390 9.744806 9.815259 5.826371 7.440598 40 H 4.916535 7.368558 8.018349 3.656624 5.603518 41 H 6.572208 4.508162 2.587091 2.252231 3.767842 42 H 8.857836 4.504470 2.586076 5.983499 6.127147 43 H 7.341155 2.553453 4.504704 5.757970 5.456456 44 H 4.192046 2.293613 6.120136 3.357229 2.075655 45 H 3.519875 3.815269 6.768395 2.735861 2.038678 46 H 4.202090 4.644704 5.474525 2.605863 5.162415 47 H 3.441696 4.395121 6.574605 3.930900 5.958362 48 H 4.593708 3.481192 4.884393 3.352520 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405769 6.398022 0.000000 9 N 9.120983 11.183631 7.630402 0.000000 10 C 1.317228 1.358431 5.693054 9.864957 0.000000 11 C 2.201807 1.316914 5.648000 11.285121 2.085396 12 C 2.432743 3.601248 3.367193 10.032885 3.470694 13 C 3.305912 4.409359 2.975201 10.018144 4.293875 14 C 4.603987 5.896061 2.478614 10.050283 5.722240 15 C 5.734267 6.926681 3.180203 10.370832 6.775105 16 C 4.694265 6.421754 1.299494 8.886875 5.964205 17 C 6.013414 8.036879 2.302590 7.750880 7.326223 18 C 5.212052 7.342993 1.381418 6.859047 6.510141 19 C 8.191217 10.315445 6.490324 1.156906 9.021798 20 C 5.585388 7.821867 2.466974 5.385415 6.794287 21 C 6.483487 8.736097 3.729490 4.826091 7.647378 22 C 7.202683 9.446461 4.874347 3.504856 8.253495 23 C 7.133408 9.328712 5.087711 2.591601 8.087256 24 C 6.322795 8.473489 4.253273 3.507912 7.279015 25 C 5.496964 7.681117 2.874711 4.829508 6.591727 26 C 4.055360 4.388750 4.436093 11.362547 4.686239 27 C 4.435925 4.483460 5.202353 11.549752 4.812326 28 C 5.526293 5.073467 6.548388 12.868138 5.673289 29 C 6.217061 5.551859 7.214573 13.945316 6.355017 30 C 5.952556 5.471637 6.687910 13.800512 6.259765 31 C 4.938839 4.910880 5.360954 12.572994 5.474843 32 H 2.097375 2.149941 6.306077 9.547523 1.080732 33 H 3.230636 2.143582 6.153163 12.238756 3.144724 34 H 3.183390 4.948443 1.961197 8.168751 4.305858 35 H 5.087974 6.147961 3.317774 10.941571 6.150214 36 H 6.884280 8.930845 3.344343 7.699993 8.181704 37 H 6.847185 9.059582 4.065119 5.629831 8.038632 38 H 8.028148 10.253047 5.831570 3.483624 9.046572 39 H 6.588002 8.618468 4.893811 3.489406 7.420757 40 H 5.097252 7.171821 2.528033 5.643668 6.169219 41 H 4.220472 4.524282 4.955778 10.755283 4.599032 42 H 7.165173 6.279521 8.287540 14.949234 7.182978 43 H 6.744901 6.151155 7.440584 14.702876 7.030083 44 H 3.259606 3.965356 4.086859 10.966481 4.120348 45 H 2.507166 4.178440 2.754736 9.210461 3.736044 46 H 5.621564 6.933409 3.006135 9.654315 6.640450 47 H 6.627320 7.918419 3.469814 10.538747 7.732037 48 H 6.095222 6.952793 4.188043 11.338022 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380482 1.552108 0.000000 14 C 4.801643 2.546741 1.563646 0.000000 15 C 5.891886 3.919458 2.561059 1.535051 0.000000 16 C 5.455922 2.975748 2.527324 1.506669 2.481831 17 C 7.229042 4.805525 4.827548 3.916472 4.667643 18 C 6.667993 4.391137 4.281428 3.673975 4.351628 19 C 10.330486 8.961194 8.939246 8.924429 9.274593 20 C 7.366253 5.365368 5.294169 4.938756 5.488062 21 C 8.345227 6.398605 6.530836 6.145091 6.774865 22 C 9.214942 7.475309 7.596902 7.342410 7.890590 23 C 9.213382 7.668155 7.634505 7.542097 7.939728 24 C 8.334245 6.830327 6.609507 6.601386 6.880579 25 C 7.367899 5.636564 5.356545 5.241274 5.570696 26 C 3.313417 2.514658 1.525440 2.537088 3.000439 27 C 3.711258 3.579587 2.535116 3.621905 3.666176 28 C 4.379442 4.715226 3.805638 4.765442 4.658596 29 C 4.705260 5.072306 4.346935 5.118571 5.099411 30 C 4.392309 4.384549 3.843940 4.416954 4.642278 31 C 3.702389 3.103890 2.557425 3.121706 3.620381 32 H 3.128339 4.456548 5.220775 6.623065 7.623293 33 H 1.080486 2.867040 3.580526 4.883176 5.917506 34 H 4.326807 2.644623 1.931329 2.507981 3.107119 35 H 4.933357 2.744573 2.164613 1.092171 2.154604 36 H 8.153296 5.766507 5.886870 4.952380 5.664546 37 H 8.588724 6.547026 6.816551 6.306909 7.048961 38 H 10.049059 8.333782 8.556343 8.272495 8.869285 39 H 8.581114 7.288567 6.952867 7.078234 7.222970 40 H 6.822735 5.152585 4.643060 4.617548 4.797646 41 H 3.979933 3.821844 2.729825 3.865833 3.819178 42 H 5.535994 6.119008 5.429691 6.169034 6.063387 43 H 5.047562 5.061103 4.689136 5.087618 5.353314 44 H 2.737438 1.090179 2.183708 2.824584 4.234388 45 H 3.301973 1.089541 2.177439 2.730620 4.176340 46 H 6.050614 4.215427 2.777057 2.167137 1.091028 47 H 6.849801 4.714548 3.512396 2.173208 1.092111 48 H 5.885025 4.246414 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718351 3.028922 2.501465 3.717649 1.398531 22 C 5.973394 4.403681 3.772249 2.452565 2.418836 23 C 6.320790 5.198293 4.267479 1.434697 2.793822 24 C 5.540145 4.932866 3.762615 2.453798 2.418187 25 C 4.158402 3.753227 2.486497 3.719713 1.397670 26 C 3.869846 6.254713 5.768851 10.311380 6.779078 27 C 4.880528 7.249789 6.575018 10.562583 7.396988 28 C 6.130257 8.536178 7.923463 11.900635 8.774648 29 C 6.575740 8.987574 8.560700 12.938536 9.562231 30 C 5.867739 8.211910 7.964558 12.743810 9.100191 31 C 4.528021 6.853837 6.612101 11.496478 7.769608 32 H 6.742752 7.914492 7.011094 8.798121 7.081405 33 H 5.746392 7.658099 7.228189 11.255286 8.074459 34 H 2.474101 4.225369 3.211208 7.113461 3.810174 35 H 2.119767 4.262941 4.330784 9.802265 5.703120 36 H 3.490692 1.079139 2.203808 6.596904 2.931260 37 H 4.821509 2.743979 2.723855 4.582883 2.157279 38 H 6.860837 5.069339 4.645773 2.670528 3.401931 39 H 6.182211 5.870258 4.631730 2.672864 3.401049 40 H 3.778537 4.019620 2.684243 4.593212 2.146479 41 H 4.904320 7.156599 6.307580 9.811068 6.943506 42 H 7.639392 10.053120 9.636626 13.957823 10.632567 43 H 6.506232 8.763130 8.656879 13.628135 9.867359 44 H 3.400092 5.170482 5.022262 9.879320 6.136000 45 H 2.558896 3.943987 3.543085 8.124883 4.482553 46 H 2.770010 4.799531 4.202635 8.595142 5.103869 47 H 2.686100 4.466782 4.388914 9.434076 5.580472 48 H 3.436650 5.700042 5.408247 10.257247 6.537438 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042197 9.084500 9.045281 7.945170 6.735466 27 C 8.719930 9.630797 9.394168 8.181374 7.095184 28 C 10.100119 11.012919 10.754773 9.521499 8.457558 29 C 10.849755 11.861605 11.730235 10.552605 9.408158 30 C 10.321278 11.431540 11.461753 10.378827 9.147429 31 C 8.966271 10.098755 10.187347 9.154935 7.893500 32 H 7.840320 8.276789 8.007480 7.256934 6.763267 33 H 9.082938 10.036311 10.088889 9.190189 8.144437 34 H 5.130283 6.017332 5.859941 4.746433 3.564688 35 H 6.797624 8.066603 8.396720 7.543978 6.170921 36 H 2.929308 4.245971 5.259987 5.268297 4.272712 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285345 9.081946 8.713654 7.448276 6.462980 42 H 11.926872 12.928193 12.768833 11.570981 10.447664 43 H 11.040687 12.203102 12.317369 11.281480 10.017623 44 H 7.090757 8.244624 8.557857 7.787058 6.556668 45 H 5.413433 6.511722 6.812670 6.099671 4.913867 46 H 6.457829 7.445097 7.323652 6.167773 4.937642 47 H 6.776714 7.932017 8.084690 7.119820 5.807988 48 H 7.837826 8.941684 8.944256 7.835608 6.553095 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660991 5.655558 6.493310 7.263091 7.268255 33 H 3.139854 3.619030 4.026043 4.049322 3.616188 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758639 4.033985 4.985819 5.040570 4.088536 36 H 7.308529 8.324964 9.605879 10.026604 9.206685 37 H 8.337287 9.154992 10.520300 11.155508 10.503037 38 H 10.059580 10.651280 12.034954 12.853455 12.377006 39 H 8.172559 8.225641 9.514308 10.638477 10.605591 40 H 5.921346 6.165169 7.505924 8.506527 8.338111 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726115 3.969146 4.899071 4.952532 4.021215 45 H 3.460110 4.490121 5.708640 6.124916 5.416833 46 H 3.319201 3.651103 4.734078 5.440771 5.224089 47 H 4.011038 4.727885 5.640797 5.965554 5.414579 48 H 2.674014 3.196306 3.933209 4.245553 3.861638 31 32 33 34 35 31 C 0.000000 32 H 6.516406 0.000000 33 H 3.128573 4.158445 0.000000 34 H 4.437025 4.934862 4.911496 0.000000 35 H 2.822060 7.124885 4.814849 3.506070 0.000000 36 H 7.851678 8.718829 8.589416 5.264565 5.207351 37 H 9.126918 8.298027 9.263257 5.657325 6.806063 38 H 11.029194 9.025780 10.875311 7.038949 8.934050 39 H 9.456498 7.310788 9.459480 5.028740 8.083664 40 H 7.142040 6.411466 7.557723 2.781581 5.630643 41 H 3.363022 5.301012 4.159812 3.175948 4.518455 42 H 3.383933 8.049218 4.813667 6.931872 6.047473 43 H 2.131760 8.058614 4.140116 6.556103 4.556136 44 H 2.785535 5.155751 2.705629 3.635900 2.578558 45 H 4.092606 4.583710 3.796959 2.550777 3.021591 46 H 4.245161 7.382252 6.227233 2.679911 3.059485 47 H 4.435589 8.574533 6.848990 3.916086 2.519364 48 H 3.077746 7.890659 5.746807 3.777895 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318221 0.000000 38 H 4.710401 2.458444 0.000000 39 H 6.280023 4.949500 4.293819 0.000000 40 H 4.740666 4.289742 4.949694 2.472887 0.000000 41 H 8.232529 8.831822 10.124637 7.389851 5.487370 42 H 11.088050 12.237926 13.925116 11.616266 9.525944 43 H 9.708404 11.138169 13.116484 11.561509 9.251087 44 H 6.066339 7.098749 9.049591 8.302171 6.116811 45 H 4.852522 5.510569 7.327837 6.672203 4.604562 46 H 5.807938 6.890387 8.470652 6.393363 4.055642 47 H 5.354486 6.961451 8.862509 7.537742 5.147853 48 H 6.693423 8.112299 9.930203 8.103160 5.716238 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458660 5.951101 4.496244 0.000000 45 H 4.572984 7.182440 6.060078 1.771719 0.000000 46 H 3.492033 6.395895 6.057930 4.764045 4.401447 47 H 4.896175 6.880261 5.993616 4.925798 4.822364 48 H 3.557673 5.141860 4.557513 4.424707 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308879 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5205518207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= -0.000011 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000009 0.000015 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1844. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2792 372. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000252 -0.000000581 -0.000000590 2 9 0.000000057 -0.000000036 -0.000000144 3 9 0.000000675 0.000000827 0.000000420 4 8 0.000000195 0.000000379 0.000000048 5 7 -0.000000276 0.000000080 0.000000620 6 7 -0.000000621 0.000000328 0.000000250 7 7 -0.000000322 0.000000646 0.000000845 8 7 0.000000084 -0.000000237 -0.000000152 9 7 -0.000000189 -0.000000225 0.000000309 10 6 -0.000000389 0.000000197 0.000000784 11 6 -0.000000455 0.000000140 0.000000446 12 6 -0.000000134 0.000000192 0.000000137 13 6 0.000000169 -0.000000080 0.000000016 14 6 0.000000032 -0.000000090 -0.000000369 15 6 0.000000517 -0.000000157 -0.000000459 16 6 -0.000000005 -0.000000306 -0.000000283 17 6 -0.000000154 -0.000000654 -0.000000549 18 6 -0.000000133 -0.000000354 -0.000000479 19 6 -0.000000921 0.000000141 -0.000000562 20 6 -0.000000224 -0.000000346 -0.000000207 21 6 -0.000000404 -0.000000603 -0.000000137 22 6 -0.000000193 -0.000000625 -0.000000177 23 6 -0.000000144 -0.000000319 0.000000072 24 6 -0.000000002 -0.000000129 0.000000290 25 6 0.000000101 -0.000000126 -0.000000138 26 6 0.000000227 0.000000159 0.000000015 27 6 0.000000291 0.000000509 0.000000261 28 6 0.000000705 0.000000623 0.000000177 29 6 0.000000438 0.000000481 0.000000275 30 6 0.000000351 0.000000356 0.000000043 31 6 0.000000302 0.000000145 0.000000001 32 1 -0.000000552 0.000000437 0.000000868 33 1 -0.000000323 0.000000314 0.000000512 34 1 0.000000115 0.000000083 0.000000023 35 1 0.000000191 -0.000000293 -0.000000246 36 1 -0.000000305 -0.000000766 -0.000000611 37 1 -0.000000532 -0.000000723 -0.000000419 38 1 -0.000000622 -0.000000606 -0.000000323 39 1 -0.000000031 0.000000184 0.000000089 40 1 0.000000101 0.000000039 -0.000000044 41 1 0.000000454 0.000000484 0.000000272 42 1 0.000000665 0.000000663 0.000000223 43 1 0.000000367 0.000000242 0.000000010 44 1 -0.000000233 -0.000000150 0.000000176 45 1 -0.000000356 -0.000000221 -0.000000039 46 1 0.000000561 0.000000063 -0.000000343 47 1 0.000000584 -0.000000164 -0.000000582 48 1 0.000000592 0.000000081 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000921 RMS 0.000000386 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 0.000000108 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 86 DE= -5.05D-11 DEPred=-7.65D-11 R= 6.60D-01 Trust test= 6.60D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00135 0.00271 0.00318 0.00379 0.00782 Eigenvalues --- 0.01014 0.01209 0.01414 0.01630 0.01713 Eigenvalues --- 0.01826 0.01945 0.01957 0.02124 0.02133 Eigenvalues --- 0.02176 0.02181 0.02211 0.02227 0.02232 Eigenvalues --- 0.02237 0.02247 0.02251 0.02264 0.02272 Eigenvalues --- 0.02281 0.02294 0.02303 0.02306 0.02380 Eigenvalues --- 0.02512 0.02613 0.02767 0.03241 0.03519 Eigenvalues --- 0.04363 0.04764 0.05042 0.05175 0.05490 Eigenvalues --- 0.05595 0.05674 0.05986 0.06545 0.06944 Eigenvalues --- 0.07363 0.08237 0.08736 0.09556 0.12797 Eigenvalues --- 0.15600 0.15816 0.15911 0.15997 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16020 Eigenvalues --- 0.16035 0.16084 0.16825 0.17458 0.17556 Eigenvalues --- 0.19204 0.19789 0.21225 0.22034 0.22271 Eigenvalues --- 0.22406 0.23020 0.23265 0.23593 0.23758 Eigenvalues --- 0.24137 0.24662 0.24918 0.24984 0.25020 Eigenvalues --- 0.25146 0.25264 0.25863 0.26376 0.26966 Eigenvalues --- 0.28259 0.28992 0.29499 0.30428 0.31013 Eigenvalues --- 0.32773 0.33903 0.34192 0.34556 0.34728 Eigenvalues --- 0.34755 0.34999 0.35054 0.35070 0.35441 Eigenvalues --- 0.35482 0.35533 0.35571 0.35598 0.35662 Eigenvalues --- 0.35841 0.35958 0.36104 0.36276 0.36969 Eigenvalues --- 0.39353 0.39614 0.40833 0.42528 0.42812 Eigenvalues --- 0.43363 0.44263 0.46083 0.46135 0.46926 Eigenvalues --- 0.47218 0.47262 0.47525 0.47915 0.48201 Eigenvalues --- 0.48359 0.48664 0.50358 0.51974 0.52440 Eigenvalues --- 0.53130 0.53963 0.55610 0.59598 0.63106 Eigenvalues --- 0.66458 1.09556 1.31209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.22781964D-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: 0.44718 0.55282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18623 0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 0.00000 -0.00000 2.03928 R31 2.78499 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 0.000215 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.549650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972956 7.928192 6.664832 2 9 0 -2.016159 10.804524 2.820274 3 9 0 2.344724 9.414226 -0.075982 4 8 0 1.087817 8.427461 4.442847 5 7 0 1.127873 11.183906 5.098878 6 7 0 2.113234 10.903732 5.981244 7 7 0 2.743734 12.571440 4.596198 8 7 0 -0.486059 7.382804 6.488524 9 7 0 3.760056 4.253355 12.002152 10 6 0 3.054941 11.758990 5.639466 11 6 0 1.526733 12.177214 4.283536 12 6 0 -0.105710 10.428688 5.104399 13 6 0 -0.056830 9.192873 4.166629 14 6 0 -1.345894 8.330527 4.365782 15 6 0 -1.351033 7.105477 3.440791 16 6 0 -1.469459 7.876118 5.796969 17 6 0 -2.189804 7.236951 8.030568 18 6 0 -0.870088 7.019974 7.764923 19 6 0 2.981413 4.724936 11.288179 20 6 0 0.124257 6.439275 8.684710 21 6 0 -0.111599 6.383510 10.062082 22 6 0 0.818870 5.820913 10.917626 23 6 0 2.013449 5.308011 10.404198 24 6 0 2.264019 5.367379 9.031248 25 6 0 1.324906 5.929158 8.183007 26 6 0 0.055929 9.654896 2.717219 27 6 0 1.166437 9.314373 1.949498 28 6 0 1.262908 9.758378 0.642231 29 6 0 0.289381 10.541639 0.048764 30 6 0 -0.823595 10.889383 0.803623 31 6 0 -0.916903 10.443667 2.108422 32 1 0 3.998580 11.804251 6.164327 33 1 0 0.904338 12.576049 3.495497 34 1 0 0.953496 8.014709 5.316063 35 1 0 -2.208353 8.957939 4.130503 36 1 0 -2.739668 7.013049 8.931710 37 1 0 -1.023533 6.799238 10.475480 38 1 0 0.630519 5.783489 11.984222 39 1 0 3.191761 4.971253 8.635014 40 1 0 1.514489 5.971122 7.117719 41 1 0 1.950158 8.707144 2.381129 42 1 0 0.405459 10.868386 -0.977348 43 1 0 -1.620072 11.500000 0.395496 44 1 0 -0.926490 11.086842 4.818671 45 1 0 -0.258429 10.105042 6.133490 46 1 0 -0.459455 6.501166 3.614684 47 1 0 -2.233443 6.489529 3.626987 48 1 0 -1.363308 7.411831 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895853 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655787 4.232947 4.793051 0.000000 5 N 5.465225 3.901397 5.602827 2.833720 0.000000 6 N 5.932155 5.201294 6.241971 3.090318 1.352037 7 N 7.649807 5.378892 5.653006 4.465215 2.188366 8 N 2.552095 5.244562 7.431874 2.784455 4.357095 9 N 9.344777 12.672385 13.210567 9.039198 10.129961 10 C 7.215395 5.880042 6.218414 4.049761 2.082438 11 C 6.631136 4.071547 5.225764 3.778714 1.345561 12 C 4.111999 3.001382 5.819803 2.422203 1.446413 13 C 4.042799 2.872117 4.880185 1.404411 2.497363 14 C 2.845142 2.993077 5.875740 2.436859 3.846911 15 C 3.701612 3.809250 5.599700 2.949534 5.052506 16 C 1.736779 4.211312 7.169750 2.945722 4.263206 17 C 1.719411 6.317032 9.540368 5.003184 5.931293 18 C 2.541085 6.331339 8.806091 4.104948 5.332727 19 C 8.190891 11.560386 12.310116 8.009554 9.135718 20 C 3.986165 7.617637 9.514753 4.782753 6.031331 21 C 4.702628 8.695774 10.862738 6.098535 7.015232 22 C 6.074934 9.921737 11.666171 6.984926 7.919281 23 C 6.761098 10.196338 11.260769 6.791573 7.965978 24 C 6.291550 9.298315 9.966199 5.639235 7.112408 25 C 4.977209 7.980652 9.022007 4.504056 6.096150 26 C 5.266811 2.371879 3.619182 2.355671 3.026423 27 C 6.425764 3.620458 2.345400 2.647562 3.662681 28 C 7.587084 4.073152 1.343353 4.030718 4.681033 29 C 7.825938 3.614677 2.347564 4.941176 5.159383 30 C 6.909571 2.344417 3.603893 4.791504 4.726964 31 C 5.596056 1.358424 4.058273 3.678795 3.697552 32 H 7.992287 6.954080 6.883961 4.778990 3.124255 33 H 6.832325 3.481885 4.982700 4.259334 2.135149 34 H 4.152552 4.778167 5.741804 0.975147 3.181412 35 H 2.840391 2.272337 6.215563 3.353163 4.125904 36 H 2.455738 7.228306 10.618626 6.066308 6.858902 37 H 4.426717 8.696540 11.380539 6.595572 7.263726 38 H 6.773529 10.779315 12.710990 8.004501 8.764692 39 H 7.115395 9.744777 9.815240 5.826338 7.440494 40 H 4.916542 7.368533 8.018328 3.656581 5.603419 41 H 6.572209 4.508162 2.587091 2.252229 3.767846 42 H 8.857841 4.504469 2.586076 5.983498 6.127149 43 H 7.341163 2.553452 4.504704 5.757969 5.456457 44 H 4.192064 2.293615 6.120140 3.357229 2.075656 45 H 3.519894 3.815270 6.768396 2.735861 2.038677 46 H 4.202082 4.644707 5.474518 2.605861 5.162412 47 H 3.441676 4.395131 6.574605 3.930899 5.958362 48 H 4.593696 3.481197 4.884396 3.352525 5.268179 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405746 6.398001 0.000000 9 N 9.120903 11.183542 7.630402 0.000000 10 C 1.317228 1.358431 5.693030 9.864862 0.000000 11 C 2.201806 1.316914 5.647980 11.285048 2.085396 12 C 2.432743 3.601248 3.367177 10.032840 3.470694 13 C 3.305911 4.409354 2.975196 10.018128 4.293870 14 C 4.603985 5.896058 2.478615 10.050284 5.722236 15 C 5.734265 6.926676 3.180215 10.370860 6.775099 16 C 4.694262 6.421752 1.299494 8.886875 5.964201 17 C 6.013415 8.036882 2.302590 7.750881 7.326224 18 C 5.212034 7.342977 1.381418 6.859047 6.510122 19 C 8.191142 10.315363 6.490324 1.156906 9.021711 20 C 5.585350 7.821831 2.466975 5.385415 6.794246 21 C 6.483481 8.736091 3.729493 4.826090 7.647371 22 C 7.202659 9.446437 4.874350 3.504855 8.253469 23 C 7.133343 9.328643 5.087712 2.591600 8.087182 24 C 6.322695 8.473387 4.253271 3.507912 7.278903 25 C 5.496873 7.681027 2.874709 4.829508 6.591628 26 C 4.055362 4.388746 4.436091 11.362535 4.686237 27 C 4.435929 4.483455 5.202352 11.549745 4.812324 28 C 5.526297 5.073462 6.548388 12.868133 5.673287 29 C 6.217063 5.551855 7.214573 13.945308 6.355015 30 C 5.952557 5.471634 6.687909 13.800499 6.259764 31 C 4.938841 4.910877 5.360952 12.572979 5.474842 32 H 2.097375 2.149941 6.306052 9.547414 1.080732 33 H 3.230637 2.143582 6.153147 12.238690 3.144723 34 H 3.183381 4.948429 1.961196 8.168742 4.305844 35 H 5.087973 6.147961 3.317772 10.941567 6.150213 36 H 6.884282 8.930850 3.344343 7.699996 8.181707 37 H 6.847214 9.059613 4.065125 5.629829 8.038665 38 H 8.028143 10.253042 5.831573 3.483624 9.046567 39 H 6.587870 8.618330 4.893808 3.489406 7.420607 40 H 5.097128 7.171702 2.528028 5.643668 6.169087 41 H 4.220477 4.524276 4.955777 10.755280 4.599029 42 H 7.165176 6.279517 8.287541 14.949227 7.182977 43 H 6.744901 6.151153 7.440583 14.702860 7.030081 44 H 3.259606 3.965359 4.086844 10.966434 4.120350 45 H 2.507164 4.178442 2.754714 9.210410 3.736044 46 H 5.621559 6.933398 3.006152 9.654354 6.640439 47 H 6.627316 7.918415 3.469825 10.538781 7.732030 48 H 6.095225 6.952792 4.188054 11.338052 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380478 1.552108 0.000000 14 C 4.801641 2.546742 1.563646 0.000000 15 C 5.891882 3.919459 2.561060 1.535051 0.000000 16 C 5.455921 2.975748 2.527325 1.506669 2.481831 17 C 7.229046 4.805528 4.827550 3.916472 4.667641 18 C 6.667978 4.391127 4.281425 3.673976 4.351636 19 C 10.330419 8.961152 8.939232 8.924430 9.274619 20 C 7.366221 5.365345 5.294163 4.938757 5.488078 21 C 8.345222 6.398602 6.530841 6.145095 6.774874 22 C 9.214922 7.475296 7.596903 7.342413 7.890605 23 C 9.213325 7.668118 7.634493 7.542099 7.939752 24 C 8.334160 6.830272 6.609484 6.601386 6.880610 25 C 7.367822 5.636511 5.356522 5.241274 5.570726 26 C 3.313413 2.514659 1.525440 2.537089 3.000440 27 C 3.711253 3.579588 2.535116 3.621904 3.666175 28 C 4.379437 4.715228 3.805638 4.765442 4.658596 29 C 4.705256 5.072308 4.346935 5.118573 5.099414 30 C 4.392306 4.384550 3.843941 4.416958 4.642283 31 C 3.702386 3.103891 2.557426 3.121709 3.620385 32 H 3.128339 4.456548 5.220771 6.623060 7.623286 33 H 1.080487 2.867041 3.580522 4.883175 5.917504 34 H 4.326795 2.644619 1.931328 2.507981 3.107122 35 H 4.933358 2.744573 2.164613 1.092171 2.154604 36 H 8.153301 5.766510 5.886872 4.952379 5.664543 37 H 8.588752 6.547047 6.816569 6.306915 7.048964 38 H 10.049054 8.333779 8.556350 8.272499 8.869296 39 H 8.581000 7.288495 6.952834 7.078233 7.223008 40 H 6.822633 5.152513 4.643022 4.617547 4.797685 41 H 3.979928 3.821846 2.729825 3.865830 3.819174 42 H 5.535990 6.119009 5.429691 6.169036 6.063391 43 H 5.047559 5.061103 4.689136 5.087622 5.353320 44 H 2.737442 1.090178 2.183709 2.824585 4.234390 45 H 3.301974 1.089541 2.177439 2.730619 4.176339 46 H 6.050605 4.215426 2.777055 2.167137 1.091028 47 H 6.849798 4.714548 3.512396 2.173208 1.092111 48 H 5.885025 4.246417 2.832499 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718353 3.028918 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198295 4.267479 1.434696 2.793822 24 C 5.540144 4.932870 3.762616 2.453798 2.418188 25 C 4.158402 3.753232 2.486498 3.719713 1.397671 26 C 3.869847 6.254715 5.768851 10.311369 6.779074 27 C 4.880528 7.249790 6.575018 10.562577 7.396987 28 C 6.130257 8.536179 7.923463 11.900631 8.774648 29 C 6.575742 8.987576 8.560701 12.938529 9.562230 30 C 5.867743 8.211913 7.964558 12.743799 9.100188 31 C 4.528024 6.853840 6.612100 11.496464 7.769604 32 H 6.742747 7.914492 7.011073 8.798022 7.081361 33 H 5.746393 7.658104 7.228178 11.255226 8.074432 34 H 2.474103 4.225374 3.211210 7.113454 3.810172 35 H 2.119766 4.262939 4.330782 9.802261 5.703117 36 H 3.490692 1.079139 2.203809 6.596907 2.931262 37 H 4.821514 2.743971 2.723856 4.582882 2.157279 38 H 6.860839 5.069335 4.645773 2.670527 3.401931 39 H 6.182210 5.870263 4.631731 2.672864 3.401049 40 H 3.778536 4.019628 2.684245 4.593210 2.146479 41 H 4.904319 7.156600 6.307580 9.811065 6.943506 42 H 7.639394 10.053122 9.636628 13.957817 10.632566 43 H 6.506236 8.763133 8.656879 13.628121 9.867355 44 H 3.400093 5.170484 5.022251 9.879276 6.135977 45 H 2.558895 3.943990 3.543070 8.124835 4.482524 46 H 2.770012 4.799534 4.202650 8.595178 5.103893 47 H 2.686098 4.466775 4.388920 9.434107 5.580488 48 H 3.436651 5.700039 5.408255 10.257274 6.537454 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042204 9.084503 9.045272 7.945152 6.735448 27 C 8.719939 9.630804 9.394164 8.181359 7.095169 28 C 10.100128 11.012927 10.754771 9.521487 8.457545 29 C 10.849763 11.861610 11.730230 10.552592 9.408146 30 C 10.321283 11.431541 11.461744 10.378811 9.147414 31 C 8.966275 10.098755 10.187337 9.154916 7.893483 32 H 7.840312 8.276759 8.007396 7.256808 6.763159 33 H 9.082934 10.036293 10.088838 9.190115 8.144371 34 H 5.130295 6.017340 5.859935 4.746412 3.564665 35 H 6.797624 8.066601 8.396716 7.543974 6.170917 36 H 2.929301 4.245968 5.259990 5.268304 4.272721 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285357 9.081956 8.713653 7.448263 6.462966 42 H 11.926880 12.928198 12.768829 11.570969 10.447653 43 H 11.040690 12.203101 12.317358 11.281463 10.017609 44 H 7.090750 8.244607 8.557818 7.787003 6.556618 45 H 5.413427 6.511704 6.812627 6.099607 4.913805 46 H 6.457847 7.445121 7.323686 6.167816 4.937683 47 H 6.776718 7.932029 8.084719 7.119862 5.808027 48 H 7.837836 8.941700 8.944281 7.835640 6.553124 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660988 5.655556 6.493308 7.263089 7.268254 33 H 3.139849 3.619025 4.026037 4.049317 3.616184 34 H 3.201536 3.615001 4.998082 5.879700 5.637723 35 H 2.758640 4.033985 4.985820 5.040573 4.088540 36 H 7.308531 8.324965 9.605880 10.026606 9.206688 37 H 8.337304 9.155012 10.520319 11.155525 10.503051 38 H 10.059587 10.651293 12.034967 12.853464 12.377011 39 H 8.172531 8.225616 9.514286 10.638455 10.605567 40 H 5.921316 6.165142 7.505901 8.506506 8.338089 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899075 4.952535 4.021217 45 H 3.460110 4.490122 5.708640 6.124917 5.416834 46 H 3.319198 3.651096 4.734072 5.440769 5.224089 47 H 4.011040 4.727884 5.640798 5.965561 5.414588 48 H 2.674019 3.196309 3.933213 4.245559 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516405 0.000000 33 H 3.128570 4.158445 0.000000 34 H 4.437025 4.934847 4.911486 0.000000 35 H 2.822064 7.124882 4.814851 3.506070 0.000000 36 H 7.851680 8.718832 8.589422 5.264570 5.207349 37 H 9.126933 8.298061 9.263282 5.657349 6.806065 38 H 11.029198 9.025774 10.875307 7.038963 8.934049 39 H 9.456471 7.310617 9.459380 5.028707 8.083658 40 H 7.142015 6.411322 7.557634 2.781533 5.630638 41 H 3.363022 5.301009 4.159806 3.175947 4.518454 42 H 3.383933 8.049216 4.813661 6.931871 6.047476 43 H 2.131760 8.058612 4.140112 6.556103 4.556141 44 H 2.785538 5.155753 2.705634 3.635897 2.578560 45 H 4.092607 4.583709 3.796961 2.550773 3.021590 46 H 4.245161 7.382240 6.227226 2.679913 3.059485 47 H 4.435597 8.574525 6.848991 3.916086 2.519366 48 H 3.077752 7.890658 5.746808 3.777901 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318202 0.000000 38 H 4.710393 2.458442 0.000000 39 H 6.280033 4.949500 4.293819 0.000000 40 H 4.740678 4.289743 4.949693 2.472886 0.000000 41 H 8.232530 8.831844 10.124653 7.389827 5.487340 42 H 11.088052 12.237943 13.925126 11.616246 9.525925 43 H 9.708408 11.138182 13.116487 11.561485 9.251067 44 H 6.066342 7.098765 9.049583 8.302103 6.116747 45 H 4.852526 5.510590 7.327832 6.672124 4.604480 46 H 5.807940 6.890396 8.470671 6.393413 4.055694 47 H 5.354478 6.961441 8.862514 7.537794 5.147908 48 H 6.693419 8.112302 9.930216 8.103199 5.716274 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951105 4.496246 0.000000 45 H 4.572985 7.182441 6.060079 1.771718 0.000000 46 H 3.492024 6.395892 6.057932 4.764046 4.401445 47 H 4.896171 6.880268 5.993627 4.925802 4.822362 48 H 3.557674 5.141866 4.557520 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724179 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5217285688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000010 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 186. Iteration 1 A*A^-1 deviation from orthogonality is 3.81D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 186. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1354 737. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000077 -0.000000525 -0.000000663 2 9 0.000000066 -0.000000102 -0.000000046 3 9 0.000000563 0.000000876 0.000000501 4 8 0.000000012 0.000000229 0.000000068 5 7 -0.000000149 -0.000000216 0.000000385 6 7 -0.000000510 0.000000175 0.000000116 7 7 -0.000000445 0.000000109 0.000000467 8 7 0.000000154 -0.000000373 0.000000007 9 7 -0.000000271 -0.000000271 0.000000207 10 6 -0.000000496 0.000000607 0.000001189 11 6 -0.000000405 0.000000863 0.000000659 12 6 -0.000000267 0.000000155 0.000000218 13 6 0.000000375 -0.000000023 0.000000006 14 6 -0.000000088 -0.000000302 -0.000000421 15 6 0.000000663 -0.000000082 -0.000000487 16 6 -0.000000115 -0.000000011 -0.000000368 17 6 -0.000000142 -0.000000628 -0.000000475 18 6 -0.000000078 -0.000000389 -0.000000452 19 6 -0.000000531 0.000000000 -0.000000163 20 6 -0.000000153 -0.000000406 -0.000000250 21 6 -0.000000408 -0.000000453 -0.000000289 22 6 -0.000000314 -0.000000531 -0.000000143 23 6 -0.000000225 -0.000000313 -0.000000039 24 6 -0.000000031 -0.000000130 0.000000103 25 6 -0.000000167 -0.000000109 -0.000000076 26 6 0.000000125 0.000000206 0.000000033 27 6 0.000000252 0.000000563 0.000000275 28 6 0.000000857 0.000000550 0.000000065 29 6 0.000000411 0.000000501 0.000000321 30 6 0.000000330 0.000000316 0.000000021 31 6 0.000000330 0.000000082 0.000000074 32 1 -0.000000553 0.000000441 0.000000891 33 1 -0.000000299 0.000000195 0.000000520 34 1 0.000000134 0.000000195 0.000000131 35 1 0.000000165 -0.000000254 -0.000000342 36 1 -0.000000292 -0.000000842 -0.000000635 37 1 -0.000000513 -0.000000669 -0.000000439 38 1 -0.000000575 -0.000000609 -0.000000268 39 1 -0.000000029 0.000000101 0.000000105 40 1 0.000000064 0.000000013 -0.000000079 41 1 0.000000473 0.000000518 0.000000274 42 1 0.000000666 0.000000653 0.000000208 43 1 0.000000364 0.000000215 -0.000000009 44 1 -0.000000221 -0.000000109 0.000000005 45 1 -0.000000329 -0.000000214 0.000000015 46 1 0.000000526 0.000000055 -0.000000345 47 1 0.000000528 -0.000000174 -0.000000578 48 1 0.000000624 0.000000116 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001189 RMS 0.000000387 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 0.000000071 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 87 DE= -2.86D-11 DEPred=-5.55D-11 R= 5.16D-01 Trust test= 5.16D-01 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 ITU= 1 0 1 1 -1 0 0 Eigenvalues --- 0.00227 0.00281 0.00319 0.00407 0.00787 Eigenvalues --- 0.01013 0.01199 0.01419 0.01587 0.01649 Eigenvalues --- 0.01827 0.01951 0.02013 0.02124 0.02130 Eigenvalues --- 0.02177 0.02182 0.02213 0.02226 0.02232 Eigenvalues --- 0.02237 0.02247 0.02251 0.02264 0.02274 Eigenvalues --- 0.02282 0.02289 0.02303 0.02307 0.02362 Eigenvalues --- 0.02512 0.02585 0.02744 0.03273 0.03528 Eigenvalues --- 0.04288 0.04788 0.04978 0.05124 0.05470 Eigenvalues --- 0.05590 0.05683 0.05993 0.06548 0.06844 Eigenvalues --- 0.07369 0.08239 0.08927 0.09466 0.12715 Eigenvalues --- 0.15433 0.15839 0.15905 0.15992 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16016 Eigenvalues --- 0.16033 0.16071 0.16862 0.17316 0.17539 Eigenvalues --- 0.19112 0.19680 0.21297 0.22028 0.22194 Eigenvalues --- 0.22468 0.23037 0.23265 0.23592 0.23735 Eigenvalues --- 0.24072 0.24667 0.24942 0.24986 0.25037 Eigenvalues --- 0.25105 0.25232 0.25851 0.26262 0.26526 Eigenvalues --- 0.28159 0.28978 0.29483 0.30430 0.31051 Eigenvalues --- 0.32617 0.33638 0.34255 0.34538 0.34645 Eigenvalues --- 0.34730 0.34967 0.35024 0.35081 0.35477 Eigenvalues --- 0.35531 0.35547 0.35566 0.35593 0.35662 Eigenvalues --- 0.35855 0.35936 0.36103 0.36204 0.37250 Eigenvalues --- 0.39439 0.39724 0.40614 0.42522 0.42819 Eigenvalues --- 0.43372 0.43947 0.45776 0.46102 0.46928 Eigenvalues --- 0.47186 0.47268 0.47530 0.47858 0.48237 Eigenvalues --- 0.48378 0.48698 0.50140 0.51948 0.52385 Eigenvalues --- 0.53101 0.53974 0.55568 0.59623 0.63224 Eigenvalues --- 0.66055 1.10620 1.31003 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-7.32380653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26836963D-03 Quartic linear search produced a step of -0.22439. Iteration 1 RMS(Cart)= 0.00000747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 -0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 -0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 0.00000 -0.00000 0.00000 2.10699 A5 2.26603 0.00000 -0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 -0.00000 -0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 -0.00000 -0.00000 1.92950 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90275 -0.00000 -0.00000 0.00000 0.00000 1.90275 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 -0.00000 -0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 -0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 0.00000 -0.00000 0.00000 0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 0.00000 -0.00000 0.00000 0.00000 1.91367 A25 1.91267 0.00000 -0.00000 -0.00000 -0.00000 1.91267 A26 1.92729 -0.00000 -0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 -0.00000 0.00000 0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 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-0.00000 2.09373 A58 2.09652 0.00000 -0.00000 0.00000 -0.00000 2.09652 A59 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A60 2.09176 0.00000 -0.00000 -0.00000 -0.00000 2.09176 A61 2.09133 -0.00000 -0.00000 0.00000 -0.00000 2.09133 A62 2.10009 -0.00000 0.00000 -0.00000 0.00000 2.10009 A63 2.10695 0.00000 -0.00000 -0.00000 -0.00000 2.10695 A64 2.08219 -0.00000 -0.00000 -0.00000 -0.00000 2.08219 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.10458 0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 -0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A70 2.08900 -0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A72 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A73 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A74 2.13868 -0.00000 -0.00000 -0.00000 -0.00000 2.13868 A75 2.06293 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09652 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0.00000 3.11246 D10 -0.00368 0.00000 0.00000 0.00000 0.00000 -0.00368 D11 -3.13854 -0.00000 -0.00000 -0.00000 -0.00000 -3.13854 D12 -3.11004 0.00000 -0.00000 0.00000 -0.00000 -3.11004 D13 0.03828 -0.00000 -0.00000 -0.00000 -0.00000 0.03828 D14 -1.58199 0.00000 -0.00000 0.00000 0.00000 -1.58199 D15 2.55834 -0.00000 0.00000 0.00000 0.00000 2.55835 D16 0.51659 -0.00000 0.00000 0.00000 0.00000 0.51659 D17 1.52095 0.00000 0.00000 0.00000 0.00001 1.52095 D18 -0.62190 0.00000 0.00000 0.00000 0.00001 -0.62190 D19 -2.66365 0.00000 0.00000 0.00000 0.00001 -2.66365 D20 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D21 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D22 -0.00179 0.00000 0.00000 0.00001 0.00001 -0.00178 D23 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D24 0.00321 -0.00000 -0.00000 -0.00000 -0.00001 0.00320 D25 3.13777 -0.00000 0.00000 -0.00000 -0.00000 3.13777 D26 -0.00613 0.00000 0.00000 -0.00000 0.00000 -0.00613 D27 -3.12042 0.00000 0.00000 0.00000 0.00000 -3.12042 D28 0.01198 -0.00000 -0.00000 0.00000 -0.00000 0.01198 D29 3.13968 -0.00000 -0.00000 0.00000 -0.00000 3.13968 D30 0.89623 0.00000 0.00000 -0.00000 -0.00000 0.89623 D31 3.01447 0.00000 0.00000 -0.00000 0.00000 3.01447 D32 -1.15066 -0.00000 0.00000 -0.00000 -0.00000 -1.15066 D33 3.02707 0.00000 0.00000 -0.00000 -0.00000 3.02707 D34 -1.13788 0.00000 0.00000 0.00000 0.00000 -1.13788 D35 0.98017 -0.00000 -0.00000 -0.00000 -0.00000 0.98017 D36 -1.16550 -0.00000 0.00000 -0.00000 -0.00000 -1.16550 D37 0.95273 0.00000 0.00000 -0.00000 0.00000 0.95273 D38 3.07079 -0.00000 0.00000 -0.00000 -0.00000 3.07079 D39 -1.04190 -0.00000 -0.00000 0.00000 0.00000 -1.04190 D40 1.08789 -0.00000 -0.00000 0.00000 0.00000 1.08789 D41 -3.13039 -0.00000 0.00000 0.00000 0.00000 -3.13039 D42 3.12659 -0.00000 -0.00000 0.00000 0.00000 3.12659 D43 -1.02681 0.00000 -0.00000 0.00000 0.00000 -1.02681 D44 1.03810 -0.00000 -0.00000 0.00000 0.00000 1.03810 D45 1.01736 -0.00000 0.00000 0.00000 0.00000 1.01736 D46 -3.13604 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0.00539 0.00000 0.00000 -0.00000 -0.00000 0.00539 D83 0.00864 0.00000 0.00000 0.00000 0.00000 0.00864 D84 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D85 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D86 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D87 -3.11616 -0.00000 0.00000 0.00000 0.00000 -3.11616 D88 0.01612 0.00000 0.00000 0.00000 0.00000 0.01612 D89 3.14058 0.00000 0.00000 -0.00000 0.00000 3.14058 D90 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D91 0.00825 0.00000 0.00000 -0.00000 0.00000 0.00825 D92 -3.13042 -0.00000 0.00000 0.00000 0.00000 -3.13042 D93 3.13959 -0.00000 -0.00000 0.00000 0.00000 3.13959 D94 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D95 -0.00493 0.00000 -0.00000 0.00000 0.00000 -0.00492 D96 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D97 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D98 -3.13546 0.00000 0.00000 -0.00000 0.00000 -3.13546 D99 3.13864 -0.00000 -0.00000 -0.00000 -0.00000 3.13864 D100 0.00360 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.084012D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972953 7.928193 6.664831 2 9 0 -2.016159 10.804522 2.820276 3 9 0 2.344722 9.414229 -0.075985 4 8 0 1.087820 8.427463 4.442846 5 7 0 1.127873 11.183908 5.098877 6 7 0 2.113235 10.903735 5.981242 7 7 0 2.743731 12.571448 4.596201 8 7 0 -0.486056 7.382803 6.488524 9 7 0 3.760050 4.253349 12.002157 10 6 0 3.054939 11.758997 5.639469 11 6 0 1.526730 12.177221 4.283539 12 6 0 -0.105709 10.428688 5.104397 13 6 0 -0.056828 9.192873 4.166627 14 6 0 -1.345891 8.330525 4.365780 15 6 0 -1.351029 7.105474 3.440790 16 6 0 -1.469456 7.876118 5.796968 17 6 0 -2.189802 7.236952 8.030567 18 6 0 -0.870086 7.019973 7.764922 19 6 0 2.981409 4.724931 11.288182 20 6 0 0.124258 6.439274 8.684710 21 6 0 -0.111594 6.383520 10.062083 22 6 0 0.818873 5.820922 10.917629 23 6 0 2.013446 5.308007 10.404200 24 6 0 2.264013 5.367363 9.031249 25 6 0 1.324901 5.929144 8.183006 26 6 0 0.055929 9.654896 2.717218 27 6 0 1.166437 9.314375 1.949496 28 6 0 1.262906 9.758380 0.642228 29 6 0 0.289377 10.541639 0.048763 30 6 0 -0.823599 10.889381 0.803623 31 6 0 -0.916904 10.443665 2.108422 32 1 0 3.998578 11.804259 6.164330 33 1 0 0.904332 12.576058 3.495502 34 1 0 0.953503 8.014715 5.316064 35 1 0 -2.208350 8.957937 4.130501 36 1 0 -2.739666 7.013048 8.931709 37 1 0 -1.023524 6.799258 10.475481 38 1 0 0.630525 5.783507 11.984225 39 1 0 3.191750 4.971227 8.635015 40 1 0 1.514481 5.971100 7.117718 41 1 0 1.950160 8.707146 2.381126 42 1 0 0.405454 10.868386 -0.977349 43 1 0 -1.620077 11.499998 0.395497 44 1 0 -0.926491 11.086841 4.818670 45 1 0 -0.258428 10.105041 6.133488 46 1 0 -0.459450 6.501165 3.614683 47 1 0 -2.233438 6.489527 3.626986 48 1 0 -1.363303 7.411829 2.393479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895847 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655788 4.232946 4.793052 0.000000 5 N 5.465223 3.901396 5.602828 2.833720 0.000000 6 N 5.932153 5.201292 6.241972 3.090317 1.352037 7 N 7.649805 5.378893 5.653014 4.465218 2.188366 8 N 2.552095 5.244560 7.431875 2.784457 4.357096 9 N 9.344777 12.672386 13.210577 9.039204 10.129969 10 C 7.215394 5.880043 6.218421 4.049763 2.082439 11 C 6.631133 4.071548 5.225772 3.778718 1.345561 12 C 4.111996 3.001380 5.819803 2.422202 1.446413 13 C 4.042799 2.872116 4.880184 1.404411 2.497364 14 C 2.845142 2.993076 5.875740 2.436860 3.846912 15 C 3.701613 3.809250 5.599699 2.949534 5.052507 16 C 1.736779 4.211309 7.169750 2.945723 4.263205 17 C 1.719411 6.317027 9.540368 5.003185 5.931293 18 C 2.541085 6.331336 8.806093 4.104949 5.332728 19 C 8.190890 11.560386 12.310125 8.009559 9.135725 20 C 3.986165 7.617635 9.514757 4.782757 6.031335 21 C 4.702628 8.695768 10.862739 6.098534 7.015227 22 C 6.074934 9.921733 11.666174 6.984926 7.919278 23 C 6.761097 10.196337 11.260777 6.791578 7.965984 24 C 6.291550 9.298320 9.966210 5.639244 7.112423 25 C 4.977208 7.980656 9.022017 4.504065 6.096164 26 C 5.266809 2.371879 3.619181 2.355671 3.026424 27 C 6.425763 3.620458 2.345400 2.647563 3.662682 28 C 7.587082 4.073153 1.343353 4.030719 4.681034 29 C 7.825935 3.614677 2.347564 4.941177 5.159384 30 C 6.909567 2.344417 3.603893 4.791504 4.726965 31 C 5.596052 1.358424 4.058273 3.678795 3.697552 32 H 7.992285 6.954080 6.883968 4.778992 3.124255 33 H 6.832322 3.481888 4.982711 4.259339 2.135149 34 H 4.152555 4.778166 5.741805 0.975147 3.181409 35 H 2.840390 2.272334 6.215561 3.353163 4.125904 36 H 2.455738 7.228301 10.618626 6.066309 6.858901 37 H 4.426717 8.696529 11.380535 6.595567 7.263713 38 H 6.773529 10.779308 12.710991 8.004500 8.764685 39 H 7.115394 9.744785 9.815256 5.826351 7.440515 40 H 4.916542 7.368541 8.018342 3.656596 5.603441 41 H 6.572209 4.508161 2.587091 2.252230 3.767847 42 H 8.857837 4.504470 2.586076 5.983498 6.127150 43 H 7.341158 2.553453 4.504704 5.757969 5.456457 44 H 4.192061 2.293613 6.120140 3.357229 2.075656 45 H 3.519891 3.815267 6.768395 2.735859 2.038677 46 H 4.202084 4.644707 5.474518 2.605863 5.162413 47 H 3.441678 4.395130 6.574604 3.930900 5.958363 48 H 4.593696 3.481198 4.884394 3.352525 5.268179 6 7 8 9 10 6 N 0.000000 7 N 2.257682 0.000000 8 N 4.405747 6.398003 0.000000 9 N 9.120913 11.183553 7.630403 0.000000 10 C 1.317228 1.358431 5.693033 9.864874 0.000000 11 C 2.201806 1.316914 5.647983 11.285058 2.085397 12 C 2.432742 3.601248 3.367178 10.032845 3.470694 13 C 3.305910 4.409357 2.975197 10.018132 4.293873 14 C 4.603984 5.896060 2.478615 10.050285 5.722238 15 C 5.734265 6.926680 3.180215 10.370860 6.775102 16 C 4.694261 6.421752 1.299494 8.886875 5.964202 17 C 6.013415 8.036881 2.302590 7.750880 7.326224 18 C 5.212036 7.342978 1.381418 6.859047 6.510124 19 C 8.191151 10.315373 6.490325 1.156906 9.021721 20 C 5.585354 7.821835 2.466975 5.385415 6.794251 21 C 6.483476 8.736086 3.729492 4.826090 7.647366 22 C 7.202657 9.446434 4.874349 3.504855 8.253466 23 C 7.133350 9.328652 5.087712 2.591600 8.087190 24 C 6.322712 8.473406 4.253273 3.507912 7.278923 25 C 5.496889 7.681045 2.874711 4.829508 6.591646 26 C 4.055362 4.388751 4.436091 11.362540 4.686241 27 C 4.435929 4.483461 5.202353 11.549753 4.812329 28 C 5.526297 5.073469 6.548390 12.868141 5.673293 29 C 6.217064 5.551862 7.214573 13.945314 6.355020 30 C 5.952557 5.471639 6.687909 13.800504 6.259768 31 C 4.938840 4.910881 5.360952 12.572983 5.474845 32 H 2.097375 2.149941 6.306054 9.547427 1.080732 33 H 3.230636 2.143582 6.153150 12.238700 3.144724 34 H 3.183375 4.948428 1.961200 8.168746 4.305842 35 H 5.087973 6.147963 3.317772 10.941568 6.150214 36 H 6.884282 8.930849 3.344343 7.699993 8.181707 37 H 6.847201 9.059598 4.065123 5.629829 8.038649 38 H 8.028136 10.253033 5.831572 3.483623 9.046558 39 H 6.587894 8.618358 4.893811 3.489406 7.420636 40 H 5.097153 7.171729 2.528031 5.643668 6.169116 41 H 4.220477 4.524283 4.955779 10.755289 4.599035 42 H 7.165176 6.279524 8.287541 14.949234 7.182982 43 H 6.744901 6.151157 7.440582 14.702864 7.030084 44 H 3.259606 3.965359 4.086844 10.966438 4.120350 45 H 2.507165 4.178441 2.754714 9.210415 3.736044 46 H 5.621559 6.933403 3.006153 9.654355 6.640443 47 H 6.627316 7.918418 3.469825 10.538779 7.732033 48 H 6.095224 6.952796 4.188054 11.338052 6.996798 11 12 13 14 15 11 C 0.000000 12 C 2.529038 0.000000 13 C 3.380482 1.552108 0.000000 14 C 4.801644 2.546742 1.563646 0.000000 15 C 5.891887 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975747 2.527325 1.506669 2.481832 17 C 7.229045 4.805527 4.827550 3.916472 4.667642 18 C 6.667980 4.391127 4.281426 3.673976 4.351635 19 C 10.330428 8.961157 8.939235 8.924431 9.274619 20 C 7.366226 5.365348 5.294164 4.938758 5.488077 21 C 8.345217 6.398598 6.530839 6.145094 6.774875 22 C 9.214920 7.475294 7.596902 7.342413 7.890606 23 C 9.213332 7.668123 7.634496 7.542100 7.939752 24 C 8.334177 6.830282 6.609491 6.601389 6.880609 25 C 7.367839 5.636522 5.356529 5.241276 5.570724 26 C 3.313419 2.514659 1.525440 2.537088 3.000439 27 C 3.711261 3.579588 2.535116 3.621903 3.666174 28 C 4.379445 4.715228 3.805638 4.765441 4.658595 29 C 4.705263 5.072307 4.346934 5.118571 5.099413 30 C 4.392311 4.384548 3.843940 4.416956 4.642282 31 C 3.702391 3.103890 2.557425 3.121708 3.620385 32 H 3.128339 4.456548 5.220772 6.623062 7.623289 33 H 1.080486 2.867041 3.580527 4.883179 5.917510 34 H 4.326795 2.644617 1.931328 2.507984 3.107126 35 H 4.933360 2.744574 2.164613 1.092171 2.154604 36 H 8.153300 5.766510 5.886872 4.952379 5.664543 37 H 8.588738 6.547036 6.816563 6.306912 7.048964 38 H 10.049046 8.333773 8.556347 8.272498 8.869297 39 H 8.581025 7.288510 6.952844 7.078237 7.223007 40 H 6.822658 5.152530 4.643035 4.617551 4.797682 41 H 3.979936 3.821846 2.729825 3.865830 3.819173 42 H 5.535996 6.119008 5.429691 6.169034 6.063389 43 H 5.047563 5.061102 4.689136 5.087620 5.353320 44 H 2.737441 1.090178 2.183710 2.824586 4.234391 45 H 3.301974 1.089541 2.177438 2.730618 4.176338 46 H 6.050611 4.215427 2.777056 2.167137 1.091028 47 H 6.849802 4.714549 3.512396 2.173208 1.092111 48 H 5.885030 4.246417 2.832499 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718352 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540146 4.932869 3.762616 2.453798 2.418188 25 C 4.158404 3.753230 2.486498 3.719712 1.397670 26 C 3.869846 6.254714 5.768851 10.311373 6.779076 27 C 4.880528 7.249790 6.575020 10.562584 7.396990 28 C 6.130257 8.536178 7.923464 11.900638 8.774651 29 C 6.575740 8.987574 8.560701 12.938535 9.562231 30 C 5.867740 8.211910 7.964557 12.743803 9.100189 31 C 4.528022 6.853837 6.612099 11.496467 7.769604 32 H 6.742747 7.914492 7.011075 8.798032 7.081366 33 H 5.746394 7.658102 7.228179 11.255234 8.074436 34 H 2.474107 4.225376 3.211213 7.113457 3.810176 35 H 2.119766 4.262939 4.330781 9.802261 5.703117 36 H 3.490691 1.079139 2.203808 6.596904 2.931261 37 H 4.821511 2.743972 2.723855 4.582882 2.157279 38 H 6.860838 5.069335 4.645773 2.670527 3.401931 39 H 6.182212 5.870261 4.631731 2.672863 3.401049 40 H 3.778539 4.019626 2.684245 4.593210 2.146479 41 H 4.904319 7.156601 6.307582 9.811073 6.943510 42 H 7.639393 10.053120 9.636627 13.957823 10.632568 43 H 6.506233 8.763129 8.656877 13.628124 9.867355 44 H 3.400091 5.170482 5.022250 9.879280 6.135978 45 H 2.558893 3.943989 3.543070 8.124838 4.482526 46 H 2.770014 4.799535 4.202650 8.595179 5.103893 47 H 2.686099 4.466775 4.388920 9.434106 5.580487 48 H 3.436651 5.700039 5.408254 10.257275 6.537453 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042202 9.084502 9.045276 7.945160 6.735456 27 C 8.719939 9.630806 9.394170 8.181369 7.095178 28 C 10.100128 11.012928 10.754777 9.521497 8.457554 29 C 10.849761 11.861610 11.730235 10.552601 9.408153 30 C 10.321280 11.431540 11.461747 10.378818 9.147421 31 C 8.966272 10.098752 10.187339 9.154923 7.893489 32 H 7.840306 8.276756 8.007405 7.256829 6.763178 33 H 9.082929 10.036290 10.088845 9.190131 8.144387 34 H 5.130295 6.017340 5.859938 4.746420 3.564674 35 H 6.797622 8.066600 8.396717 7.543976 6.170920 36 H 2.929302 4.245968 5.259988 5.268301 4.272717 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285358 9.081959 8.713660 7.448274 6.462976 42 H 11.926878 12.928198 12.768834 11.570978 10.447660 43 H 11.040685 12.203099 12.317361 11.281470 10.017615 44 H 7.090745 8.244604 8.557821 7.787013 6.556628 45 H 5.413422 6.511701 6.812630 6.099616 4.913815 46 H 6.457848 7.445123 7.323687 6.167815 4.937681 47 H 6.776720 7.932030 8.084717 7.119858 5.808023 48 H 7.837836 8.941700 8.944281 7.835640 6.553123 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660991 5.655561 6.493314 7.263094 7.268257 33 H 3.139857 3.619034 4.026047 4.049326 3.616191 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985818 5.040570 4.088537 36 H 7.308530 8.324965 9.605879 10.026604 9.206685 37 H 8.337298 9.155007 10.520314 11.155518 10.503043 38 H 10.059585 10.651292 12.034966 12.853462 12.377007 39 H 8.172543 8.225630 9.514300 10.638468 10.605578 40 H 5.921329 6.165156 7.505914 8.506518 8.338100 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899074 4.952534 4.021216 45 H 3.460109 4.490121 5.708640 6.124916 5.416832 46 H 3.319199 3.651097 4.734073 5.440769 5.224089 47 H 4.011040 4.727884 5.640798 5.965559 5.414586 48 H 2.674018 3.196308 3.933212 4.245557 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516407 0.000000 33 H 3.128577 4.158446 0.000000 34 H 4.437025 4.934844 4.911488 0.000000 35 H 2.822061 7.124884 4.814854 3.506072 0.000000 36 H 7.851678 8.718831 8.589420 5.264572 5.207349 37 H 9.126924 8.298046 9.263268 5.657345 6.806061 38 H 11.029193 9.025764 10.875299 7.038962 8.934047 39 H 9.456481 7.310648 9.459404 5.028718 8.083662 40 H 7.142025 6.411352 7.557658 2.781549 5.630642 41 H 3.363022 5.301014 4.159815 3.175948 4.518453 42 H 3.383933 8.049222 4.813670 6.931872 6.047473 43 H 2.131760 8.058615 4.140118 6.556103 4.556138 44 H 2.785536 5.155753 2.705633 3.635896 2.578561 45 H 4.092605 4.583710 3.796960 2.550770 3.021589 46 H 4.245162 7.382243 6.227233 2.679919 3.059485 47 H 4.435596 8.574527 6.848996 3.916091 2.519366 48 H 3.077752 7.890660 5.746815 3.777904 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318207 0.000000 38 H 4.710395 2.458442 0.000000 39 H 6.280029 4.949500 4.293819 0.000000 40 H 4.740674 4.289742 4.949693 2.472886 0.000000 41 H 8.232531 8.831840 10.124654 7.389842 5.487355 42 H 11.088049 12.237937 13.925124 11.616259 9.525937 43 H 9.708404 11.138173 13.116482 11.561496 9.251077 44 H 6.066340 7.098753 9.049577 8.302116 6.116762 45 H 4.852525 5.510578 7.327825 6.672137 4.604497 46 H 5.807941 6.890398 8.470674 6.393411 4.055691 47 H 5.354478 6.961445 8.862517 7.537789 5.147900 48 H 6.693419 8.112302 9.930217 8.103198 5.716273 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951103 4.496244 0.000000 45 H 4.572985 7.182440 6.060077 1.771719 0.000000 46 H 3.492024 6.395892 6.057932 4.764047 4.401445 47 H 4.896171 6.880266 5.993626 4.925802 4.822361 48 H 3.557673 5.141864 4.557520 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5213456219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000003 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3450 1083. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3128 1506. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000029 -0.000000607 -0.000000549 2 9 0.000000049 -0.000000061 -0.000000135 3 9 0.000000678 0.000000857 0.000000418 4 8 0.000000026 0.000000164 0.000000070 5 7 -0.000000116 -0.000000023 0.000000443 6 7 -0.000000660 0.000000355 0.000000620 7 7 -0.000000597 0.000000794 0.000000949 8 7 0.000000021 -0.000000240 -0.000000183 9 7 -0.000000405 -0.000000129 0.000000053 10 6 -0.000000494 -0.000000002 0.000000408 11 6 -0.000000199 0.000000225 0.000000472 12 6 -0.000000228 0.000000010 0.000000303 13 6 0.000000202 0.000000168 -0.000000049 14 6 0.000000139 -0.000000238 -0.000000262 15 6 0.000000617 0.000000012 -0.000000387 16 6 0.000000147 -0.000000295 -0.000000350 17 6 -0.000000261 -0.000000648 -0.000000411 18 6 -0.000000114 -0.000000345 -0.000000462 19 6 -0.000000214 -0.000000283 0.000000160 20 6 -0.000000185 -0.000000381 -0.000000206 21 6 -0.000000391 -0.000000477 -0.000000315 22 6 -0.000000480 -0.000000494 -0.000000204 23 6 -0.000000323 -0.000000226 -0.000000109 24 6 -0.000000038 -0.000000050 -0.000000017 25 6 -0.000000165 -0.000000108 -0.000000114 26 6 0.000000277 0.000000225 0.000000102 27 6 0.000000392 0.000000489 0.000000194 28 6 0.000000593 0.000000566 0.000000224 29 6 0.000000528 0.000000551 0.000000235 30 6 0.000000357 0.000000286 0.000000041 31 6 0.000000251 0.000000127 0.000000018 32 1 -0.000000598 0.000000469 0.000000871 33 1 -0.000000302 0.000000245 0.000000429 34 1 0.000000061 0.000000122 0.000000048 35 1 0.000000148 -0.000000235 -0.000000379 36 1 -0.000000309 -0.000000809 -0.000000612 37 1 -0.000000530 -0.000000721 -0.000000402 38 1 -0.000000597 -0.000000647 -0.000000226 39 1 0.000000043 0.000000126 0.000000095 40 1 0.000000116 0.000000053 -0.000000094 41 1 0.000000445 0.000000531 0.000000253 42 1 0.000000641 0.000000650 0.000000236 43 1 0.000000353 0.000000221 -0.000000013 44 1 -0.000000230 -0.000000081 0.000000003 45 1 -0.000000336 -0.000000117 0.000000085 46 1 0.000000548 0.000000069 -0.000000314 47 1 0.000000537 -0.000000191 -0.000000583 48 1 0.000000629 0.000000089 -0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000949 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000063 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 88 DE= 1.96D-11 DEPred=-1.08D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00169 0.00259 0.00310 0.00372 0.00793 Eigenvalues --- 0.01011 0.01209 0.01417 0.01637 0.01695 Eigenvalues --- 0.01827 0.01951 0.02000 0.02124 0.02131 Eigenvalues --- 0.02176 0.02181 0.02212 0.02227 0.02232 Eigenvalues --- 0.02237 0.02247 0.02250 0.02264 0.02273 Eigenvalues --- 0.02282 0.02295 0.02304 0.02317 0.02376 Eigenvalues --- 0.02513 0.02605 0.02746 0.03276 0.03554 Eigenvalues --- 0.04335 0.04787 0.05011 0.05130 0.05480 Eigenvalues --- 0.05597 0.05700 0.05991 0.06558 0.06912 Eigenvalues --- 0.07380 0.08234 0.09038 0.09529 0.12776 Eigenvalues --- 0.15586 0.15848 0.15919 0.15998 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16019 Eigenvalues --- 0.16034 0.16082 0.16895 0.17382 0.17573 Eigenvalues --- 0.19171 0.19837 0.21311 0.22036 0.22275 Eigenvalues --- 0.22698 0.23028 0.23335 0.23607 0.23717 Eigenvalues --- 0.24119 0.24666 0.24953 0.25001 0.25062 Eigenvalues --- 0.25162 0.25383 0.25871 0.26344 0.26985 Eigenvalues --- 0.28260 0.29012 0.29490 0.30472 0.31090 Eigenvalues --- 0.32756 0.33850 0.34304 0.34596 0.34730 Eigenvalues --- 0.34796 0.34982 0.35065 0.35121 0.35482 Eigenvalues --- 0.35533 0.35569 0.35590 0.35595 0.35662 Eigenvalues --- 0.35887 0.35952 0.36105 0.36252 0.37564 Eigenvalues --- 0.39443 0.39863 0.40670 0.42578 0.42828 Eigenvalues --- 0.43411 0.44156 0.46099 0.46252 0.46947 Eigenvalues --- 0.47213 0.47276 0.47560 0.47955 0.48255 Eigenvalues --- 0.48492 0.48858 0.50260 0.51962 0.52427 Eigenvalues --- 0.53117 0.53958 0.55614 0.59705 0.63253 Eigenvalues --- 0.66328 1.12256 1.31287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-6.68573035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49588 0.50412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 -0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 0.00000 2.64121 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 0.00000 -0.00000 2.61534 R46 2.04340 0.00000 -0.00000 0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61156 0.00000 0.00000 -0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.86977 -0.00000 -0.00000 0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 -0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 -0.00000 0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 0.00000 2.14561 A14 2.20805 0.00000 -0.00000 0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90275 0.00000 -0.00000 -0.00000 -0.00000 1.90275 A17 1.85277 0.00000 -0.00000 0.00000 0.00000 1.85277 A18 1.92415 0.00000 -0.00000 -0.00000 -0.00000 1.92415 A19 1.91619 0.00000 0.00000 -0.00000 0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 -0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 -0.00000 0.00000 0.00000 1.91367 A25 1.91267 -0.00000 0.00000 -0.00000 0.00000 1.91267 A26 1.92729 -0.00000 0.00000 -0.00000 0.00000 1.92729 A27 1.94565 -0.00000 -0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 -0.00000 0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 0.00000 1.93297 A36 1.89728 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.076771D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972952 7.928198 6.664834 2 9 0 -2.016160 10.804521 2.820273 3 9 0 2.344725 9.414225 -0.075982 4 8 0 1.087820 8.427465 4.442849 5 7 0 1.127872 11.183912 5.098875 6 7 0 2.113235 10.903740 5.981239 7 7 0 2.743730 12.571451 4.596195 8 7 0 -0.486057 7.382805 6.488526 9 7 0 3.760049 4.253340 12.002152 10 6 0 3.054939 11.759001 5.639462 11 6 0 1.526728 12.177223 4.283534 12 6 0 -0.105709 10.428692 5.104397 13 6 0 -0.056828 9.192876 4.166629 14 6 0 -1.345891 8.330527 4.365783 15 6 0 -1.351028 7.105476 3.440795 16 6 0 -1.469456 7.876122 5.796971 17 6 0 -2.189802 7.236955 8.030570 18 6 0 -0.870086 7.019975 7.764924 19 6 0 2.981408 4.724924 11.288179 20 6 0 0.124258 6.439273 8.684712 21 6 0 -0.111598 6.383511 10.062083 22 6 0 0.818869 5.820910 10.917628 23 6 0 2.013446 5.308002 10.404199 24 6 0 2.264015 5.367368 9.031248 25 6 0 1.324904 5.929151 8.183007 26 6 0 0.055929 9.654896 2.717218 27 6 0 1.166438 9.314374 1.949498 28 6 0 1.262908 9.758377 0.642230 29 6 0 0.289379 10.541635 0.048762 30 6 0 -0.823598 10.889377 0.803621 31 6 0 -0.916904 10.443664 2.108420 32 1 0 3.998579 11.804263 6.164322 33 1 0 0.904330 12.576059 3.495497 34 1 0 0.953501 8.014718 5.316067 35 1 0 -2.208351 8.957938 4.130503 36 1 0 -2.739666 7.013052 8.931712 37 1 0 -1.023530 6.799243 10.475482 38 1 0 0.630519 5.783487 11.984224 39 1 0 3.191755 4.971237 8.635014 40 1 0 1.514486 5.971113 7.117719 41 1 0 1.950161 8.707147 2.381131 42 1 0 0.405457 10.868379 -0.977350 43 1 0 -1.620076 11.499993 0.395493 44 1 0 -0.926491 11.086845 4.818668 45 1 0 -0.258429 10.105047 6.133488 46 1 0 -0.459450 6.501166 3.614689 47 1 0 -2.233437 6.489528 3.626990 48 1 0 -1.363302 7.411829 2.393483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895849 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655787 4.232946 4.793051 0.000000 5 N 5.465223 3.901397 5.602827 2.833721 0.000000 6 N 5.932154 5.201293 6.241968 3.090316 1.352037 7 N 7.649805 5.378893 5.653010 4.465217 2.188366 8 N 2.552095 5.244563 7.431874 2.784456 4.357099 9 N 9.344777 12.672390 13.210572 9.039204 10.129977 10 C 7.215394 5.880043 6.218415 4.049762 2.082438 11 C 6.631133 4.071548 5.225769 3.778718 1.345561 12 C 4.111996 3.001382 5.819802 2.422203 1.446413 13 C 4.042798 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993076 5.875740 2.436860 3.846912 15 C 3.701613 3.809250 5.599699 2.949534 5.052506 16 C 1.736779 4.211310 7.169749 2.945723 4.263206 17 C 1.719411 6.317030 9.540368 5.003185 5.931295 18 C 2.541085 6.331339 8.806092 4.104949 5.332732 19 C 8.190891 11.560390 12.310120 8.009559 9.135733 20 C 3.986165 7.617639 9.514755 4.782756 6.031340 21 C 4.702628 8.695775 10.862740 6.098536 7.015239 22 C 6.074934 9.921740 11.666173 6.984928 7.919290 23 C 6.761098 10.196341 11.260773 6.791578 7.965992 24 C 6.291550 9.298320 9.966203 5.639241 7.112424 25 C 4.977209 7.980655 9.022011 4.504062 6.096164 26 C 5.266809 2.371879 3.619182 2.355671 3.026423 27 C 6.425763 3.620458 2.345400 2.647562 3.662681 28 C 7.587083 4.073153 1.343353 4.030718 4.681033 29 C 7.825936 3.614677 2.347564 4.941176 5.159383 30 C 6.909568 2.344417 3.603893 4.791504 4.726964 31 C 5.596053 1.358424 4.058273 3.678794 3.697552 32 H 7.992286 6.954080 6.883961 4.778991 3.124255 33 H 6.832322 3.481887 4.982709 4.259339 2.135149 34 H 4.152553 4.778167 5.741804 0.975147 3.181410 35 H 2.840390 2.272335 6.215562 3.353163 4.125904 36 H 2.455738 7.228304 10.618626 6.066309 6.858904 37 H 4.426717 8.696539 11.380539 6.595572 7.263729 38 H 6.773529 10.779317 12.710992 8.004503 8.764701 39 H 7.115395 9.744783 9.815246 5.826346 7.440512 40 H 4.916542 7.368537 8.018332 3.656589 5.603434 41 H 6.572208 4.508162 2.587091 2.252229 3.767845 42 H 8.857838 4.504469 2.586076 5.983497 6.127149 43 H 7.341160 2.553452 4.504704 5.757969 5.456457 44 H 4.192062 2.293614 6.120139 3.357229 2.075656 45 H 3.519891 3.815269 6.768395 2.735860 2.038677 46 H 4.202083 4.644707 5.474519 2.605862 5.162413 47 H 3.441679 4.395129 6.574604 3.930900 5.958363 48 H 4.593698 3.481197 4.884394 3.352524 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405750 6.398006 0.000000 9 N 9.120922 11.183563 7.630402 0.000000 10 C 1.317228 1.358431 5.693035 9.864885 0.000000 11 C 2.201806 1.316914 5.647985 11.285066 2.085397 12 C 2.432742 3.601248 3.367180 10.032851 3.470694 13 C 3.305910 4.409356 2.975197 10.018133 4.293871 14 C 4.603984 5.896059 2.478615 10.050285 5.722237 15 C 5.734264 6.926678 3.180213 10.370855 6.775100 16 C 4.694262 6.421752 1.299494 8.886875 5.964202 17 C 6.013418 8.036884 2.302590 7.750881 7.326227 18 C 5.212040 7.342982 1.381418 6.859047 6.510128 19 C 8.191160 10.315383 6.490325 1.156906 9.021732 20 C 5.585361 7.821841 2.466975 5.385415 6.794258 21 C 6.483490 8.736099 3.729493 4.826090 7.647380 22 C 7.202671 9.446449 4.874350 3.504855 8.253481 23 C 7.133359 9.328661 5.087712 2.591600 8.087200 24 C 6.322714 8.473408 4.253272 3.507912 7.278925 25 C 5.496889 7.681044 2.874709 4.829508 6.591646 26 C 4.055360 4.388749 4.436091 11.362540 4.686238 27 C 4.435926 4.483458 5.202352 11.549751 4.812325 28 C 5.526294 5.073466 6.548389 12.868138 5.673288 29 C 6.217062 5.551859 7.214573 13.945313 6.355016 30 C 5.952556 5.471637 6.687910 13.800505 6.259765 31 C 4.938839 4.910879 5.360953 12.572984 5.474843 32 H 2.097375 2.149941 6.306057 9.547439 1.080732 33 H 3.230636 2.143582 6.153152 12.238707 3.144724 34 H 3.183376 4.948429 1.961199 8.168746 4.305843 35 H 5.087973 6.147962 3.317773 10.941568 6.150214 36 H 6.884286 8.930853 3.344343 7.699995 8.181711 37 H 6.847219 9.059616 4.065125 5.629829 8.038669 38 H 8.028154 10.253052 5.831573 3.483624 9.046578 39 H 6.587891 8.618354 4.893809 3.489406 7.420632 40 H 5.097145 7.171721 2.528029 5.643668 6.169107 41 H 4.220473 4.524279 4.955778 10.755285 4.599030 42 H 7.165174 6.279520 8.287541 14.949232 7.182978 43 H 6.744900 6.151155 7.440583 14.702866 7.030082 44 H 3.259606 3.965359 4.086847 10.966444 4.120350 45 H 2.507166 4.178442 2.754717 9.210422 3.736045 46 H 5.621558 6.933402 3.006150 9.654348 6.640441 47 H 6.627315 7.918417 3.469823 10.538774 7.732031 48 H 6.095223 6.952794 4.188052 11.338047 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380481 1.552108 0.000000 14 C 4.801643 2.546742 1.563646 0.000000 15 C 5.891886 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975748 2.527325 1.506669 2.481832 17 C 7.229047 4.805529 4.827550 3.916472 4.667640 18 C 6.667983 4.391130 4.281427 3.673976 4.351633 19 C 10.330436 8.961162 8.939237 8.924431 9.274615 20 C 7.366231 5.365352 5.294166 4.938757 5.488074 21 C 8.345229 6.398608 6.530843 6.145095 6.774872 22 C 9.214932 7.475303 7.596906 7.342413 7.890602 23 C 9.213340 7.668128 7.634498 7.542100 7.939748 24 C 8.334177 6.830283 6.609489 6.601387 6.880606 25 C 7.367838 5.636521 5.356527 5.241274 5.570721 26 C 3.313417 2.514659 1.525440 2.537088 3.000439 27 C 3.711258 3.579588 2.535115 3.621903 3.666174 28 C 4.379443 4.715227 3.805638 4.765442 4.658595 29 C 4.705261 5.072307 4.346935 5.118572 5.099413 30 C 4.392309 4.384549 3.843940 4.416956 4.642282 31 C 3.702390 3.103891 2.557425 3.121708 3.620385 32 H 3.128339 4.456548 5.220771 6.623061 7.623287 33 H 1.080486 2.867041 3.580527 4.883178 5.917509 34 H 4.326796 2.644618 1.931328 2.507984 3.107125 35 H 4.933359 2.744574 2.164613 1.092171 2.154604 36 H 8.153303 5.766512 5.886872 4.952379 5.664541 37 H 8.588755 6.547049 6.816569 6.306915 7.048962 38 H 10.049063 8.333785 8.556352 8.272499 8.869293 39 H 8.581021 7.288507 6.952840 7.078234 7.223003 40 H 6.822650 5.152524 4.643029 4.617548 4.797679 41 H 3.979933 3.821845 2.729824 3.865830 3.819174 42 H 5.535994 6.119008 5.429691 6.169034 6.063389 43 H 5.047562 5.061103 4.689136 5.087621 5.353319 44 H 2.737440 1.090178 2.183709 2.824586 4.234391 45 H 3.301974 1.089541 2.177438 2.730618 4.176339 46 H 6.050610 4.215426 2.777056 2.167137 1.091028 47 H 6.849801 4.714549 3.512396 2.173208 1.092111 48 H 5.885028 4.246417 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718353 3.028918 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198295 4.267479 1.434696 2.793822 24 C 5.540145 4.932870 3.762616 2.453798 2.418188 25 C 4.158403 3.753231 2.486498 3.719713 1.397671 26 C 3.869846 6.254714 5.768851 10.311373 6.779076 27 C 4.880528 7.249790 6.575019 10.562581 7.396989 28 C 6.130257 8.536178 7.923464 11.900635 8.774650 29 C 6.575741 8.987575 8.560701 12.938533 9.562231 30 C 5.867741 8.211912 7.964558 12.743803 9.100190 31 C 4.528023 6.853839 6.612101 11.496469 7.769605 32 H 6.742747 7.914495 7.011079 8.798044 7.081373 33 H 5.746394 7.658104 7.228182 11.255241 8.074441 34 H 2.474106 4.225376 3.211213 7.113457 3.810176 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490691 1.079139 2.203808 6.596906 2.931261 37 H 4.821513 2.743971 2.723856 4.582882 2.157279 38 H 6.860839 5.069335 4.645773 2.670527 3.401931 39 H 6.182211 5.870263 4.631731 2.672864 3.401049 40 H 3.778537 4.019627 2.684245 4.593210 2.146479 41 H 4.904319 7.156600 6.307581 9.811069 6.943508 42 H 7.639393 10.053121 9.636628 13.957822 10.632568 43 H 6.506234 8.763131 8.656879 13.628126 9.867356 44 H 3.400092 5.170485 5.022254 9.879286 6.135983 45 H 2.558894 3.943992 3.543074 8.124845 4.482531 46 H 2.770013 4.799532 4.202646 8.595172 5.103888 47 H 2.686099 4.466774 4.388918 9.434101 5.580484 48 H 3.436651 5.700038 5.408253 10.257270 6.537450 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042205 9.084505 9.045276 7.945157 6.735453 27 C 8.719941 9.630807 9.394168 8.181364 7.095173 28 C 10.100130 11.012929 10.754775 9.521492 8.457549 29 C 10.849764 11.861612 11.730234 10.552596 9.408149 30 C 10.321284 11.431544 11.461748 10.378815 9.147418 31 C 8.966277 10.098757 10.187341 9.154921 7.893487 32 H 7.840322 8.276773 8.007416 7.256831 6.763178 33 H 9.082941 10.036302 10.088852 9.190131 8.144386 34 H 5.130297 6.017342 5.859939 4.746418 3.564671 35 H 6.797624 8.066602 8.396717 7.543975 6.170918 36 H 2.929302 4.245967 5.259990 5.268303 4.272719 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285358 9.081958 8.713657 7.448268 6.462970 42 H 11.926881 12.928200 12.768833 11.570973 10.447656 43 H 11.040691 12.203104 12.317362 11.281468 10.017612 44 H 7.090755 8.244614 8.557827 7.787014 6.556628 45 H 5.413432 6.511712 6.812637 6.099619 4.913816 46 H 6.457843 7.445116 7.323680 6.167809 4.937676 47 H 6.776715 7.932025 8.084713 7.119855 5.808021 48 H 7.837834 8.941697 8.944277 7.835635 6.553120 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660989 5.655556 6.493308 7.263090 7.268254 33 H 3.139856 3.619033 4.026045 4.049325 3.616190 34 H 3.201536 3.615001 4.998082 5.879700 5.637723 35 H 2.758639 4.033984 4.985819 5.040572 4.088538 36 H 7.308531 8.324965 9.605879 10.026605 9.206687 37 H 8.337304 9.155012 10.520319 11.155524 10.503051 38 H 10.059590 10.651295 12.034969 12.853466 12.377013 39 H 8.172537 8.225623 9.514292 10.638460 10.605572 40 H 5.921322 6.165147 7.505906 8.506510 8.338093 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969148 4.899074 4.952534 4.021217 45 H 3.460110 4.490121 5.708640 6.124916 5.416833 46 H 3.319199 3.651097 4.734073 5.440769 5.224089 47 H 4.011039 4.727884 5.640797 5.965558 5.414585 48 H 2.674017 3.196308 3.933211 4.245557 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516405 0.000000 33 H 3.128575 4.158445 0.000000 34 H 4.437025 4.934844 4.911489 0.000000 35 H 2.822062 7.124883 4.814853 3.506072 0.000000 36 H 7.851679 8.718836 8.589423 5.264571 5.207349 37 H 9.126933 8.298066 9.263284 5.657349 6.806065 38 H 11.029200 9.025786 10.875315 7.038965 8.934050 39 H 9.456477 7.310644 9.459400 5.028714 8.083659 40 H 7.142019 6.411343 7.557651 2.781542 5.630639 41 H 3.363022 5.301008 4.159814 3.175947 4.518453 42 H 3.383933 8.049217 4.813669 6.931871 6.047474 43 H 2.131760 8.058613 4.140117 6.556103 4.556140 44 H 2.785537 5.155753 2.705632 3.635896 2.578561 45 H 4.092606 4.583710 3.796960 2.550771 3.021590 46 H 4.245162 7.382241 6.227232 2.679917 3.059485 47 H 4.435595 8.574525 6.848995 3.916090 2.519366 48 H 3.077751 7.890657 5.746813 3.777903 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318203 0.000000 38 H 4.710394 2.458442 0.000000 39 H 6.280031 4.949500 4.293819 0.000000 40 H 4.740677 4.289743 4.949693 2.472886 0.000000 41 H 8.232530 8.831843 10.124655 7.389833 5.487346 42 H 11.088050 12.237943 13.925128 11.616251 9.525929 43 H 9.708406 11.138182 13.116489 11.561490 9.251071 44 H 6.066343 7.098767 9.049589 8.302114 6.116757 45 H 4.852528 5.510593 7.327838 6.672136 4.604492 46 H 5.807938 6.890393 8.470667 6.393406 4.055687 47 H 5.354476 6.961440 8.862511 7.537786 5.147900 48 H 6.693418 8.112300 9.930213 8.103193 5.716269 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951104 4.496245 0.000000 45 H 4.572984 7.182440 6.060078 1.771719 0.000000 46 H 3.492025 6.395893 6.057932 4.764047 4.401445 47 H 4.896171 6.880265 5.993625 4.925802 4.822362 48 H 3.557672 5.141864 4.557519 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5212922382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000009 0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2393 2213. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2960 906. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 2 cycles NFock= 2 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 -0.000000086 -0.000000613 -0.000000598 2 9 0.000000054 -0.000000072 -0.000000058 3 9 0.000000657 0.000000860 0.000000427 4 8 0.000000018 0.000000200 0.000000137 5 7 -0.000000140 -0.000000043 0.000000458 6 7 -0.000000589 0.000000214 0.000000334 7 7 -0.000000520 0.000000571 0.000000781 8 7 -0.000000013 -0.000000232 -0.000000126 9 7 -0.000000444 -0.000000101 0.000000059 10 6 -0.000000490 0.000000277 0.000000762 11 6 -0.000000320 0.000000374 0.000000560 12 6 -0.000000240 0.000000052 0.000000221 13 6 0.000000231 0.000000075 -0.000000098 14 6 0.000000154 -0.000000147 -0.000000291 15 6 0.000000626 -0.000000050 -0.000000394 16 6 0.000000138 -0.000000356 -0.000000336 17 6 -0.000000213 -0.000000670 -0.000000388 18 6 -0.000000068 -0.000000341 -0.000000547 19 6 -0.000000039 -0.000000391 0.000000277 20 6 -0.000000176 -0.000000382 -0.000000162 21 6 -0.000000397 -0.000000444 -0.000000385 22 6 -0.000000530 -0.000000379 -0.000000122 23 6 -0.000000388 -0.000000181 -0.000000140 24 6 -0.000000040 -0.000000131 -0.000000159 25 6 -0.000000258 -0.000000093 -0.000000133 26 6 0.000000213 0.000000248 0.000000078 27 6 0.000000345 0.000000505 0.000000199 28 6 0.000000624 0.000000585 0.000000175 29 6 0.000000526 0.000000535 0.000000266 30 6 0.000000359 0.000000303 0.000000038 31 6 0.000000318 0.000000086 -0.000000000 32 1 -0.000000576 0.000000462 0.000000882 33 1 -0.000000298 0.000000235 0.000000475 34 1 0.000000083 0.000000116 0.000000056 35 1 0.000000162 -0.000000225 -0.000000376 36 1 -0.000000306 -0.000000795 -0.000000594 37 1 -0.000000496 -0.000000655 -0.000000409 38 1 -0.000000544 -0.000000593 -0.000000200 39 1 0.000000038 0.000000052 0.000000103 40 1 0.000000081 -0.000000014 -0.000000080 41 1 0.000000441 0.000000521 0.000000244 42 1 0.000000645 0.000000652 0.000000231 43 1 0.000000359 0.000000227 -0.000000010 44 1 -0.000000255 -0.000000098 0.000000022 45 1 -0.000000315 -0.000000133 0.000000066 46 1 0.000000524 0.000000082 -0.000000332 47 1 0.000000528 -0.000000194 -0.000000579 48 1 0.000000618 0.000000103 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000882 RMS 0.000000372 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 0.000000072 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 89 DE= 1.64D-11 DEPred=-6.08D-12 R=-2.69D+00 Trust test=-2.69D+00 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00237 0.00295 0.00333 0.00433 0.00788 Eigenvalues --- 0.01011 0.01194 0.01435 0.01597 0.01652 Eigenvalues --- 0.01826 0.01951 0.02001 0.02123 0.02131 Eigenvalues --- 0.02177 0.02183 0.02214 0.02226 0.02232 Eigenvalues --- 0.02238 0.02248 0.02251 0.02264 0.02275 Eigenvalues --- 0.02287 0.02293 0.02303 0.02317 0.02364 Eigenvalues --- 0.02513 0.02590 0.02755 0.03271 0.03551 Eigenvalues --- 0.04306 0.04793 0.04972 0.05129 0.05474 Eigenvalues --- 0.05593 0.05696 0.05995 0.06545 0.06865 Eigenvalues --- 0.07377 0.08240 0.09051 0.09473 0.12723 Eigenvalues --- 0.15455 0.15845 0.15913 0.15992 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16015 Eigenvalues --- 0.16031 0.16066 0.16910 0.17312 0.17581 Eigenvalues --- 0.19158 0.19760 0.21331 0.22032 0.22235 Eigenvalues --- 0.22571 0.23048 0.23294 0.23592 0.23671 Eigenvalues --- 0.24064 0.24670 0.24948 0.25000 0.25071 Eigenvalues --- 0.25150 0.25401 0.25860 0.26243 0.26544 Eigenvalues --- 0.28159 0.28989 0.29495 0.30422 0.31119 Eigenvalues --- 0.32666 0.33669 0.34283 0.34589 0.34677 Eigenvalues --- 0.34733 0.34972 0.35032 0.35095 0.35479 Eigenvalues --- 0.35533 0.35566 0.35591 0.35607 0.35663 Eigenvalues --- 0.35882 0.35943 0.36104 0.36216 0.37502 Eigenvalues --- 0.39421 0.39905 0.40562 0.42536 0.42833 Eigenvalues --- 0.43407 0.43983 0.45818 0.46101 0.46951 Eigenvalues --- 0.47193 0.47277 0.47562 0.47872 0.48245 Eigenvalues --- 0.48438 0.48833 0.50105 0.51957 0.52388 Eigenvalues --- 0.53115 0.53959 0.55578 0.59656 0.63277 Eigenvalues --- 0.66122 1.12284 1.30944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.17044100D-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= 2.37224740D-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 3.28204 0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90275 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 -0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.393806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972946 7.928190 6.664826 2 9 0 -2.016160 10.804514 2.820278 3 9 0 2.344731 9.414251 -0.075982 4 8 0 1.087825 8.427461 4.442845 5 7 0 1.127864 11.183909 5.098878 6 7 0 2.113231 10.903739 5.981237 7 7 0 2.743699 12.571480 4.596218 8 7 0 -0.486052 7.382790 6.488517 9 7 0 3.760040 4.253339 12.002162 10 6 0 3.054922 11.759018 5.639472 11 6 0 1.526704 12.177239 4.283552 12 6 0 -0.105712 10.428680 5.104399 13 6 0 -0.056825 9.192868 4.166626 14 6 0 -1.345885 8.330513 4.365774 15 6 0 -1.351012 7.105464 3.440783 16 6 0 -1.469451 7.876107 5.796961 17 6 0 -2.189796 7.236953 8.030565 18 6 0 -0.870081 7.019969 7.764917 19 6 0 2.981402 4.724922 11.288185 20 6 0 0.124260 6.439269 8.684708 21 6 0 -0.111562 6.383587 10.062088 22 6 0 0.818902 5.820987 10.917636 23 6 0 2.013442 5.307999 10.404201 24 6 0 2.263979 5.367285 9.031241 25 6 0 1.324870 5.929069 8.182997 26 6 0 0.055932 9.654896 2.717218 27 6 0 1.166443 9.314383 1.949496 28 6 0 1.262913 9.758394 0.642231 29 6 0 0.289382 10.541653 0.048767 30 6 0 -0.823597 10.889387 0.803627 31 6 0 -0.916903 10.443665 2.108424 32 1 0 3.998562 11.804287 6.164332 33 1 0 0.904299 12.576075 3.495521 34 1 0 0.953506 8.014708 5.316060 35 1 0 -2.208346 8.957921 4.130491 36 1 0 -2.739658 7.013051 8.931708 37 1 0 -1.023464 6.799384 10.475487 38 1 0 0.630579 5.783627 11.984239 39 1 0 3.191690 4.971093 8.635003 40 1 0 1.514425 5.970972 7.117701 41 1 0 1.950167 8.707155 2.381125 42 1 0 0.405459 10.868404 -0.977343 43 1 0 -1.620077 11.500002 0.395502 44 1 0 -0.926499 11.086829 4.818674 45 1 0 -0.258428 10.105030 6.133490 46 1 0 -0.459434 6.501155 3.614682 47 1 0 -2.233422 6.489515 3.626970 48 1 0 -1.363279 7.411821 2.393472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895837 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655785 4.232945 4.793053 0.000000 5 N 5.465211 3.901390 5.602824 2.833723 0.000000 6 N 5.932148 5.201286 6.241961 3.090317 1.352036 7 N 7.649792 5.378884 5.653027 4.465237 2.188366 8 N 2.552095 5.244559 7.431878 2.784457 4.357100 9 N 9.344774 12.672386 13.210590 9.039210 10.129979 10 C 7.215386 5.880035 6.218418 4.049774 2.082438 11 C 6.631118 4.071539 5.225783 3.778733 1.345561 12 C 4.111983 3.001378 5.819802 2.422202 1.446413 13 C 4.042793 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993076 5.875740 2.436859 3.846913 15 C 3.701622 3.809254 5.599701 2.949530 5.052506 16 C 1.736779 4.211306 7.169751 2.945723 4.263205 17 C 1.719412 6.317019 9.540370 5.003183 5.931283 18 C 2.541084 6.331329 8.806095 4.104948 5.332724 19 C 8.190888 11.560385 12.310136 8.009564 9.135734 20 C 3.986163 7.617630 9.514762 4.782757 6.031335 21 C 4.702628 8.695740 10.862723 6.098512 7.015178 22 C 6.074933 9.921709 11.666162 6.984909 7.919238 23 C 6.761094 10.196335 11.260786 6.791582 7.965991 24 C 6.291545 9.298339 9.966241 5.639273 7.112478 25 C 4.977203 7.980676 9.022047 4.504097 6.096224 26 C 5.266804 2.371879 3.619181 2.355671 3.026420 27 C 6.425761 3.620458 2.345400 2.647564 3.662679 28 C 7.587081 4.073153 1.343352 4.030720 4.681029 29 C 7.825931 3.614678 2.347564 4.941177 5.159376 30 C 6.909561 2.344417 3.603893 4.791505 4.726957 31 C 5.596045 1.358424 4.058273 3.678795 3.697546 32 H 7.992280 6.954072 6.883963 4.779002 3.124255 33 H 6.832302 3.481876 4.982731 4.259354 2.135149 34 H 4.152551 4.778165 5.741807 0.975147 3.181415 35 H 2.840389 2.272333 6.215558 3.353162 4.125905 36 H 2.455740 7.228292 10.618628 6.066307 6.858890 37 H 4.426717 8.696478 11.380500 6.595525 7.263621 38 H 6.773530 10.779272 12.710967 8.004472 8.764618 39 H 7.115389 9.744820 9.815307 5.826398 7.440607 40 H 4.916534 7.368582 8.018395 3.656663 5.603551 41 H 6.572208 4.508161 2.587091 2.252232 3.767847 42 H 8.857834 4.504470 2.586076 5.983499 6.127142 43 H 7.341152 2.553454 4.504704 5.757970 5.456449 44 H 4.192042 2.293611 6.120141 3.357229 2.075655 45 H 3.519880 3.815268 6.768394 2.735857 2.038677 46 H 4.202089 4.644714 5.474529 2.605862 5.162415 47 H 3.441693 4.395130 6.574604 3.930899 5.958363 48 H 4.593705 3.481204 4.884390 3.352516 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405755 6.398015 0.000000 9 N 9.120928 11.183579 7.630403 0.000000 10 C 1.317228 1.358431 5.693044 9.864899 0.000000 11 C 2.201806 1.316914 5.647990 11.285075 2.085397 12 C 2.432742 3.601248 3.367178 10.032847 3.470694 13 C 3.305909 4.409365 2.975197 10.018135 4.293876 14 C 4.603986 5.896066 2.478615 10.050286 5.722242 15 C 5.734264 6.926689 3.180212 10.370858 6.775106 16 C 4.694265 6.421756 1.299494 8.886875 5.964206 17 C 6.013410 8.036871 2.302591 7.750877 7.326218 18 C 5.212037 7.342979 1.381418 6.859046 6.510127 19 C 8.191166 10.315397 6.490325 1.156906 9.021745 20 C 5.585360 7.821843 2.466975 5.385414 6.794260 21 C 6.483426 8.736033 3.729485 4.826090 7.647314 22 C 7.202617 9.446393 4.874344 3.504855 8.253425 23 C 7.133363 9.328671 5.087712 2.591600 8.087210 24 C 6.322781 8.473487 4.253278 3.507912 7.279007 25 C 5.496963 7.681125 2.874718 4.829508 6.591730 26 C 4.055355 4.388757 4.436092 11.362545 4.686239 27 C 4.435921 4.483475 5.202355 11.549762 4.812330 28 C 5.526287 5.073479 6.548392 12.868151 5.673290 29 C 6.217052 5.551863 7.214575 13.945322 6.355012 30 C 5.952547 5.471635 6.687909 13.800509 6.259758 31 C 4.938832 4.910878 5.360951 12.572986 5.474838 32 H 2.097375 2.149941 6.306067 9.547458 1.080732 33 H 3.230636 2.143583 6.153154 12.238714 3.144724 34 H 3.183382 4.948447 1.961200 8.168751 4.305857 35 H 5.087976 6.147964 3.317774 10.941569 6.150217 36 H 6.884276 8.930835 3.344343 7.699986 8.181698 37 H 6.847106 9.059493 4.065108 5.629831 8.038548 38 H 8.028065 10.252955 5.831565 3.483623 9.046480 39 H 6.588007 8.618489 4.893820 3.489406 7.420771 40 H 5.097284 7.171869 2.528045 5.643669 6.169260 41 H 4.220471 4.524304 4.955782 10.755300 4.599041 42 H 7.165164 6.279523 8.287543 14.949243 7.182972 43 H 6.744890 6.151147 7.440583 14.702868 7.030073 44 H 3.259606 3.965354 4.086841 10.966436 4.120347 45 H 2.507166 4.178439 2.754713 9.210412 3.736043 46 H 5.621559 6.933420 3.006147 9.654350 6.640452 47 H 6.627317 7.918426 3.469826 10.538781 7.732038 48 H 6.095217 6.952801 4.188050 11.338048 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529038 0.000000 13 C 3.380489 1.552109 0.000000 14 C 4.801648 2.546743 1.563647 0.000000 15 C 5.891894 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975744 2.527324 1.506669 2.481833 17 C 7.229032 4.805515 4.827546 3.916472 4.667649 18 C 6.667977 4.391119 4.281423 3.673975 4.351637 19 C 10.330443 8.961157 8.939238 8.924432 9.274617 20 C 7.366228 5.365342 5.294163 4.938757 5.488077 21 C 8.345166 6.398554 6.530814 6.145085 6.774882 22 C 9.214879 7.475257 7.596883 7.342406 7.890611 23 C 9.213344 7.668121 7.634498 7.542100 7.939750 24 C 8.334242 6.830318 6.609516 6.601396 6.880599 25 C 7.367906 5.636562 5.356557 5.241284 5.570713 26 C 3.313425 2.514658 1.525440 2.537088 3.000441 27 C 3.711273 3.579588 2.535116 3.621903 3.666175 28 C 4.379454 4.715227 3.805638 4.765442 4.658598 29 C 4.705265 5.072305 4.346934 5.118572 5.099417 30 C 4.392307 4.384547 3.843940 4.416956 4.642287 31 C 3.702388 3.103888 2.557425 3.121708 3.620389 32 H 3.128339 4.456548 5.220775 6.623067 7.623293 33 H 1.080487 2.867039 3.580534 4.883181 5.917517 34 H 4.326811 2.644618 1.931328 2.507983 3.107120 35 H 4.933360 2.744576 2.164613 1.092171 2.154603 36 H 8.153284 5.766497 5.886868 4.952380 5.664551 37 H 8.588640 6.546957 6.816516 6.306894 7.048974 38 H 10.048975 8.333717 8.556315 8.272488 8.869307 39 H 8.581133 7.288572 6.952886 7.078249 7.222991 40 H 6.822778 5.152610 4.643091 4.617566 4.797659 41 H 3.979954 3.821846 2.729825 3.865830 3.819172 42 H 5.535996 6.119007 5.429690 6.169034 6.063394 43 H 5.047555 5.061101 4.689136 5.087621 5.353325 44 H 2.737435 1.090178 2.183710 2.824585 4.234391 45 H 3.301971 1.089541 2.177438 2.730621 4.176339 46 H 6.050625 4.215428 2.777059 2.167138 1.091028 47 H 6.849807 4.714549 3.512396 2.173207 1.092111 48 H 5.885033 4.246415 2.832494 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607850 5.702156 0.000000 20 C 3.597708 2.533586 1.473751 4.228515 0.000000 21 C 4.718346 3.028923 2.501465 3.717648 1.398531 22 C 5.973391 4.403681 3.772249 2.452564 2.418836 23 C 6.320790 5.198290 4.267478 1.434696 2.793821 24 C 5.540149 4.932861 3.762615 2.453798 2.418187 25 C 4.158408 3.753222 2.486497 3.719713 1.397670 26 C 3.869845 6.254711 5.768849 10.311377 6.779075 27 C 4.880528 7.249790 6.575020 10.562592 7.396992 28 C 6.130258 8.536178 7.923465 11.900647 8.774654 29 C 6.575740 8.987572 8.560700 12.938541 9.562232 30 C 5.867739 8.211906 7.964554 12.743807 9.100188 31 C 4.528020 6.853832 6.612095 11.496470 7.769602 32 H 6.742753 7.914489 7.011081 8.798062 7.081378 33 H 5.746391 7.658085 7.228173 11.255246 8.074435 34 H 2.474106 4.225374 3.211212 7.113461 3.810176 35 H 2.119766 4.262939 4.330781 9.802263 5.703118 36 H 3.490692 1.079139 2.203807 6.596897 2.931257 37 H 4.821498 2.743983 2.723853 4.582884 2.157277 38 H 6.860832 5.069341 4.645772 2.670527 3.401931 39 H 6.182218 5.870252 4.631731 2.672863 3.401049 40 H 3.778547 4.019612 2.684242 4.593212 2.146478 41 H 4.904321 7.156602 6.307584 9.811083 6.943515 42 H 7.639393 10.053118 9.636626 13.957831 10.632569 43 H 6.506232 8.763124 8.656874 13.628127 9.867353 44 H 3.400085 5.170465 5.022239 9.879277 6.135970 45 H 2.558892 3.943976 3.543060 8.124835 4.482518 46 H 2.770013 4.799539 4.202649 8.595174 5.103890 47 H 2.686103 4.466790 4.388927 9.434108 5.580493 48 H 3.436651 5.700046 5.408254 10.257271 6.537452 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783153 2.406992 1.384574 0.000000 26 C 8.042179 9.084484 9.045279 7.945185 6.735483 27 C 8.719920 9.630791 9.394176 8.181398 7.095208 28 C 10.100109 11.012914 10.754784 9.521526 8.457584 29 C 10.849740 11.861593 11.730240 10.552628 9.408180 30 C 10.321256 11.431520 11.461749 10.378842 9.147446 31 C 8.966246 10.098732 10.187340 9.154946 7.893513 32 H 7.840255 8.276715 8.007430 7.256923 6.763270 33 H 9.082878 10.036249 10.088854 9.190189 8.144446 34 H 5.130274 6.017324 5.859942 4.746447 3.564706 35 H 6.797613 8.066593 8.396717 7.543985 6.170929 36 H 2.929313 4.245972 5.259981 5.268286 4.272702 37 H 1.084137 2.132386 3.384097 3.865752 3.395237 38 H 2.146018 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146403 40 H 3.388731 3.865974 3.389636 2.141939 1.082839 41 H 8.285341 9.081946 8.713668 7.448305 6.463008 42 H 11.926857 12.928182 12.768839 11.571005 10.447687 43 H 11.040661 12.203079 12.317362 11.281493 10.017638 44 H 7.090698 8.244565 8.557817 7.787043 6.556662 45 H 5.413371 6.511660 6.812626 6.099649 4.913854 46 H 6.457854 7.445127 7.323682 6.167800 4.937664 47 H 6.776743 7.932050 8.084720 7.119842 5.808005 48 H 7.837839 8.941702 8.944277 7.835630 6.553113 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660989 5.655560 6.493308 7.263084 7.268247 33 H 3.139867 3.619053 4.026064 4.049334 3.616191 34 H 3.201537 3.615003 4.998085 5.879701 5.637723 35 H 2.758636 4.033981 4.985815 5.040567 4.088534 36 H 7.308527 8.324965 9.605879 10.026602 9.206681 37 H 8.337253 9.154968 10.520275 11.155475 10.502997 38 H 10.059554 10.651265 12.034940 12.853432 12.376975 39 H 8.172587 8.225679 9.514349 10.638514 10.605620 40 H 5.921381 6.165212 7.505967 8.506567 8.338147 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726118 3.969150 4.899075 4.952534 4.021216 45 H 3.460110 4.490120 5.708639 6.124915 5.416832 46 H 3.319206 3.651105 4.734083 5.440780 5.224100 47 H 4.011039 4.727883 5.640798 5.965559 5.414586 48 H 2.674016 3.196303 3.933209 4.245559 3.861648 31 32 33 34 35 31 C 0.000000 32 H 6.516400 0.000000 33 H 3.128576 4.158446 0.000000 34 H 4.437025 4.934859 4.911501 0.000000 35 H 2.822059 7.124887 4.814850 3.506071 0.000000 36 H 7.851672 8.718825 8.589399 5.264570 5.207350 37 H 9.126877 8.297943 9.263172 5.657306 6.806042 38 H 11.029160 9.025684 10.875229 7.038936 8.934036 39 H 9.456522 7.310799 9.459502 5.028761 8.083676 40 H 7.142072 6.411506 7.557766 2.781618 5.630659 41 H 3.363022 5.301018 4.159838 3.175950 4.518451 42 H 3.383933 8.049210 4.813678 6.931873 6.047470 43 H 2.131760 8.058603 4.140111 6.556103 4.556136 44 H 2.785536 5.155750 2.705625 3.635896 2.578562 45 H 4.092605 4.583708 3.796956 2.550768 3.021597 46 H 4.245170 7.382252 6.227247 2.679913 3.059485 47 H 4.435595 8.574533 6.848999 3.916089 2.519363 48 H 3.077756 7.890657 5.746820 3.777895 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318239 0.000000 38 H 4.710407 2.458446 0.000000 39 H 6.280010 4.949501 4.293819 0.000000 40 H 4.740652 4.289741 4.949694 2.472889 0.000000 41 H 8.232532 8.831804 10.124630 7.389894 5.487415 42 H 11.088048 12.237895 13.925094 11.616306 9.525985 43 H 9.708398 11.138126 13.116448 11.561536 9.251121 44 H 6.066322 7.098670 9.049517 8.302172 6.116832 45 H 4.852511 5.510491 7.327764 6.672195 4.604575 46 H 5.807946 6.890408 8.470683 6.393389 4.055658 47 H 5.354494 6.961480 8.862546 7.537761 5.147859 48 H 6.693427 8.112307 9.930221 8.103185 5.716255 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458665 5.951104 4.496244 0.000000 45 H 4.572984 7.182439 6.060077 1.771719 0.000000 46 H 3.492030 6.395904 6.057943 4.764048 4.401444 47 H 4.896170 6.880266 5.993627 4.925800 4.822364 48 H 3.557663 5.141867 4.557527 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724177 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210710261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000050 0.000009 -0.000017 Rot= 1.000000 -0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1285 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1276. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2280 259. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 -0.000000182 -0.000000556 -0.000000463 2 9 0.000000071 -0.000000066 -0.000000227 3 9 0.000000824 0.000000789 0.000000295 4 8 0.000000417 0.000000089 0.000000103 5 7 -0.000000517 0.000000372 0.000000377 6 7 -0.000000184 0.000000194 0.000000601 7 7 -0.000000234 0.000000347 0.000000714 8 7 -0.000000111 -0.000000144 -0.000000497 9 7 -0.000000436 -0.000000154 0.000000034 10 6 -0.000000557 0.000000432 0.000000752 11 6 -0.000000586 0.000000044 0.000000642 12 6 -0.000000077 -0.000000110 -0.000000042 13 6 -0.000000201 0.000000169 0.000000188 14 6 0.000000278 -0.000000108 -0.000000243 15 6 0.000000306 -0.000000003 -0.000000354 16 6 0.000000133 -0.000000364 -0.000000267 17 6 -0.000000308 -0.000000520 -0.000000632 18 6 -0.000000139 -0.000000464 -0.000000137 19 6 -0.000000411 -0.000000108 -0.000000044 20 6 -0.000000208 -0.000000311 -0.000000274 21 6 -0.000000379 -0.000000589 -0.000000149 22 6 -0.000000472 -0.000000473 -0.000000297 23 6 -0.000000193 -0.000000326 0.000000000 24 6 -0.000000173 -0.000000017 0.000000032 25 6 0.000000215 -0.000000172 -0.000000140 26 6 0.000000325 0.000000206 0.000000081 27 6 0.000000562 0.000000378 0.000000189 28 6 0.000000352 0.000000670 0.000000476 29 6 0.000000565 0.000000527 0.000000052 30 6 0.000000395 0.000000282 0.000000101 31 6 0.000000134 0.000000238 -0.000000037 32 1 -0.000000569 0.000000466 0.000000859 33 1 -0.000000255 0.000000388 0.000000467 34 1 0.000000158 0.000000152 -0.000000015 35 1 0.000000082 -0.000000234 -0.000000290 36 1 -0.000000315 -0.000000772 -0.000000658 37 1 -0.000000501 -0.000000757 -0.000000314 38 1 -0.000000649 -0.000000617 -0.000000212 39 1 0.000000071 0.000000115 0.000000041 40 1 0.000000173 0.000000006 -0.000000056 41 1 0.000000426 0.000000570 0.000000287 42 1 0.000000625 0.000000647 0.000000273 43 1 0.000000302 0.000000228 0.000000018 44 1 -0.000000290 -0.000000151 0.000000073 45 1 -0.000000382 -0.000000152 0.000000056 46 1 0.000000638 0.000000058 -0.000000309 47 1 0.000000631 -0.000000184 -0.000000612 48 1 0.000000641 -0.000000013 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000076 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 90 DE= -5.55D-11 DEPred=-4.39D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00256 0.00257 0.00313 0.00376 0.00796 Eigenvalues --- 0.01011 0.01207 0.01434 0.01637 0.01704 Eigenvalues --- 0.01827 0.01950 0.02002 0.02124 0.02132 Eigenvalues --- 0.02177 0.02182 0.02213 0.02227 0.02232 Eigenvalues --- 0.02238 0.02248 0.02250 0.02264 0.02275 Eigenvalues --- 0.02283 0.02296 0.02303 0.02325 0.02373 Eigenvalues --- 0.02513 0.02615 0.02771 0.03280 0.03540 Eigenvalues --- 0.04358 0.04789 0.04962 0.05133 0.05490 Eigenvalues --- 0.05595 0.05701 0.05993 0.06538 0.06919 Eigenvalues --- 0.07380 0.08241 0.09100 0.09540 0.12777 Eigenvalues --- 0.15571 0.15844 0.15928 0.15998 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16020 Eigenvalues --- 0.16037 0.16084 0.16913 0.17330 0.17578 Eigenvalues --- 0.19202 0.19828 0.21316 0.22035 0.22285 Eigenvalues --- 0.22752 0.23032 0.23399 0.23612 0.23737 Eigenvalues --- 0.24116 0.24668 0.24957 0.25004 0.25075 Eigenvalues --- 0.25163 0.25486 0.25869 0.26286 0.27002 Eigenvalues --- 0.28243 0.28976 0.29504 0.30479 0.31140 Eigenvalues --- 0.32757 0.33904 0.34329 0.34599 0.34731 Eigenvalues --- 0.34830 0.34984 0.35068 0.35151 0.35482 Eigenvalues --- 0.35533 0.35569 0.35595 0.35637 0.35665 Eigenvalues --- 0.35908 0.35965 0.36106 0.36275 0.37638 Eigenvalues --- 0.39431 0.39964 0.40819 0.42686 0.42846 Eigenvalues --- 0.43427 0.44195 0.46088 0.46173 0.46960 Eigenvalues --- 0.47198 0.47282 0.47568 0.47994 0.48301 Eigenvalues --- 0.48515 0.49004 0.50273 0.51968 0.52403 Eigenvalues --- 0.53117 0.53958 0.55603 0.59722 0.63303 Eigenvalues --- 0.66622 1.12007 1.31107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.04437975D-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: 0.51857 0.48143 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 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0.00000 -0.00042 D98 -3.13546 0.00000 0.00000 -0.00000 0.00000 -3.13546 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00360 -0.00000 0.00000 -0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 -0.00000 0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 -0.00000 0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 -0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 0.00000 -0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 -0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 -0.00000 -0.00000 -0.00000 -3.13786 D108 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D116 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 -0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.216153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972948 7.928196 6.664830 2 9 0 -2.016160 10.804517 2.820276 3 9 0 2.344728 9.414238 -0.075982 4 8 0 1.087823 8.427463 4.442846 5 7 0 1.127867 11.183910 5.098876 6 7 0 2.113234 10.903739 5.981236 7 7 0 2.743712 12.571468 4.596206 8 7 0 -0.486054 7.382797 6.488521 9 7 0 3.760044 4.253338 12.002158 10 6 0 3.054931 11.759010 5.639465 11 6 0 1.526713 12.177234 4.283545 12 6 0 -0.105711 10.428685 5.104398 13 6 0 -0.056826 9.192871 4.166627 14 6 0 -1.345887 8.330520 4.365778 15 6 0 -1.351019 7.105469 3.440788 16 6 0 -1.469453 7.876114 5.796966 17 6 0 -2.189799 7.236956 8.030568 18 6 0 -0.870084 7.019972 7.764921 19 6 0 2.981404 4.724922 11.288183 20 6 0 0.124259 6.439271 8.684710 21 6 0 -0.111579 6.383550 10.062086 22 6 0 0.818886 5.820950 10.917632 23 6 0 2.013443 5.308000 10.404201 24 6 0 2.263996 5.367324 9.031245 25 6 0 1.324886 5.929108 8.183002 26 6 0 0.055931 9.654896 2.717218 27 6 0 1.166441 9.314379 1.949497 28 6 0 1.262911 9.758386 0.642230 29 6 0 0.289381 10.541644 0.048765 30 6 0 -0.823597 10.889383 0.803624 31 6 0 -0.916903 10.443664 2.108422 32 1 0 3.998571 11.804276 6.164324 33 1 0 0.904310 12.576070 3.495512 34 1 0 0.953505 8.014713 5.316063 35 1 0 -2.208348 8.957928 4.130496 36 1 0 -2.739662 7.013054 8.931711 37 1 0 -1.023496 6.799316 10.475485 38 1 0 0.630550 5.783559 11.984232 39 1 0 3.191721 4.971162 8.635009 40 1 0 1.514454 5.971039 7.117710 41 1 0 1.950164 8.707151 2.381127 42 1 0 0.405458 10.868393 -0.977346 43 1 0 -1.620076 11.499998 0.395498 44 1 0 -0.926495 11.086836 4.818672 45 1 0 -0.258428 10.105037 6.133489 46 1 0 -0.459441 6.501160 3.614686 47 1 0 -2.233429 6.489520 3.626980 48 1 0 -1.363289 7.411824 2.393477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895842 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655786 4.232946 4.793052 0.000000 5 N 5.465215 3.901393 5.602825 2.833722 0.000000 6 N 5.932150 5.201289 6.241962 3.090316 1.352036 7 N 7.649796 5.378887 5.653020 4.465229 2.188366 8 N 2.552095 5.244561 7.431877 2.784457 4.357100 9 N 9.344776 12.672388 13.210582 9.039208 10.129980 10 C 7.215389 5.880038 6.218415 4.049768 2.082438 11 C 6.631123 4.071542 5.225779 3.778728 1.345561 12 C 4.111988 3.001380 5.819802 2.422203 1.446413 13 C 4.042795 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701619 3.809253 5.599700 2.949532 5.052506 16 C 1.736779 4.211308 7.169750 2.945723 4.263205 17 C 1.719412 6.317023 9.540369 5.003184 5.931288 18 C 2.541085 6.331333 8.806094 4.104949 5.332728 19 C 8.190889 11.560388 12.310130 8.009562 9.135735 20 C 3.986164 7.617634 9.514759 4.782757 6.031338 21 C 4.702628 8.695757 10.862732 6.098524 7.015208 22 C 6.074934 9.921724 11.666168 6.984919 7.919264 23 C 6.761096 10.196338 11.260780 6.791580 7.965992 24 C 6.291548 9.298330 9.966224 5.639258 7.112453 25 C 4.977206 7.980666 9.022031 4.504081 6.096196 26 C 5.266806 2.371879 3.619182 2.355671 3.026422 27 C 6.425762 3.620458 2.345400 2.647563 3.662680 28 C 7.587081 4.073153 1.343353 4.030719 4.681031 29 C 7.825933 3.614677 2.347564 4.941177 5.159379 30 C 6.909564 2.344417 3.603893 4.791504 4.726960 31 C 5.596048 1.358424 4.058273 3.678795 3.697548 32 H 7.992283 6.954075 6.883959 4.778996 3.124255 33 H 6.832309 3.481880 4.982726 4.259350 2.135149 34 H 4.152553 4.778166 5.741805 0.975147 3.181413 35 H 2.840389 2.272334 6.215560 3.353163 4.125905 36 H 2.455739 7.228297 10.618627 6.066308 6.858895 37 H 4.426717 8.696507 11.380519 6.595548 7.263674 38 H 6.773529 10.779294 12.710980 8.004487 8.764659 39 H 7.115392 9.744802 9.815279 5.826374 7.440563 40 H 4.916538 7.368561 8.018366 3.656628 5.603496 41 H 6.572208 4.508162 2.587091 2.252231 3.767846 42 H 8.857836 4.504470 2.586076 5.983498 6.127145 43 H 7.341155 2.553453 4.504704 5.757970 5.456452 44 H 4.192049 2.293612 6.120141 3.357229 2.075655 45 H 3.519884 3.815269 6.768394 2.735858 2.038677 46 H 4.202087 4.644711 5.474524 2.605862 5.162414 47 H 3.441688 4.395130 6.574604 3.930899 5.958363 48 H 4.593702 3.481202 4.884392 3.352519 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405754 6.398012 0.000000 9 N 9.120927 11.183574 7.630403 0.000000 10 C 1.317228 1.358431 5.693041 9.864895 0.000000 11 C 2.201806 1.316914 5.647989 11.285073 2.085397 12 C 2.432742 3.601248 3.367179 10.032849 3.470694 13 C 3.305909 4.409361 2.975198 10.018135 4.293874 14 C 4.603985 5.896063 2.478615 10.050286 5.722240 15 C 5.734263 6.926685 3.180212 10.370856 6.775103 16 C 4.694264 6.421754 1.299494 8.886875 5.964205 17 C 6.013414 8.036877 2.302590 7.750879 7.326222 18 C 5.212040 7.342981 1.381418 6.859047 6.510129 19 C 8.191165 10.315393 6.490325 1.156906 9.021741 20 C 5.585362 7.821843 2.466975 5.385415 6.794261 21 C 6.483459 8.736066 3.729489 4.826090 7.647348 22 C 7.202645 9.446422 4.874347 3.504855 8.253454 23 C 7.133363 9.328668 5.087712 2.591600 8.087208 24 C 6.322750 8.473452 4.253275 3.507912 7.278970 25 C 5.496928 7.681089 2.874714 4.829508 6.591692 26 C 4.055356 4.388753 4.436092 11.362543 4.686238 27 C 4.435921 4.483468 5.202354 11.549758 4.812326 28 C 5.526288 5.073473 6.548391 12.868146 5.673287 29 C 6.217054 5.551860 7.214574 13.945318 6.355012 30 C 5.952549 5.471635 6.687910 13.800508 6.259759 31 C 4.938834 4.910878 5.360952 12.572986 5.474839 32 H 2.097375 2.149941 6.306064 9.547453 1.080732 33 H 3.230636 2.143583 6.153154 12.238713 3.144724 34 H 3.183378 4.948440 1.961200 8.168749 4.305850 35 H 5.087975 6.147963 3.317773 10.941569 6.150215 36 H 6.884281 8.930843 3.344343 7.699990 8.181704 37 H 6.847163 9.059554 4.065117 5.629830 8.038608 38 H 8.028110 10.253004 5.831569 3.483623 9.046530 39 H 6.587952 8.618428 4.893814 3.489406 7.420706 40 H 5.097218 7.171800 2.528037 5.643669 6.169188 41 H 4.220470 4.524294 4.955780 10.755294 4.599034 42 H 7.165167 6.279521 8.287542 14.949238 7.182973 43 H 6.744893 6.151149 7.440583 14.702867 7.030075 44 H 3.259606 3.965356 4.086844 10.966440 4.120349 45 H 2.507166 4.178440 2.754715 9.210416 3.736045 46 H 5.621558 6.933412 3.006148 9.654348 6.640446 47 H 6.627316 7.918422 3.469824 10.538778 7.732035 48 H 6.095218 6.952798 4.188051 11.338047 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801646 2.546742 1.563647 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975746 2.527324 1.506669 2.481832 17 C 7.229038 4.805521 4.827548 3.916472 4.667645 18 C 6.667980 4.391124 4.281425 3.673976 4.351635 19 C 10.330442 8.961160 8.939238 8.924431 9.274616 20 C 7.366230 5.365346 5.294165 4.938757 5.488076 21 C 8.345197 6.398579 6.530828 6.145090 6.774877 22 C 9.214905 7.475279 7.596894 7.342410 7.890606 23 C 9.213344 7.668124 7.634498 7.542100 7.939749 24 C 8.334213 6.830301 6.609503 6.601391 6.880602 25 C 7.367875 5.636542 5.356543 5.241279 5.570717 26 C 3.313422 2.514659 1.525440 2.537088 3.000440 27 C 3.711268 3.579588 2.535115 3.621903 3.666175 28 C 4.379450 4.715227 3.805638 4.765442 4.658597 29 C 4.705264 5.072306 4.346934 5.118572 5.099416 30 C 4.392308 4.384548 3.843940 4.416957 4.642285 31 C 3.702389 3.103889 2.557425 3.121708 3.620387 32 H 3.128339 4.456548 5.220773 6.623064 7.623289 33 H 1.080487 2.867040 3.580532 4.883180 5.917515 34 H 4.326805 2.644618 1.931328 2.507983 3.107122 35 H 4.933359 2.744576 2.164613 1.092171 2.154604 36 H 8.153291 5.766503 5.886870 4.952380 5.664547 37 H 8.588695 6.547001 6.816542 6.306904 7.048968 38 H 10.049018 8.333750 8.556333 8.272494 8.869300 39 H 8.581082 7.288541 6.952864 7.078242 7.222996 40 H 6.822719 5.152569 4.643061 4.617557 4.797669 41 H 3.979947 3.821846 2.729825 3.865830 3.819173 42 H 5.535996 6.119008 5.429691 6.169035 6.063392 43 H 5.047557 5.061102 4.689136 5.087621 5.353323 44 H 2.737437 1.090178 2.183710 2.824585 4.234391 45 H 3.301972 1.089541 2.177438 2.730620 4.176339 46 H 6.050619 4.215427 2.777057 2.167137 1.091028 47 H 6.849805 4.714549 3.512396 2.173207 1.092111 48 H 5.885032 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702157 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198292 4.267479 1.434696 2.793822 24 C 5.540147 4.932866 3.762616 2.453798 2.418188 25 C 4.158405 3.753227 2.486497 3.719713 1.397670 26 C 3.869846 6.254712 5.768850 10.311376 6.779076 27 C 4.880528 7.249790 6.575020 10.562588 7.396991 28 C 6.130257 8.536178 7.923465 11.900642 8.774653 29 C 6.575740 8.987573 8.560701 12.938538 9.562232 30 C 5.867740 8.211908 7.964556 12.743806 9.100189 31 C 4.528021 6.853835 6.612098 11.496470 7.769604 32 H 6.742751 7.914493 7.011082 8.798057 7.081378 33 H 5.746392 7.658092 7.228177 11.255246 8.074438 34 H 2.474106 4.225375 3.211213 7.113460 3.810177 35 H 2.119766 4.262939 4.330781 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821506 2.743977 2.723854 4.582883 2.157278 38 H 6.860835 5.069338 4.645773 2.670527 3.401931 39 H 6.182215 5.870257 4.631731 2.672864 3.401049 40 H 3.778542 4.019620 2.684243 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811077 6.943512 42 H 7.639393 10.053119 9.636627 13.957827 10.632569 43 H 6.506233 8.763127 8.656876 13.628127 9.867355 44 H 3.400088 5.170473 5.022245 9.879281 6.135975 45 H 2.558892 3.943982 3.543066 8.124840 4.482524 46 H 2.770013 4.799536 4.202647 8.595173 5.103889 47 H 2.686101 4.466783 4.388923 9.434104 5.580488 48 H 3.436651 5.700043 5.408253 10.257270 6.537451 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042192 9.084494 9.045278 7.945172 6.735469 27 C 8.719930 9.630799 9.394173 8.181382 7.095192 28 C 10.100120 11.012922 10.754780 9.521510 8.457568 29 C 10.849752 11.861603 11.730238 10.552613 9.408166 30 C 10.321270 11.431532 11.461749 10.378830 9.147433 31 C 8.966261 10.098744 10.187341 9.154934 7.893501 32 H 7.840290 8.276746 8.007427 7.256882 6.763228 33 H 9.082908 10.036275 10.088855 9.190163 8.144418 34 H 5.130285 6.017333 5.859941 4.746433 3.564689 35 H 6.797618 8.066598 8.396717 7.543980 6.170924 36 H 2.929307 4.245970 5.259985 5.268295 4.272710 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285350 9.081953 8.713664 7.448288 6.462991 42 H 11.926869 12.928191 12.768837 11.570990 10.447673 43 H 11.040675 12.203091 12.317362 11.281481 10.017626 44 H 7.090725 8.244588 8.557822 7.787029 6.556645 45 H 5.413400 6.511685 6.812631 6.099634 4.913835 46 H 6.457849 7.445121 7.323681 6.167804 4.937669 47 H 6.776730 7.932038 8.084716 7.119848 5.808012 48 H 7.837837 8.941699 8.944277 7.835632 6.553116 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660987 5.655556 6.493305 7.263084 7.268248 33 H 3.139864 3.619048 4.026060 4.049333 3.616192 34 H 3.201536 3.615002 4.998084 5.879700 5.637723 35 H 2.758637 4.033982 4.985817 5.040569 4.088536 36 H 7.308528 8.324965 9.605879 10.026603 9.206683 37 H 8.337278 9.154989 10.520297 11.155499 10.503023 38 H 10.059572 10.651280 12.034954 12.853449 12.376993 39 H 8.172563 8.225653 9.514323 10.638489 10.605598 40 H 5.921353 6.165181 7.505938 8.506540 8.338121 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899075 4.952535 4.021216 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319203 3.651102 4.734079 5.440776 5.224096 47 H 4.011039 4.727884 5.640798 5.965559 5.414586 48 H 2.674017 3.196305 3.933210 4.245559 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516401 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934852 4.911497 0.000000 35 H 2.822060 7.124885 4.814852 3.506072 0.000000 36 H 7.851675 8.718831 8.589408 5.264571 5.207349 37 H 9.126904 8.298005 9.263225 5.657328 6.806053 38 H 11.029180 9.025737 10.875270 7.038950 8.934043 39 H 9.456501 7.310728 9.459456 5.028739 8.083668 40 H 7.142047 6.411429 7.557713 2.781582 5.630649 41 H 3.363022 5.301011 4.159832 3.175948 4.518452 42 H 3.383933 8.049210 4.813676 6.931872 6.047472 43 H 2.131760 8.058605 4.140114 6.556103 4.556138 44 H 2.785536 5.155752 2.705627 3.635896 2.578561 45 H 4.092606 4.583710 3.796957 2.550769 3.021594 46 H 4.245167 7.382246 6.227243 2.679914 3.059485 47 H 4.435596 8.574529 6.848998 3.916090 2.519364 48 H 3.077754 7.890656 5.746819 3.777898 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318221 0.000000 38 H 4.710400 2.458444 0.000000 39 H 6.280021 4.949500 4.293819 0.000000 40 H 4.740664 4.289742 4.949694 2.472887 0.000000 41 H 8.232531 8.831824 10.124642 7.389865 5.487383 42 H 11.088049 12.237918 13.925111 11.616280 9.525959 43 H 9.708401 11.138153 13.116468 11.561515 9.251097 44 H 6.066330 7.098716 9.049552 8.302144 6.116795 45 H 4.852518 5.510540 7.327799 6.672166 4.604535 46 H 5.807943 6.890401 8.470675 6.393396 4.055672 47 H 5.354487 6.961461 8.862529 7.537773 5.147878 48 H 6.693423 8.112304 9.930217 8.103188 5.716261 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951104 4.496245 0.000000 45 H 4.572984 7.182440 6.060078 1.771719 0.000000 46 H 3.492028 6.395900 6.057939 4.764047 4.401444 47 H 4.896170 6.880266 5.993626 4.925801 4.822363 48 H 3.557667 5.141866 4.557524 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5211474406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000025 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2773. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3182. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000219 -0.000000520 -0.000000648 2 9 0.000000123 -0.000000095 -0.000000182 3 9 0.000000725 0.000000833 0.000000381 4 8 0.000000222 0.000000179 0.000000077 5 7 -0.000000314 0.000000289 0.000000322 6 7 -0.000000277 0.000000102 0.000000607 7 7 -0.000000623 0.000000450 0.000000720 8 7 -0.000000103 -0.000000296 0.000000036 9 7 -0.000000213 -0.000000265 0.000000241 10 6 -0.000000522 0.000000339 0.000000743 11 6 -0.000000300 0.000000325 0.000000481 12 6 -0.000000252 -0.000000101 0.000000099 13 6 0.000000013 0.000000116 0.000000025 14 6 0.000000207 -0.000000118 -0.000000284 15 6 0.000000469 -0.000000049 -0.000000406 16 6 0.000000051 -0.000000291 -0.000000368 17 6 0.000000080 -0.000000665 -0.000000555 18 6 0.000000007 -0.000000439 -0.000000296 19 6 -0.000000707 0.000000031 -0.000000288 20 6 -0.000000196 -0.000000313 -0.000000443 21 6 -0.000000356 -0.000000512 -0.000000410 22 6 -0.000000290 -0.000000522 -0.000000176 23 6 -0.000000163 -0.000000314 -0.000000080 24 6 -0.000000225 -0.000000051 0.000000017 25 6 -0.000000058 -0.000000150 0.000000064 26 6 0.000000267 0.000000248 0.000000041 27 6 0.000000415 0.000000452 0.000000249 28 6 0.000000588 0.000000587 0.000000287 29 6 0.000000503 0.000000553 0.000000150 30 6 0.000000340 0.000000285 0.000000118 31 6 0.000000175 0.000000178 0.000000032 32 1 -0.000000566 0.000000459 0.000000888 33 1 -0.000000240 0.000000265 0.000000547 34 1 0.000000099 0.000000109 0.000000054 35 1 0.000000131 -0.000000228 -0.000000331 36 1 -0.000000352 -0.000000786 -0.000000588 37 1 -0.000000520 -0.000000643 -0.000000324 38 1 -0.000000595 -0.000000553 -0.000000228 39 1 -0.000000041 0.000000078 0.000000091 40 1 0.000000103 -0.000000046 -0.000000015 41 1 0.000000445 0.000000545 0.000000264 42 1 0.000000644 0.000000652 0.000000234 43 1 0.000000340 0.000000217 0.000000001 44 1 -0.000000261 -0.000000126 0.000000050 45 1 -0.000000349 -0.000000145 0.000000077 46 1 0.000000577 0.000000072 -0.000000316 47 1 0.000000586 -0.000000179 -0.000000593 48 1 0.000000629 0.000000044 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000888 RMS 0.000000373 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 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 91 DE= -3.09D-11 DEPred=-3.22D-11 R= 9.61D-01 Trust test= 9.61D-01 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00294 0.00345 0.00497 0.00792 Eigenvalues --- 0.01014 0.01205 0.01441 0.01634 0.01673 Eigenvalues --- 0.01826 0.01952 0.02010 0.02124 0.02131 Eigenvalues --- 0.02177 0.02184 0.02214 0.02226 0.02233 Eigenvalues --- 0.02238 0.02248 0.02252 0.02264 0.02276 Eigenvalues --- 0.02288 0.02296 0.02303 0.02325 0.02369 Eigenvalues --- 0.02513 0.02610 0.02762 0.03285 0.03539 Eigenvalues --- 0.04336 0.04797 0.04983 0.05133 0.05486 Eigenvalues --- 0.05592 0.05699 0.06000 0.06551 0.06882 Eigenvalues --- 0.07368 0.08243 0.09119 0.09515 0.12757 Eigenvalues --- 0.15541 0.15856 0.15925 0.15995 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16018 Eigenvalues --- 0.16034 0.16074 0.16912 0.17296 0.17615 Eigenvalues --- 0.19193 0.19765 0.21333 0.22034 0.22287 Eigenvalues --- 0.22724 0.23056 0.23379 0.23602 0.23705 Eigenvalues --- 0.24094 0.24671 0.24947 0.25002 0.25076 Eigenvalues --- 0.25160 0.25502 0.25870 0.26235 0.26844 Eigenvalues --- 0.28158 0.28974 0.29505 0.30463 0.31148 Eigenvalues --- 0.32744 0.33808 0.34295 0.34605 0.34724 Eigenvalues --- 0.34750 0.34983 0.35058 0.35144 0.35480 Eigenvalues --- 0.35533 0.35569 0.35594 0.35627 0.35669 Eigenvalues --- 0.35897 0.35964 0.36106 0.36250 0.37698 Eigenvalues --- 0.39435 0.39948 0.40808 0.42687 0.42844 Eigenvalues --- 0.43429 0.44126 0.45913 0.46106 0.46960 Eigenvalues --- 0.47188 0.47284 0.47587 0.47916 0.48264 Eigenvalues --- 0.48464 0.48918 0.50199 0.51957 0.52430 Eigenvalues --- 0.53122 0.53964 0.55621 0.59732 0.63374 Eigenvalues --- 0.66292 1.11169 1.31063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-7.79085207D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22282045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92415 A19 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 -0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 -0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 -0.00000 0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 -0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 -0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 0.00000 0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A58 2.09652 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.12373 A78 2.07881 0.00000 0.00000 -0.00000 -0.00000 2.07881 A79 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A80 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A81 2.07909 0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 -0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A84 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 A85 3.14369 0.00000 0.00000 -0.00000 -0.00000 3.14369 D1 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D2 3.11414 0.00000 0.00000 0.00000 0.00000 3.11415 D3 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11223 -0.00000 0.00000 0.00000 0.00000 -3.11222 D5 1.22001 -0.00000 0.00000 0.00000 0.00000 1.22002 D6 -0.89178 0.00000 0.00000 0.00000 0.00000 -0.89177 D7 -2.98790 -0.00000 0.00000 0.00000 0.00000 -2.98790 D8 0.00234 0.00000 0.00000 -0.00000 -0.00000 0.00233 D9 3.11247 0.00000 0.00000 0.00001 0.00001 3.11248 D10 -0.00368 -0.00000 0.00000 0.00000 0.00000 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0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.471251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972938 7.928210 6.664833 2 9 0 -2.016162 10.804505 2.820274 3 9 0 2.344740 9.414255 -0.075977 4 8 0 1.087830 8.427467 4.442849 5 7 0 1.127857 11.183920 5.098872 6 7 0 2.113230 10.903756 5.981227 7 7 0 2.743678 12.571506 4.596209 8 7 0 -0.486049 7.382788 6.488519 9 7 0 3.760028 4.253305 12.002156 10 6 0 3.054913 11.759044 5.639460 11 6 0 1.526685 12.177256 4.283548 12 6 0 -0.105715 10.428683 5.104399 13 6 0 -0.056821 9.192870 4.166627 14 6 0 -1.345879 8.330512 4.365775 15 6 0 -1.351000 7.105459 3.440789 16 6 0 -1.469446 7.876110 5.796964 17 6 0 -2.189790 7.236970 8.030572 18 6 0 -0.870078 7.019974 7.764921 19 6 0 2.981392 4.724895 11.288181 20 6 0 0.124261 6.439267 8.684710 21 6 0 -0.111554 6.383597 10.062091 22 6 0 0.818906 5.820989 10.917638 23 6 0 2.013436 5.307981 10.404199 24 6 0 2.263966 5.367255 9.031238 25 6 0 1.324861 5.929047 8.182995 26 6 0 0.055936 9.654896 2.717219 27 6 0 1.166449 9.314386 1.949500 28 6 0 1.262919 9.758395 0.642234 29 6 0 0.289385 10.541648 0.048767 30 6 0 -0.823596 10.889378 0.803624 31 6 0 -0.916902 10.443659 2.108422 32 1 0 3.998554 11.804319 6.164315 33 1 0 0.904273 12.576088 3.495521 34 1 0 0.953511 8.014712 5.316064 35 1 0 -2.208342 8.957915 4.130488 36 1 0 -2.739651 7.013075 8.931718 37 1 0 -1.023448 6.799410 10.475493 38 1 0 0.630589 5.783638 11.984242 39 1 0 3.191669 4.971047 8.634997 40 1 0 1.514410 5.970941 7.117699 41 1 0 1.950175 8.707163 2.381131 42 1 0 0.405463 10.868398 -0.977344 43 1 0 -1.620078 11.499989 0.395497 44 1 0 -0.926505 11.086827 4.818673 45 1 0 -0.258426 10.105035 6.133490 46 1 0 -0.459421 6.501153 3.614692 47 1 0 -2.233409 6.489508 3.626976 48 1 0 -1.363265 7.411812 2.393477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895828 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655782 4.232945 4.793054 0.000000 5 N 5.465199 3.901387 5.602820 2.833726 0.000000 6 N 5.932141 5.201283 6.241949 3.090317 1.352036 7 N 7.649779 5.378877 5.653026 4.465245 2.188366 8 N 2.552095 5.244560 7.431880 2.784459 4.357111 9 N 9.344773 12.672393 13.210593 9.039215 10.130009 10 C 7.215377 5.880030 6.218408 4.049778 2.082438 11 C 6.631103 4.071533 5.225787 3.778742 1.345561 12 C 4.111970 3.001379 5.819801 2.422202 1.446413 13 C 4.042788 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993075 5.875741 2.436858 3.846913 15 C 3.701630 3.809254 5.599703 2.949529 5.052506 16 C 1.736778 4.211303 7.169752 2.945723 4.263205 17 C 1.719412 6.317013 9.540371 5.003182 5.931278 18 C 2.541084 6.331328 8.806096 4.104948 5.332730 19 C 8.190887 11.560392 12.310139 8.009569 9.135762 20 C 3.986163 7.617632 9.514763 4.782759 6.031349 21 C 4.702628 8.695739 10.862721 6.098509 7.015183 22 C 6.074933 9.921711 11.666160 6.984908 7.919250 23 C 6.761094 10.196340 11.260788 6.791586 7.966016 24 C 6.291544 9.298347 9.966248 5.639282 7.112512 25 C 4.977202 7.980683 9.022054 4.504107 6.096254 26 C 5.266800 2.371879 3.619181 2.355671 3.026418 27 C 6.425759 3.620458 2.345400 2.647564 3.662676 28 C 7.587079 4.073153 1.343352 4.030720 4.681025 29 C 7.825928 3.614678 2.347564 4.941177 5.159372 30 C 6.909556 2.344417 3.603893 4.791505 4.726953 31 C 5.596039 1.358424 4.058273 3.678795 3.697542 32 H 7.992274 6.954067 6.883949 4.779005 3.124255 33 H 6.832283 3.481868 4.982743 4.259365 2.135149 34 H 4.152549 4.778165 5.741807 0.975147 3.181422 35 H 2.840388 2.272331 6.215557 3.353162 4.125904 36 H 2.455740 7.228286 10.618628 6.066305 6.858882 37 H 4.426718 8.696474 11.380494 6.595518 7.263615 38 H 6.773530 10.779272 12.710963 8.004468 8.764624 39 H 7.115388 9.744831 9.815317 5.826412 7.440651 40 H 4.916532 7.368592 8.018406 3.656680 5.603591 41 H 6.572208 4.508161 2.587091 2.252232 3.767845 42 H 8.857831 4.504470 2.586076 5.983499 6.127137 43 H 7.341145 2.553454 4.504704 5.757970 5.456444 44 H 4.192023 2.293612 6.120143 3.357229 2.075654 45 H 3.519868 3.815271 6.768392 2.735856 2.038678 46 H 4.202097 4.644715 5.474534 2.605861 5.162417 47 H 3.441707 4.395129 6.574607 3.930898 5.958363 48 H 4.593713 3.481205 4.884391 3.352513 5.268173 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405770 6.398029 0.000000 9 N 9.120967 11.183626 7.630402 0.000000 10 C 1.317228 1.358431 5.693060 9.864949 0.000000 11 C 2.201806 1.316914 5.648002 11.285112 2.085396 12 C 2.432742 3.601248 3.367183 10.032863 3.470694 13 C 3.305907 4.409367 2.975200 10.018142 4.293876 14 C 4.603988 5.896068 2.478614 10.050285 5.722244 15 C 5.734263 6.926692 3.180206 10.370844 6.775107 16 C 4.694268 6.421758 1.299494 8.886874 5.964210 17 C 6.013411 8.036867 2.302590 7.750875 7.326218 18 C 5.212049 7.342989 1.381418 6.859045 6.510140 19 C 8.191202 10.315440 6.490324 1.156906 9.021791 20 C 5.585381 7.821863 2.466975 5.385414 6.794284 21 C 6.483437 8.736043 3.729484 4.826090 7.647328 22 C 7.202635 9.446412 4.874343 3.504855 8.253447 23 C 7.133396 9.328709 5.087711 2.591600 8.087251 24 C 6.322826 8.473537 4.253278 3.507912 7.279060 25 C 5.497003 7.681168 2.874719 4.829507 6.591777 26 C 4.055349 4.388756 4.436094 11.362551 4.686235 27 C 4.435912 4.483475 5.202357 11.549766 4.812323 28 C 5.526276 5.073476 6.548393 12.868155 5.673280 29 C 6.217042 5.551856 7.214576 13.945327 6.355002 30 C 5.952539 5.471627 6.687910 13.800515 6.259749 31 C 4.938826 4.910872 5.360953 12.572992 5.474831 32 H 2.097375 2.149941 6.306085 9.547518 1.080732 33 H 3.230636 2.143583 6.153162 12.238747 3.144724 34 H 3.183388 4.948460 1.961202 8.168755 4.305867 35 H 5.087977 6.147962 3.317775 10.941570 6.150217 36 H 6.884275 8.930828 3.344343 7.699984 8.181696 37 H 6.847104 9.059488 4.065107 5.629831 8.038546 38 H 8.028077 10.252967 5.831564 3.483622 9.046496 39 H 6.588062 8.618554 4.893820 3.489405 7.420839 40 H 5.097334 7.171922 2.528046 5.643669 6.169317 41 H 4.220462 4.524308 4.955784 10.755303 4.599036 42 H 7.165154 6.279516 8.287544 14.949247 7.182961 43 H 6.744884 6.151138 7.440584 14.702874 7.030064 44 H 3.259606 3.965351 4.086844 10.966451 4.120347 45 H 2.507168 4.178438 2.754721 9.210427 3.736044 46 H 5.621559 6.933427 3.006138 9.654332 6.640455 47 H 6.627318 7.918429 3.469819 10.538764 7.732040 48 H 6.095214 6.952801 4.188045 11.338034 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529038 0.000000 13 C 3.380492 1.552108 0.000000 14 C 4.801649 2.546742 1.563647 0.000000 15 C 5.891897 3.919459 2.561059 1.535051 0.000000 16 C 5.455922 2.975742 2.527323 1.506669 2.481833 17 C 7.229025 4.805507 4.827543 3.916472 4.667652 18 C 6.667983 4.391120 4.281423 3.673975 4.351634 19 C 10.330477 8.961172 8.939244 8.924430 9.274604 20 C 7.366243 5.365348 5.294166 4.938756 5.488070 21 C 8.345171 6.398553 6.530813 6.145084 6.774877 22 C 9.214892 7.475261 7.596883 7.342405 7.890604 23 C 9.213373 7.668134 7.634503 7.542099 7.939739 24 C 8.334282 6.830337 6.609525 6.601395 6.880585 25 C 7.367940 5.636580 5.356566 5.241284 5.570700 26 C 3.313426 2.514658 1.525440 2.537088 3.000442 27 C 3.711277 3.579587 2.535115 3.621904 3.666177 28 C 4.379456 4.715226 3.805638 4.765442 4.658600 29 C 4.705263 5.072305 4.346934 5.118572 5.099419 30 C 4.392303 4.384547 3.843940 4.416956 4.642288 31 C 3.702385 3.103889 2.557424 3.121707 3.620390 32 H 3.128339 4.456548 5.220775 6.623069 7.623294 33 H 1.080487 2.867039 3.580538 4.883180 5.917520 34 H 4.326822 2.644620 1.931329 2.507981 3.107116 35 H 4.933357 2.744577 2.164613 1.092171 2.154603 36 H 8.153274 5.766487 5.886864 4.952380 5.664556 37 H 8.588632 6.546948 6.816511 6.306892 7.048973 38 H 10.048982 8.333717 8.556314 8.272486 8.869301 39 H 8.581185 7.288598 6.952899 7.078248 7.222974 40 H 6.822823 5.152635 4.643105 4.617566 4.797643 41 H 3.979960 3.821845 2.729825 3.865831 3.819174 42 H 5.535994 6.119007 5.429690 6.169034 6.063396 43 H 5.047549 5.061101 4.689135 5.087621 5.353326 44 H 2.737433 1.090178 2.183709 2.824582 4.234389 45 H 3.301970 1.089541 2.177439 2.730623 4.176340 46 H 6.050631 4.215427 2.777059 2.167138 1.091028 47 H 6.849808 4.714548 3.512396 2.173207 1.092111 48 H 5.885035 4.246415 2.832494 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363560 0.000000 19 C 7.739095 6.607848 5.702155 0.000000 20 C 3.597708 2.533586 1.473751 4.228514 0.000000 21 C 4.718345 3.028924 2.501465 3.717648 1.398531 22 C 5.973390 4.403681 3.772248 2.452564 2.418836 23 C 6.320789 5.198289 4.267477 1.434696 2.793821 24 C 5.540149 4.932860 3.762615 2.453797 2.418187 25 C 4.158408 3.753220 2.486496 3.719712 1.397670 26 C 3.869845 6.254708 5.768849 10.311383 6.779077 27 C 4.880529 7.249789 6.575021 10.562596 7.396994 28 C 6.130258 8.536178 7.923466 11.900650 8.774655 29 C 6.575739 8.987570 8.560700 12.938545 9.562233 30 C 5.867738 8.211903 7.964553 12.743812 9.100189 31 C 4.528019 6.853828 6.612095 11.496475 7.769604 32 H 6.742759 7.914492 7.011096 8.798117 7.081406 33 H 5.746388 7.658074 7.228175 11.255276 8.074446 34 H 2.474105 4.225373 3.211212 7.113466 3.810178 35 H 2.119766 4.262939 4.330782 9.802264 5.703119 36 H 3.490692 1.079139 2.203807 6.596895 2.931256 37 H 4.821497 2.743984 2.723853 4.582883 2.157277 38 H 6.860831 5.069341 4.645772 2.670526 3.401930 39 H 6.182218 5.870250 4.631730 2.672863 3.401049 40 H 3.778546 4.019610 2.684241 4.593211 2.146478 41 H 4.904322 7.156603 6.307585 9.811086 6.943516 42 H 7.639392 10.053117 9.636627 13.957835 10.632571 43 H 6.506230 8.763120 8.656873 13.628133 9.867354 44 H 3.400079 5.170452 5.022236 9.879290 6.135973 45 H 2.558891 3.943968 3.543062 8.124849 4.482524 46 H 2.770012 4.799541 4.202644 8.595157 5.103880 47 H 2.686104 4.466796 4.388925 9.434092 5.580485 48 H 3.436651 5.700049 5.408251 10.257258 6.537445 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042177 9.084484 9.045283 7.945193 6.735491 27 C 8.719918 9.630790 9.394180 8.181406 7.095216 28 C 10.100107 11.012913 10.754787 9.521533 8.457590 29 C 10.849738 11.861593 11.730243 10.552635 9.408186 30 C 10.321254 11.431521 11.461754 10.378849 9.147452 31 C 8.966245 10.098733 10.187345 9.154954 7.893520 32 H 7.840273 8.276743 8.007478 7.256985 6.763322 33 H 9.082880 10.036259 10.088879 9.190224 8.144475 34 H 5.130271 6.017323 5.859946 4.746456 3.564716 35 H 6.797614 8.066594 8.396718 7.543986 6.170930 36 H 2.929314 4.245973 5.259980 5.268284 4.272700 37 H 1.084137 2.132386 3.384097 3.865752 3.395237 38 H 2.146018 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285339 9.081945 8.713671 7.448313 6.463016 42 H 11.926856 12.928181 12.768843 11.571012 10.447693 43 H 11.040660 12.203079 12.317366 11.281500 10.017644 44 H 7.090695 8.244567 8.557828 7.787060 6.556676 45 H 5.413370 6.511664 6.812638 6.099669 4.913872 46 H 6.457847 7.445117 7.323666 6.167781 4.937647 47 H 6.776740 7.932043 8.084706 7.119823 5.807987 48 H 7.837835 8.941695 8.944266 7.835616 6.553101 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821606 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660983 5.655551 6.493296 7.263072 7.268237 33 H 3.139872 3.619063 4.026074 4.049339 3.616190 34 H 3.201537 3.615003 4.998085 5.879701 5.637723 35 H 2.758635 4.033981 4.985814 5.040566 4.088532 36 H 7.308524 8.324964 9.605878 10.026600 9.206677 37 H 8.337248 9.154962 10.520270 11.155470 10.502992 38 H 10.059552 10.651262 12.034936 12.853430 12.376973 39 H 8.172598 8.225690 9.514360 10.638524 10.605631 40 H 5.921393 6.165224 7.505978 8.506577 8.338156 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726120 3.969151 4.899077 4.952537 4.021218 45 H 3.460110 4.490119 5.708638 6.124915 5.416834 46 H 3.319209 3.651109 4.734088 5.440784 5.224103 47 H 4.011040 4.727885 5.640799 5.965560 5.414586 48 H 2.674016 3.196303 3.933210 4.245561 3.861650 31 32 33 34 35 31 C 0.000000 32 H 6.516393 0.000000 33 H 3.128574 4.158446 0.000000 34 H 4.437025 4.934869 4.911512 0.000000 35 H 2.822057 7.124888 4.814845 3.506071 0.000000 36 H 7.851668 8.718827 8.589385 5.264568 5.207350 37 H 9.126872 8.297944 9.263161 5.657300 6.806042 38 H 11.029159 9.025704 10.875233 7.038933 8.934037 39 H 9.456533 7.310877 9.459548 5.028774 8.083677 40 H 7.142082 6.411568 7.557805 2.781636 5.630660 41 H 3.363022 5.301011 4.159851 3.175950 4.518451 42 H 3.383933 8.049196 4.813682 6.931873 6.047468 43 H 2.131760 8.058592 4.140107 6.556103 4.556134 44 H 2.785538 5.155750 2.705620 3.635896 2.578560 45 H 4.092607 4.583710 3.796954 2.550769 3.021601 46 H 4.245173 7.382255 6.227255 2.679907 3.059485 47 H 4.435595 8.574536 6.848999 3.916085 2.519362 48 H 3.077757 7.890655 5.746823 3.777889 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318242 0.000000 38 H 4.710408 2.458446 0.000000 39 H 6.280007 4.949500 4.293818 0.000000 40 H 4.740649 4.289741 4.949694 2.472889 0.000000 41 H 8.232533 8.831798 10.124626 7.389906 5.487429 42 H 11.088046 12.237889 13.925092 11.616316 9.525994 43 H 9.708394 11.138121 13.116447 11.561546 9.251129 44 H 6.066307 7.098659 9.049516 8.302195 6.116852 45 H 4.852501 5.510482 7.327764 6.672220 4.604601 46 H 5.807949 6.890405 8.470674 6.393367 4.055637 47 H 5.354502 6.961483 8.862542 7.537737 5.147836 48 H 6.693432 8.112306 9.930216 8.103168 5.716240 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458666 5.951106 4.496247 0.000000 45 H 4.572982 7.182439 6.060079 1.771719 0.000000 46 H 3.492035 6.395909 6.057946 4.764047 4.401443 47 H 4.896172 6.880267 5.993626 4.925798 4.822365 48 H 3.557663 5.141869 4.557528 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308884 0.0724175 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5207441579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000017 0.000011 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3195 1806. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 -0.000000209 -0.000000575 -0.000000402 2 9 0.000000019 -0.000000030 -0.000000193 3 9 0.000000829 0.000000780 0.000000298 4 8 0.000000466 0.000000094 0.000000147 5 7 -0.000000624 0.000000356 0.000000473 6 7 -0.000000254 0.000000241 0.000000534 7 7 -0.000000078 0.000000374 0.000000793 8 7 -0.000000106 -0.000000022 -0.000000705 9 7 -0.000000505 -0.000000094 -0.000000019 10 6 -0.000000477 0.000000493 0.000000706 11 6 -0.000000638 -0.000000101 0.000000625 12 6 -0.000000007 -0.000000040 -0.000000074 13 6 -0.000000259 0.000000087 0.000000230 14 6 0.000000259 0.000000011 -0.000000265 15 6 0.000000260 -0.000000035 -0.000000355 16 6 0.000000249 -0.000000509 -0.000000181 17 6 -0.000000494 -0.000000545 -0.000000600 18 6 -0.000000212 -0.000000386 -0.000000258 19 6 -0.000000277 -0.000000204 0.000000047 20 6 -0.000000262 -0.000000313 -0.000000149 21 6 -0.000000410 -0.000000615 0.000000049 22 6 -0.000000594 -0.000000421 -0.000000278 23 6 -0.000000194 -0.000000330 0.000000105 24 6 -0.000000078 -0.000000056 -0.000000028 25 6 0.000000332 -0.000000192 -0.000000314 26 6 0.000000353 0.000000182 0.000000097 27 6 0.000000555 0.000000376 0.000000178 28 6 0.000000292 0.000000727 0.000000451 29 6 0.000000583 0.000000489 0.000000087 30 6 0.000000425 0.000000287 0.000000067 31 6 0.000000194 0.000000228 -0.000000111 32 1 -0.000000581 0.000000461 0.000000862 33 1 -0.000000270 0.000000424 0.000000453 34 1 0.000000174 0.000000152 -0.000000068 35 1 0.000000084 -0.000000262 -0.000000266 36 1 -0.000000304 -0.000000755 -0.000000666 37 1 -0.000000472 -0.000000774 -0.000000340 38 1 -0.000000660 -0.000000616 -0.000000221 39 1 0.000000117 0.000000118 0.000000010 40 1 0.000000182 0.000000022 -0.000000077 41 1 0.000000423 0.000000558 0.000000294 42 1 0.000000621 0.000000645 0.000000291 43 1 0.000000300 0.000000235 0.000000026 44 1 -0.000000295 -0.000000164 0.000000108 45 1 -0.000000394 -0.000000173 0.000000010 46 1 0.000000654 0.000000058 -0.000000300 47 1 0.000000650 -0.000000172 -0.000000617 48 1 0.000000634 -0.000000012 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000102 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 92 DE= 8.14D-11 DEPred=-2.47D-11 R=-3.29D+00 Trust test=-3.29D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00258 0.00268 0.00319 0.00377 0.00798 Eigenvalues --- 0.01011 0.01206 0.01436 0.01641 0.01721 Eigenvalues --- 0.01827 0.01951 0.02006 0.02124 0.02132 Eigenvalues --- 0.02177 0.02182 0.02213 0.02227 0.02232 Eigenvalues --- 0.02238 0.02248 0.02251 0.02264 0.02275 Eigenvalues --- 0.02283 0.02297 0.02303 0.02331 0.02378 Eigenvalues --- 0.02513 0.02625 0.02770 0.03284 0.03539 Eigenvalues --- 0.04379 0.04790 0.04962 0.05130 0.05494 Eigenvalues --- 0.05597 0.05701 0.05996 0.06539 0.06931 Eigenvalues --- 0.07398 0.08241 0.09150 0.09551 0.12778 Eigenvalues --- 0.15584 0.15856 0.15931 0.15996 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16010 0.16022 Eigenvalues --- 0.16040 0.16087 0.16907 0.17364 0.17617 Eigenvalues --- 0.19188 0.19825 0.21323 0.22036 0.22287 Eigenvalues --- 0.22853 0.23037 0.23430 0.23637 0.23741 Eigenvalues --- 0.24112 0.24669 0.24960 0.25005 0.25083 Eigenvalues --- 0.25174 0.25531 0.25870 0.26306 0.27246 Eigenvalues --- 0.28252 0.28977 0.29509 0.30475 0.31160 Eigenvalues --- 0.32776 0.33992 0.34345 0.34601 0.34733 Eigenvalues --- 0.34880 0.34995 0.35069 0.35123 0.35482 Eigenvalues --- 0.35533 0.35570 0.35597 0.35663 0.35678 Eigenvalues --- 0.35923 0.35973 0.36106 0.36309 0.37833 Eigenvalues --- 0.39395 0.39959 0.40842 0.42709 0.42874 Eigenvalues --- 0.43435 0.44266 0.46099 0.46338 0.46966 Eigenvalues --- 0.47199 0.47289 0.47575 0.48058 0.48303 Eigenvalues --- 0.48553 0.49169 0.50355 0.51952 0.52468 Eigenvalues --- 0.53126 0.53962 0.55639 0.59778 0.63347 Eigenvalues --- 0.66770 1.10739 1.31086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.73029568D-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: 0.39693 0.60307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.828996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972943 7.928207 6.664834 2 9 0 -2.016161 10.804510 2.820273 3 9 0 2.344735 9.414244 -0.075978 4 8 0 1.087827 8.427466 4.442849 5 7 0 1.127862 11.183918 5.098873 6 7 0 2.113232 10.903750 5.981229 7 7 0 2.743694 12.571489 4.596203 8 7 0 -0.486052 7.382794 6.488522 9 7 0 3.760034 4.253314 12.002155 10 6 0 3.054922 11.759030 5.639459 11 6 0 1.526698 12.177247 4.283544 12 6 0 -0.105713 10.428687 5.104398 13 6 0 -0.056824 9.192872 4.166628 14 6 0 -1.345883 8.330517 4.365778 15 6 0 -1.351010 7.105465 3.440791 16 6 0 -1.469449 7.876115 5.796967 17 6 0 -2.189794 7.236966 8.030572 18 6 0 -0.870080 7.019975 7.764923 19 6 0 2.981397 4.724903 11.288181 20 6 0 0.124260 6.439269 8.684711 21 6 0 -0.111569 6.383567 10.062089 22 6 0 0.818893 5.820961 10.917634 23 6 0 2.013439 5.307987 10.404199 24 6 0 2.263983 5.367293 9.031241 25 6 0 1.324875 5.929082 8.183000 26 6 0 0.055934 9.654896 2.717219 27 6 0 1.166446 9.314382 1.949500 28 6 0 1.262916 9.758388 0.642232 29 6 0 0.289384 10.541642 0.048765 30 6 0 -0.823596 10.889377 0.803622 31 6 0 -0.916902 10.443660 2.108421 32 1 0 3.998563 11.804300 6.164314 33 1 0 0.904290 12.576082 3.495515 34 1 0 0.953508 8.014715 5.316065 35 1 0 -2.208345 8.957923 4.130494 36 1 0 -2.739656 7.013069 8.931716 37 1 0 -1.023476 6.799352 10.475490 38 1 0 0.630565 5.783585 11.984236 39 1 0 3.191698 4.971112 8.635003 40 1 0 1.514437 5.971000 7.117706 41 1 0 1.950171 8.707157 2.381131 42 1 0 0.405461 10.868390 -0.977346 43 1 0 -1.620077 11.499989 0.395495 44 1 0 -0.926501 11.086833 4.818672 45 1 0 -0.258427 10.105039 6.133489 46 1 0 -0.459430 6.501158 3.614692 47 1 0 -2.233418 6.489515 3.626981 48 1 0 -1.363277 7.411818 2.393479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895835 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655784 4.232946 4.793052 0.000000 5 N 5.465207 3.901390 5.602822 2.833725 0.000000 6 N 5.932146 5.201286 6.241954 3.090316 1.352036 7 N 7.649787 5.378882 5.653021 4.465237 2.188366 8 N 2.552095 5.244562 7.431878 2.784459 4.357108 9 N 9.344774 12.672393 13.210585 9.039211 10.130000 10 C 7.215383 5.880034 6.218409 4.049772 2.082438 11 C 6.631112 4.071538 5.225783 3.778736 1.345561 12 C 4.111978 3.001380 5.819801 2.422202 1.446413 13 C 4.042791 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875741 2.436859 3.846913 15 C 3.701625 3.809253 5.599702 2.949531 5.052506 16 C 1.736779 4.211306 7.169751 2.945723 4.263206 17 C 1.719412 6.317019 9.540369 5.003183 5.931284 18 C 2.541084 6.331332 8.806094 4.104949 5.332731 19 C 8.190888 11.560392 12.310133 8.009566 9.135754 20 C 3.986164 7.617635 9.514760 4.782758 6.031347 21 C 4.702628 8.695752 10.862727 6.098519 7.015203 22 C 6.074934 9.921722 11.666165 6.984915 7.919265 23 C 6.761095 10.196341 11.260783 6.791583 7.966009 24 C 6.291546 9.298338 9.966232 5.639268 7.112483 25 C 4.977205 7.980674 9.022039 4.504092 6.096224 26 C 5.266803 2.371879 3.619181 2.355671 3.026420 27 C 6.425760 3.620458 2.345400 2.647563 3.662678 28 C 7.587080 4.073153 1.343353 4.030719 4.681028 29 C 7.825931 3.614677 2.347564 4.941177 5.159376 30 C 6.909560 2.344417 3.603893 4.791504 4.726957 31 C 5.596044 1.358424 4.058273 3.678795 3.697546 32 H 7.992279 6.954071 6.883950 4.779000 3.124255 33 H 6.832295 3.481874 4.982737 4.259359 2.135149 34 H 4.152551 4.778166 5.741805 0.975147 3.181418 35 H 2.840388 2.272333 6.215559 3.353162 4.125904 36 H 2.455739 7.228293 10.618627 6.066307 6.858890 37 H 4.426718 8.696497 11.380509 6.595537 7.263655 38 H 6.773530 10.779289 12.710973 8.004481 8.764652 39 H 7.115390 9.744815 9.815292 5.826390 7.440605 40 H 4.916536 7.368573 8.018380 3.656649 5.603538 41 H 6.572208 4.508162 2.587091 2.252231 3.767845 42 H 8.857833 4.504470 2.586076 5.983498 6.127141 43 H 7.341150 2.553453 4.504704 5.757970 5.456448 44 H 4.192035 2.293613 6.120142 3.357229 2.075655 45 H 3.519875 3.815271 6.768393 2.735857 2.038678 46 H 4.202092 4.644712 5.474528 2.605861 5.162416 47 H 3.441697 4.395129 6.574606 3.930899 5.958363 48 H 4.593708 3.481202 4.884392 3.352517 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405764 6.398022 0.000000 9 N 9.120954 11.183608 7.630402 0.000000 10 C 1.317228 1.358431 5.693052 9.864931 0.000000 11 C 2.201806 1.316914 5.647997 11.285099 2.085397 12 C 2.432742 3.601248 3.367183 10.032860 3.470694 13 C 3.305908 4.409364 2.975199 10.018139 4.293875 14 C 4.603986 5.896065 2.478615 10.050285 5.722241 15 C 5.734263 6.926688 3.180208 10.370847 6.775105 16 C 4.694267 6.421756 1.299494 8.886875 5.964208 17 C 6.013414 8.036873 2.302590 7.750877 7.326222 18 C 5.212047 7.342987 1.381418 6.859046 6.510137 19 C 8.191190 10.315424 6.490324 1.156906 9.021774 20 C 5.585375 7.821857 2.466975 5.385414 6.794277 21 C 6.483458 8.736064 3.729487 4.826090 7.647348 22 C 7.202650 9.446427 4.874346 3.504855 8.253462 23 C 7.133386 9.328695 5.087711 2.591600 8.087237 24 C 6.322789 8.473496 4.253276 3.507912 7.279016 25 C 5.496965 7.681128 2.874716 4.829507 6.591734 26 C 4.055352 4.388754 4.436093 11.362547 4.686235 27 C 4.435915 4.483470 5.202355 11.549761 4.812322 28 C 5.526281 5.073473 6.548392 12.868150 5.673282 29 C 6.217047 5.551857 7.214575 13.945322 6.355005 30 C 5.952544 5.471630 6.687910 13.800512 6.259753 31 C 4.938830 4.910874 5.360953 12.572990 5.474835 32 H 2.097375 2.149941 6.306077 9.547495 1.080732 33 H 3.230636 2.143583 6.153160 12.238736 3.144724 34 H 3.183383 4.948450 1.961201 8.168753 4.305859 35 H 5.087976 6.147962 3.317774 10.941569 6.150216 36 H 6.884280 8.930837 3.344343 7.699988 8.181702 37 H 6.847146 9.059534 4.065113 5.629830 8.038591 38 H 8.028106 10.252999 5.831567 3.483623 9.046527 39 H 6.588005 8.618489 4.893816 3.489405 7.420770 40 H 5.097270 7.171855 2.528040 5.643668 6.169246 41 H 4.220464 4.524300 4.955782 10.755297 4.599032 42 H 7.165159 6.279517 8.287543 14.949242 7.182965 43 H 6.744889 6.151143 7.440584 14.702872 7.030069 44 H 3.259607 3.965353 4.086845 10.966450 4.120348 45 H 2.507168 4.178439 2.754720 9.210426 3.736045 46 H 5.621558 6.933419 3.006142 9.654337 6.640450 47 H 6.627317 7.918425 3.469820 10.538767 7.732037 48 H 6.095216 6.952799 4.188047 11.338038 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380489 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891894 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975744 2.527324 1.506669 2.481832 17 C 7.229032 4.805514 4.827545 3.916472 4.667648 18 C 6.667983 4.391124 4.281424 3.673975 4.351634 19 C 10.330465 8.961169 8.939242 8.924430 9.274607 20 C 7.366240 5.365350 5.294166 4.938757 5.488072 21 C 8.345192 6.398572 6.530823 6.145088 6.774875 22 C 9.214908 7.475276 7.596891 7.342408 7.890603 23 C 9.213364 7.668133 7.634502 7.542099 7.939741 24 C 8.334248 6.830319 6.609513 6.601392 6.880592 25 C 7.367907 5.636560 5.356553 5.241280 5.570707 26 C 3.313424 2.514658 1.525440 2.537088 3.000441 27 C 3.711273 3.579587 2.535115 3.621904 3.666176 28 C 4.379453 4.715227 3.805638 4.765442 4.658598 29 C 4.705264 5.072306 4.346934 5.118572 5.099417 30 C 4.392305 4.384548 3.843940 4.416956 4.642286 31 C 3.702387 3.103890 2.557425 3.121708 3.620388 32 H 3.128339 4.456548 5.220773 6.623067 7.623291 33 H 1.080487 2.867039 3.580536 4.883180 5.917518 34 H 4.326814 2.644619 1.931329 2.507982 3.107119 35 H 4.933358 2.744576 2.164613 1.092171 2.154604 36 H 8.153283 5.766496 5.886867 4.952380 5.664551 37 H 8.588675 6.546983 6.816531 6.306900 7.048969 38 H 10.049011 8.333741 8.556327 8.272491 8.869298 39 H 8.581131 7.288567 6.952879 7.078243 7.222984 40 H 6.822765 5.152598 4.643079 4.617560 4.797655 41 H 3.979953 3.821845 2.729825 3.865831 3.819174 42 H 5.535996 6.119007 5.429691 6.169035 6.063393 43 H 5.047553 5.061102 4.689136 5.087621 5.353324 44 H 2.737435 1.090178 2.183709 2.824583 4.234390 45 H 3.301971 1.089541 2.177438 2.730621 4.176339 46 H 6.050625 4.215427 2.777058 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885033 4.246416 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718348 3.028922 2.501465 3.717648 1.398531 22 C 5.973392 4.403680 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540148 4.932863 3.762615 2.453797 2.418187 25 C 4.158406 3.753224 2.486497 3.719712 1.397670 26 C 3.869845 6.254710 5.768850 10.311380 6.779077 27 C 4.880528 7.249789 6.575020 10.562591 7.396992 28 C 6.130257 8.536178 7.923465 11.900645 8.774654 29 C 6.575740 8.987572 8.560700 12.938542 9.562233 30 C 5.867739 8.211906 7.964555 12.743809 9.100189 31 C 4.528020 6.853832 6.612097 11.496474 7.769605 32 H 6.742755 7.914495 7.011092 8.798096 7.081397 33 H 5.746391 7.658084 7.228178 11.255266 8.074445 34 H 2.474106 4.225374 3.211213 7.113463 3.810178 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596899 2.931258 37 H 4.821503 2.743980 2.723854 4.582883 2.157278 38 H 6.860834 5.069339 4.645772 2.670527 3.401931 39 H 6.182216 5.870254 4.631730 2.672863 3.401049 40 H 3.778543 4.019616 2.684243 4.593211 2.146479 41 H 4.904321 7.156602 6.307583 9.811080 6.943513 42 H 7.639393 10.053118 9.636627 13.957831 10.632570 43 H 6.506232 8.763124 8.656875 13.628131 9.867355 44 H 3.400083 5.170463 5.022242 9.879289 6.135976 45 H 2.558892 3.943976 3.543066 8.124848 4.482527 46 H 2.770012 4.799538 4.202645 8.595162 5.103883 47 H 2.686102 4.466788 4.388922 9.434094 5.580484 48 H 3.436651 5.700045 5.408252 10.257262 6.537447 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042187 9.084492 9.045281 7.945181 6.735478 27 C 8.719926 9.630796 9.394176 8.181391 7.095201 28 C 10.100115 11.012919 10.754783 9.521519 8.457576 29 C 10.849747 11.861600 11.730240 10.552622 9.408174 30 C 10.321265 11.431529 11.461752 10.378838 9.147440 31 C 8.966256 10.098742 10.187344 9.154943 7.893509 32 H 7.840293 8.276757 8.007461 7.256935 6.763275 33 H 9.082902 10.036275 10.088872 9.190194 8.144446 34 H 5.130280 6.017330 5.859944 4.746443 3.564701 35 H 6.797617 8.066597 8.396718 7.543982 6.170926 36 H 2.929310 4.245971 5.259983 5.268291 4.272707 37 H 1.084137 2.132385 3.384096 3.865751 3.395237 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285346 9.081949 8.713666 7.448297 6.463000 42 H 11.926864 12.928188 12.768839 11.570999 10.447680 43 H 11.040671 12.203088 12.317365 11.281489 10.017633 44 H 7.090716 8.244584 8.557828 7.787045 6.556660 45 H 5.413392 6.511681 6.812638 6.099652 4.913853 46 H 6.457845 7.445116 7.323671 6.167791 4.937657 47 H 6.776731 7.932036 8.084707 7.119834 5.807998 48 H 7.837834 8.941695 8.944269 7.835623 6.553107 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660984 5.655550 6.493298 7.263076 7.268241 33 H 3.139869 3.619057 4.026069 4.049338 3.616192 34 H 3.201537 3.615002 4.998084 5.879700 5.637723 35 H 2.758637 4.033982 4.985816 5.040568 4.088535 36 H 7.308526 8.324964 9.605879 10.026602 9.206680 37 H 8.337268 9.154979 10.520287 11.155489 10.503013 38 H 10.059566 10.651274 12.034948 12.853443 12.376987 39 H 8.172578 8.225667 9.514336 10.638502 10.605611 40 H 5.921369 6.165197 7.505953 8.506554 8.338134 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726119 3.969150 4.899077 4.952537 4.021218 45 H 3.460110 4.490119 5.708638 6.124916 5.416834 46 H 3.319205 3.651105 4.734083 5.440779 5.224098 47 H 4.011040 4.727885 5.640799 5.965559 5.414586 48 H 2.674017 3.196305 3.933211 4.245559 3.861647 31 32 33 34 35 31 C 0.000000 32 H 6.516396 0.000000 33 H 3.128576 4.158446 0.000000 34 H 4.437025 4.934860 4.911506 0.000000 35 H 2.822059 7.124886 4.814848 3.506071 0.000000 36 H 7.851672 8.718831 8.589397 5.264570 5.207350 37 H 9.126894 8.297989 9.263204 5.657317 6.806050 38 H 11.029174 9.025736 10.875262 7.038944 8.934041 39 H 9.456514 7.310800 9.459500 5.028754 8.083671 40 H 7.142061 6.411492 7.557754 2.781604 5.630653 41 H 3.363022 5.301008 4.159843 3.175948 4.518452 42 H 3.383933 8.049201 4.813681 6.931872 6.047470 43 H 2.131760 8.058598 4.140111 6.556103 4.556136 44 H 2.785538 5.155751 2.705623 3.635896 2.578560 45 H 4.092607 4.583711 3.796955 2.550769 3.021597 46 H 4.245169 7.382249 6.227249 2.679911 3.059485 47 H 4.435595 8.574532 6.848999 3.916087 2.519364 48 H 3.077755 7.890655 5.746822 3.777894 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318229 0.000000 38 H 4.710403 2.458444 0.000000 39 H 6.280015 4.949500 4.293819 0.000000 40 H 4.740659 4.289741 4.949693 2.472888 0.000000 41 H 8.232532 8.831814 10.124636 7.389881 5.487400 42 H 11.088047 12.237908 13.925104 11.616293 9.525972 43 H 9.708398 11.138143 13.116462 11.561527 9.251109 44 H 6.066319 7.098697 9.049542 8.302168 6.116819 45 H 4.852510 5.510521 7.327790 6.672192 4.604563 46 H 5.807946 6.890401 8.470671 6.393380 4.055654 47 H 5.354494 6.961468 8.862530 7.537753 5.147857 48 H 6.693427 8.112304 9.930214 8.103176 5.716250 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458665 5.951106 4.496247 0.000000 45 H 4.572982 7.182440 6.060079 1.771719 0.000000 46 H 3.492031 6.395903 6.057941 4.764046 4.401444 47 H 4.896172 6.880267 5.993625 4.925799 4.822364 48 H 3.557667 5.141867 4.557525 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208616018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1334 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000110 -0.000000577 -0.000000529 2 9 0.000000083 -0.000000071 -0.000000165 3 9 0.000000751 0.000000818 0.000000359 4 8 0.000000273 0.000000167 0.000000099 5 7 -0.000000419 0.000000323 0.000000362 6 7 -0.000000303 0.000000137 0.000000572 7 7 -0.000000446 0.000000430 0.000000714 8 7 -0.000000014 -0.000000188 -0.000000332 9 7 -0.000000406 -0.000000146 0.000000069 10 6 -0.000000507 0.000000386 0.000000752 11 6 -0.000000403 0.000000177 0.000000539 12 6 -0.000000169 -0.000000076 0.000000044 13 6 -0.000000032 0.000000097 0.000000086 14 6 0.000000233 -0.000000071 -0.000000257 15 6 0.000000415 -0.000000049 -0.000000388 16 6 0.000000011 -0.000000333 -0.000000366 17 6 -0.000000202 -0.000000605 -0.000000575 18 6 -0.000000189 -0.000000431 -0.000000176 19 6 -0.000000271 -0.000000230 0.000000081 20 6 -0.000000216 -0.000000315 -0.000000290 21 6 -0.000000400 -0.000000555 -0.000000221 22 6 -0.000000499 -0.000000446 -0.000000196 23 6 -0.000000282 -0.000000257 -0.000000058 24 6 -0.000000122 -0.000000056 -0.000000088 25 6 0.000000080 -0.000000149 -0.000000117 26 6 0.000000293 0.000000221 0.000000070 27 6 0.000000464 0.000000434 0.000000205 28 6 0.000000481 0.000000640 0.000000328 29 6 0.000000540 0.000000524 0.000000144 30 6 0.000000378 0.000000290 0.000000076 31 6 0.000000186 0.000000195 -0.000000010 32 1 -0.000000562 0.000000459 0.000000885 33 1 -0.000000252 0.000000311 0.000000518 34 1 0.000000123 0.000000120 0.000000012 35 1 0.000000125 -0.000000240 -0.000000313 36 1 -0.000000306 -0.000000767 -0.000000632 37 1 -0.000000503 -0.000000697 -0.000000350 38 1 -0.000000611 -0.000000594 -0.000000209 39 1 0.000000054 0.000000087 0.000000061 40 1 0.000000135 -0.000000004 -0.000000074 41 1 0.000000438 0.000000545 0.000000274 42 1 0.000000634 0.000000647 0.000000255 43 1 0.000000327 0.000000222 0.000000009 44 1 -0.000000268 -0.000000136 0.000000070 45 1 -0.000000357 -0.000000154 0.000000063 46 1 0.000000601 0.000000066 -0.000000313 47 1 0.000000597 -0.000000182 -0.000000599 48 1 0.000000627 0.000000034 -0.000000391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000885 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000026 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 93 DE= -3.05D-11 DEPred=-3.83D-11 R= 7.96D-01 Trust test= 7.96D-01 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00251 0.00297 0.00333 0.00399 0.00795 Eigenvalues --- 0.01012 0.01208 0.01432 0.01641 0.01694 Eigenvalues --- 0.01827 0.01951 0.02004 0.02124 0.02131 Eigenvalues --- 0.02177 0.02183 0.02213 0.02226 0.02233 Eigenvalues --- 0.02238 0.02248 0.02251 0.02264 0.02275 Eigenvalues --- 0.02285 0.02296 0.02303 0.02333 0.02374 Eigenvalues --- 0.02513 0.02620 0.02767 0.03284 0.03541 Eigenvalues --- 0.04364 0.04795 0.04973 0.05132 0.05494 Eigenvalues --- 0.05595 0.05699 0.05994 0.06537 0.06893 Eigenvalues --- 0.07376 0.08242 0.09186 0.09532 0.12770 Eigenvalues --- 0.15570 0.15867 0.15932 0.15997 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16021 Eigenvalues --- 0.16039 0.16082 0.16918 0.17362 0.17674 Eigenvalues --- 0.19202 0.19799 0.21326 0.22036 0.22294 Eigenvalues --- 0.22847 0.23050 0.23452 0.23627 0.23729 Eigenvalues --- 0.24107 0.24671 0.24956 0.25005 0.25086 Eigenvalues --- 0.25170 0.25559 0.25874 0.26277 0.27217 Eigenvalues --- 0.28212 0.28974 0.29508 0.30469 0.31171 Eigenvalues --- 0.32773 0.33868 0.34328 0.34603 0.34731 Eigenvalues --- 0.34829 0.34989 0.35063 0.35131 0.35481 Eigenvalues --- 0.35533 0.35571 0.35597 0.35660 0.35674 Eigenvalues --- 0.35919 0.35980 0.36106 0.36276 0.37978 Eigenvalues --- 0.39419 0.39963 0.40781 0.42696 0.42868 Eigenvalues --- 0.43436 0.44254 0.46098 0.46220 0.46965 Eigenvalues --- 0.47201 0.47290 0.47584 0.47992 0.48264 Eigenvalues --- 0.48520 0.49110 0.50316 0.51962 0.52491 Eigenvalues --- 0.53131 0.53963 0.55667 0.59803 0.63387 Eigenvalues --- 0.66522 1.10654 1.31150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-4.19925001D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.50524833D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 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A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96172 0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 -0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 0.00000 0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 0.00000 0.00000 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-0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.211319D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972943 7.928210 6.664836 2 9 0 -2.016160 10.804511 2.820272 3 9 0 2.344734 9.414240 -0.075979 4 8 0 1.087826 8.427467 4.442850 5 7 0 1.127863 11.183919 5.098872 6 7 0 2.113234 10.903750 5.981227 7 7 0 2.743697 12.571487 4.596199 8 7 0 -0.486052 7.382795 6.488523 9 7 0 3.760035 4.253313 12.002154 10 6 0 3.054925 11.759028 5.639455 11 6 0 1.526700 12.177246 4.283542 12 6 0 -0.105712 10.428688 5.104398 13 6 0 -0.056824 9.192873 4.166628 14 6 0 -1.345884 8.330519 4.365779 15 6 0 -1.351012 7.105466 3.440793 16 6 0 -1.469450 7.876117 5.796968 17 6 0 -2.189794 7.236968 8.030573 18 6 0 -0.870081 7.019976 7.764924 19 6 0 2.981397 4.724902 11.288180 20 6 0 0.124260 6.439270 8.684712 21 6 0 -0.111575 6.383554 10.062088 22 6 0 0.818888 5.820948 10.917633 23 6 0 2.013439 5.307987 10.404199 24 6 0 2.263988 5.367306 9.031243 25 6 0 1.324881 5.929095 8.183002 26 6 0 0.055934 9.654896 2.717219 27 6 0 1.166445 9.314380 1.949500 28 6 0 1.262915 9.758385 0.642232 29 6 0 0.289383 10.541639 0.048764 30 6 0 -0.823596 10.889376 0.803622 31 6 0 -0.916902 10.443660 2.108420 32 1 0 3.998567 11.804298 6.164310 33 1 0 0.904291 12.576081 3.495513 34 1 0 0.953508 8.014716 5.316066 35 1 0 -2.208345 8.957926 4.130495 36 1 0 -2.739657 7.013071 8.931718 37 1 0 -1.023487 6.799329 10.475489 38 1 0 0.630554 5.783562 11.984234 39 1 0 3.191708 4.971134 8.635005 40 1 0 1.514446 5.971023 7.117709 41 1 0 1.950170 8.707156 2.381132 42 1 0 0.405461 10.868386 -0.977348 43 1 0 -1.620076 11.499988 0.395494 44 1 0 -0.926500 11.086834 4.818671 45 1 0 -0.258426 10.105041 6.133489 46 1 0 -0.459433 6.501159 3.614693 47 1 0 -2.233420 6.489517 3.626984 48 1 0 -1.363280 7.411819 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895836 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655784 4.232946 4.793052 0.000000 5 N 5.465208 3.901391 5.602823 2.833725 0.000000 6 N 5.932147 5.201287 6.241953 3.090315 1.352036 7 N 7.649788 5.378881 5.653020 4.465236 2.188366 8 N 2.552095 5.244562 7.431877 2.784459 4.357108 9 N 9.344775 12.672394 13.210584 9.039211 10.130001 10 C 7.215384 5.880034 6.218407 4.049771 2.082438 11 C 6.631113 4.071537 5.225783 3.778735 1.345561 12 C 4.111979 3.001381 5.819802 2.422203 1.446413 13 C 4.042792 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875741 2.436859 3.846913 15 C 3.701624 3.809252 5.599702 2.949531 5.052507 16 C 1.736779 4.211306 7.169751 2.945723 4.263206 17 C 1.719412 6.317020 9.540369 5.003183 5.931285 18 C 2.541085 6.331333 8.806094 4.104949 5.332732 19 C 8.190889 11.560393 12.310131 8.009566 9.135755 20 C 3.986164 7.617636 9.514760 4.782759 6.031348 21 C 4.702628 8.695758 10.862731 6.098523 7.015214 22 C 6.074934 9.921726 11.666167 6.984919 7.919274 23 C 6.761096 10.196342 11.260781 6.791583 7.966010 24 C 6.291547 9.298335 9.966227 5.639264 7.112476 25 C 4.977206 7.980670 9.022034 4.504086 6.096215 26 C 5.266804 2.371879 3.619182 2.355671 3.026420 27 C 6.425761 3.620458 2.345400 2.647563 3.662678 28 C 7.587080 4.073153 1.343353 4.030719 4.681028 29 C 7.825931 3.614677 2.347564 4.941177 5.159376 30 C 6.909561 2.344417 3.603893 4.791504 4.726957 31 C 5.596045 1.358424 4.058273 3.678795 3.697546 32 H 7.992280 6.954071 6.883948 4.778998 3.124255 33 H 6.832296 3.481874 4.982737 4.259359 2.135149 34 H 4.152551 4.778166 5.741805 0.975147 3.181418 35 H 2.840388 2.272333 6.215560 3.353163 4.125904 36 H 2.455739 7.228293 10.618627 6.066307 6.858891 37 H 4.426718 8.696507 11.380516 6.595545 7.263673 38 H 6.773530 10.779296 12.710978 8.004486 8.764666 39 H 7.115391 9.744809 9.815283 5.826381 7.440591 40 H 4.916537 7.368565 8.018371 3.656637 5.603520 41 H 6.572208 4.508162 2.587091 2.252231 3.767845 42 H 8.857834 4.504470 2.586076 5.983498 6.127142 43 H 7.341151 2.553453 4.504704 5.757969 5.456449 44 H 4.192036 2.293614 6.120142 3.357229 2.075655 45 H 3.519876 3.815271 6.768393 2.735857 2.038678 46 H 4.202092 4.644711 5.474527 2.605861 5.162415 47 H 3.441696 4.395129 6.574606 3.930899 5.958363 48 H 4.593707 3.481202 4.884393 3.352518 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405765 6.398022 0.000000 9 N 9.120955 11.183610 7.630402 0.000000 10 C 1.317228 1.358431 5.693053 9.864932 0.000000 11 C 2.201806 1.316914 5.647997 11.285100 2.085397 12 C 2.432743 3.601248 3.367183 10.032860 3.470694 13 C 3.305907 4.409363 2.975200 10.018140 4.293874 14 C 4.603986 5.896064 2.478615 10.050285 5.722241 15 C 5.734263 6.926687 3.180208 10.370847 6.775104 16 C 4.694267 6.421756 1.299494 8.886875 5.964208 17 C 6.013416 8.036875 2.302590 7.750878 7.326224 18 C 5.212048 7.342989 1.381418 6.859046 6.510139 19 C 8.191191 10.315425 6.490324 1.156906 9.021775 20 C 5.585377 7.821859 2.466975 5.385415 6.794278 21 C 6.483470 8.736077 3.729489 4.826090 7.647361 22 C 7.202661 9.446438 4.874347 3.504855 8.253474 23 C 7.133387 9.328696 5.087712 2.591600 8.087238 24 C 6.322779 8.473486 4.253275 3.507912 7.279006 25 C 5.496954 7.681117 2.874714 4.829508 6.591722 26 C 4.055352 4.388752 4.436093 11.362547 4.686234 27 C 4.435914 4.483468 5.202355 11.549760 4.812320 28 C 5.526280 5.073471 6.548391 12.868149 5.673280 29 C 6.217047 5.551856 7.214575 13.945322 6.355005 30 C 5.952544 5.471629 6.687910 13.800512 6.259753 31 C 4.938830 4.910873 5.360953 12.572990 5.474834 32 H 2.097375 2.149941 6.306077 9.547497 1.080732 33 H 3.230636 2.143582 6.153160 12.238737 3.144724 34 H 3.183383 4.948449 1.961202 8.168752 4.305857 35 H 5.087975 6.147961 3.317774 10.941570 6.150215 36 H 6.884282 8.930839 3.344343 7.699990 8.181704 37 H 6.847166 9.059555 4.065116 5.629830 8.038612 38 H 8.028123 10.253017 5.831569 3.483623 9.046546 39 H 6.587987 8.618470 4.893814 3.489406 7.420750 40 H 5.097248 7.171834 2.528037 5.643668 6.169223 41 H 4.220462 4.524297 4.955782 10.755296 4.599030 42 H 7.165159 6.279517 8.287543 14.949241 7.182965 43 H 6.744889 6.151143 7.440584 14.702872 7.030069 44 H 3.259607 3.965354 4.086845 10.966451 4.120348 45 H 2.507168 4.178440 2.754720 9.210427 3.736046 46 H 5.621557 6.933417 3.006142 9.654336 6.640448 47 H 6.627317 7.918424 3.469819 10.538765 7.732036 48 H 6.095217 6.952799 4.188047 11.338038 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380488 1.552108 0.000000 14 C 4.801646 2.546742 1.563647 0.000000 15 C 5.891893 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975744 2.527324 1.506669 2.481832 17 C 7.229033 4.805515 4.827546 3.916472 4.667647 18 C 6.667985 4.391125 4.281425 3.673975 4.351633 19 C 10.330466 8.961170 8.939242 8.924431 9.274607 20 C 7.366241 5.365351 5.294166 4.938757 5.488071 21 C 8.345203 6.398581 6.530828 6.145089 6.774874 22 C 9.214917 7.475283 7.596895 7.342409 7.890602 23 C 9.213365 7.668134 7.634502 7.542099 7.939741 24 C 8.334240 6.830313 6.609509 6.601391 6.880593 25 C 7.367897 5.636553 5.356548 5.241279 5.570708 26 C 3.313423 2.514659 1.525440 2.537088 3.000441 27 C 3.711272 3.579587 2.535115 3.621904 3.666176 28 C 4.379453 4.715227 3.805638 4.765442 4.658598 29 C 4.705264 5.072306 4.346934 5.118572 5.099416 30 C 4.392305 4.384549 3.843940 4.416956 4.642285 31 C 3.702386 3.103890 2.557425 3.121708 3.620387 32 H 3.128339 4.456548 5.220772 6.623066 7.623290 33 H 1.080486 2.867039 3.580536 4.883180 5.917518 34 H 4.326813 2.644619 1.931329 2.507983 3.107120 35 H 4.933357 2.744575 2.164613 1.092171 2.154604 36 H 8.153284 5.766497 5.886867 4.952380 5.664550 37 H 8.588694 6.546998 6.816540 6.306904 7.048968 38 H 10.049026 8.333752 8.556334 8.272493 8.869296 39 H 8.581115 7.288557 6.952872 7.078241 7.222985 40 H 6.822746 5.152583 4.643069 4.617557 4.797658 41 H 3.979952 3.821845 2.729825 3.865831 3.819175 42 H 5.535996 6.119008 5.429691 6.169034 6.063393 43 H 5.047553 5.061103 4.689136 5.087620 5.353323 44 H 2.737435 1.090178 2.183709 2.824583 4.234389 45 H 3.301972 1.089541 2.177438 2.730621 4.176339 46 H 6.050624 4.215426 2.777058 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885033 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198292 4.267478 1.434696 2.793822 24 C 5.540147 4.932865 3.762615 2.453798 2.418187 25 C 4.158405 3.753226 2.486497 3.719712 1.397670 26 C 3.869846 6.254711 5.768850 10.311380 6.779077 27 C 4.880528 7.249789 6.575020 10.562590 7.396992 28 C 6.130257 8.536178 7.923465 11.900644 8.774653 29 C 6.575740 8.987572 8.560701 12.938541 9.562233 30 C 5.867739 8.211907 7.964556 12.743809 9.100190 31 C 4.528020 6.853833 6.612098 11.496474 7.769605 32 H 6.742755 7.914496 7.011094 8.798097 7.081399 33 H 5.746391 7.658085 7.228179 11.255267 8.074447 34 H 2.474106 4.225375 3.211213 7.113463 3.810178 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821506 2.743978 2.723854 4.582882 2.157278 38 H 6.860835 5.069338 4.645772 2.670527 3.401931 39 H 6.182214 5.870256 4.631731 2.672863 3.401049 40 H 3.778542 4.019619 2.684243 4.593211 2.146479 41 H 4.904321 7.156601 6.307584 9.811079 6.943513 42 H 7.639393 10.053118 9.636627 13.957830 10.632570 43 H 6.506232 8.763125 8.656876 13.628131 9.867356 44 H 3.400083 5.170464 5.022243 9.879291 6.135977 45 H 2.558892 3.943977 3.543067 8.124850 4.482528 46 H 2.770012 4.799538 4.202645 8.595161 5.103882 47 H 2.686101 4.466787 4.388921 9.434093 5.580483 48 H 3.436651 5.700045 5.408252 10.257262 6.537447 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042192 9.084495 9.045281 7.945177 6.735473 27 C 8.719930 9.630799 9.394175 8.181387 7.095196 28 C 10.100119 11.012922 10.754782 9.521514 8.457571 29 C 10.849752 11.861603 11.730240 10.552617 9.408169 30 C 10.321270 11.431533 11.461752 10.378834 9.147436 31 C 8.966261 10.098746 10.187344 9.154939 7.893505 32 H 7.840306 8.276770 8.007462 7.256923 6.763262 33 H 9.082912 10.036284 10.088873 9.190186 8.144438 34 H 5.130285 6.017333 5.859943 4.746439 3.564695 35 H 6.797619 8.066598 8.396718 7.543981 6.170924 36 H 2.929308 4.245970 5.259985 5.268294 4.272710 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285349 9.081952 8.713665 7.448292 6.462995 42 H 11.926869 12.928191 12.768839 11.570994 10.447676 43 H 11.040676 12.203092 12.317366 11.281485 10.017629 44 H 7.090724 8.244591 8.557829 7.787039 6.556653 45 H 5.413402 6.511689 6.812640 6.099646 4.913846 46 H 6.457844 7.445114 7.323671 6.167792 4.937659 47 H 6.776726 7.932032 8.084706 7.119835 5.808001 48 H 7.837833 8.941695 8.944269 7.835624 6.553108 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660983 5.655548 6.493296 7.263074 7.268240 33 H 3.139869 3.619057 4.026069 4.049339 3.616193 34 H 3.201537 3.615002 4.998083 5.879700 5.637723 35 H 2.758637 4.033982 4.985816 5.040568 4.088535 36 H 7.308527 8.324964 9.605879 10.026602 9.206681 37 H 8.337276 9.154987 10.520294 11.155497 10.503022 38 H 10.059572 10.651279 12.034953 12.853448 12.376994 39 H 8.172570 8.225659 9.514328 10.638494 10.605603 40 H 5.921359 6.165187 7.505943 8.506545 8.338126 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969151 4.899077 4.952537 4.021219 45 H 3.460110 4.490119 5.708639 6.124916 5.416834 46 H 3.319204 3.651104 4.734081 5.440777 5.224096 47 H 4.011040 4.727885 5.640799 5.965559 5.414586 48 H 2.674017 3.196306 3.933211 4.245559 3.861647 31 32 33 34 35 31 C 0.000000 32 H 6.516395 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934859 4.911506 0.000000 35 H 2.822059 7.124886 4.814848 3.506072 0.000000 36 H 7.851672 8.718834 8.589398 5.264570 5.207349 37 H 9.126902 8.298012 9.263221 5.657325 6.806054 38 H 11.029180 9.025757 10.875276 7.038949 8.934044 39 H 9.456507 7.310778 9.459486 5.028746 8.083668 40 H 7.142052 6.411468 7.557737 2.781592 5.630649 41 H 3.363022 5.301005 4.159843 3.175948 4.518452 42 H 3.383933 8.049200 4.813682 6.931872 6.047471 43 H 2.131760 8.058598 4.140112 6.556103 4.556136 44 H 2.785538 5.155752 2.705624 3.635896 2.578559 45 H 4.092607 4.583712 3.796956 2.550769 3.021596 46 H 4.245167 7.382248 6.227249 2.679911 3.059485 47 H 4.435595 8.574531 6.848999 3.916088 2.519364 48 H 3.077755 7.890655 5.746822 3.777896 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318223 0.000000 38 H 4.710401 2.458444 0.000000 39 H 6.280019 4.949500 4.293819 0.000000 40 H 4.740663 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831821 10.124641 7.389872 5.487390 42 H 11.088047 12.237916 13.925110 11.616285 9.525963 43 H 9.708398 11.138152 13.116469 11.561520 9.251101 44 H 6.066320 7.098711 9.049553 8.302158 6.116806 45 H 4.852511 5.510536 7.327801 6.672181 4.604549 46 H 5.807945 6.890398 8.470669 6.393382 4.055658 47 H 5.354492 6.961461 8.862525 7.537757 5.147864 48 H 6.693426 8.112303 9.930213 8.103177 5.716252 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951107 4.496248 0.000000 45 H 4.572982 7.182440 6.060079 1.771719 0.000000 46 H 3.492031 6.395901 6.057939 4.764046 4.401443 47 H 4.896172 6.880266 5.993625 4.925798 4.822363 48 H 3.557669 5.141866 4.557524 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208606300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1285 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2952 932. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000126 -0.000000602 -0.000000524 2 9 0.000000033 -0.000000058 -0.000000121 3 9 0.000000712 0.000000836 0.000000394 4 8 0.000000181 0.000000198 0.000000106 5 7 -0.000000387 0.000000071 0.000000420 6 7 -0.000000438 0.000000238 0.000000481 7 7 -0.000000351 0.000000424 0.000000815 8 7 0.000000024 -0.000000186 -0.000000329 9 7 -0.000000440 -0.000000118 0.000000040 10 6 -0.000000476 0.000000415 0.000000687 11 6 -0.000000373 0.000000258 0.000000580 12 6 -0.000000156 -0.000000003 0.000000113 13 6 0.000000078 0.000000053 0.000000054 14 6 0.000000187 -0.000000112 -0.000000282 15 6 0.000000485 -0.000000049 -0.000000392 16 6 0.000000095 -0.000000333 -0.000000274 17 6 -0.000000279 -0.000000607 -0.000000520 18 6 -0.000000165 -0.000000378 -0.000000366 19 6 -0.000000175 -0.000000292 0.000000161 20 6 -0.000000203 -0.000000352 -0.000000173 21 6 -0.000000395 -0.000000512 -0.000000236 22 6 -0.000000531 -0.000000403 -0.000000185 23 6 -0.000000328 -0.000000234 -0.000000055 24 6 -0.000000065 -0.000000105 -0.000000099 25 6 -0.000000022 -0.000000139 -0.000000183 26 6 0.000000278 0.000000211 0.000000089 27 6 0.000000430 0.000000460 0.000000193 28 6 0.000000521 0.000000633 0.000000261 29 6 0.000000541 0.000000515 0.000000201 30 6 0.000000380 0.000000296 0.000000039 31 6 0.000000252 0.000000161 -0.000000036 32 1 -0.000000594 0.000000453 0.000000872 33 1 -0.000000305 0.000000302 0.000000454 34 1 0.000000101 0.000000119 0.000000017 35 1 0.000000130 -0.000000240 -0.000000334 36 1 -0.000000299 -0.000000779 -0.000000628 37 1 -0.000000481 -0.000000688 -0.000000383 38 1 -0.000000581 -0.000000593 -0.000000209 39 1 0.000000057 0.000000068 0.000000069 40 1 0.000000111 -0.000000009 -0.000000077 41 1 0.000000440 0.000000533 0.000000271 42 1 0.000000636 0.000000647 0.000000253 43 1 0.000000334 0.000000225 0.000000004 44 1 -0.000000272 -0.000000120 0.000000061 45 1 -0.000000344 -0.000000151 0.000000059 46 1 0.000000579 0.000000069 -0.000000317 47 1 0.000000577 -0.000000183 -0.000000594 48 1 0.000000623 0.000000057 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000872 RMS 0.000000367 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 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 94 DE= -1.32D-11 DEPred=-1.21D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00248 0.00302 0.00340 0.00420 0.00796 Eigenvalues --- 0.01012 0.01210 0.01435 0.01641 0.01694 Eigenvalues --- 0.01827 0.01951 0.02005 0.02124 0.02131 Eigenvalues --- 0.02177 0.02183 0.02214 0.02226 0.02233 Eigenvalues --- 0.02238 0.02248 0.02251 0.02264 0.02276 Eigenvalues --- 0.02285 0.02296 0.02303 0.02332 0.02372 Eigenvalues --- 0.02513 0.02620 0.02766 0.03282 0.03542 Eigenvalues --- 0.04358 0.04797 0.04981 0.05131 0.05491 Eigenvalues --- 0.05594 0.05700 0.05994 0.06536 0.06886 Eigenvalues --- 0.07374 0.08243 0.09177 0.09525 0.12768 Eigenvalues --- 0.15567 0.15862 0.15929 0.15997 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16020 Eigenvalues --- 0.16037 0.16079 0.16924 0.17342 0.17671 Eigenvalues --- 0.19203 0.19805 0.21331 0.22036 0.22296 Eigenvalues --- 0.22811 0.23053 0.23421 0.23623 0.23727 Eigenvalues --- 0.24101 0.24671 0.24956 0.25004 0.25088 Eigenvalues --- 0.25170 0.25558 0.25873 0.26267 0.27138 Eigenvalues --- 0.28204 0.28973 0.29510 0.30472 0.31182 Eigenvalues --- 0.32766 0.33896 0.34331 0.34602 0.34731 Eigenvalues --- 0.34812 0.34992 0.35060 0.35118 0.35481 Eigenvalues --- 0.35533 0.35571 0.35597 0.35661 0.35673 Eigenvalues --- 0.35919 0.35967 0.36106 0.36282 0.37997 Eigenvalues --- 0.39423 0.39971 0.40708 0.42653 0.42861 Eigenvalues --- 0.43440 0.44257 0.46099 0.46206 0.46966 Eigenvalues --- 0.47197 0.47289 0.47580 0.47995 0.48266 Eigenvalues --- 0.48514 0.49119 0.50286 0.51957 0.52482 Eigenvalues --- 0.53135 0.53963 0.55655 0.59788 0.63372 Eigenvalues --- 0.66514 1.10678 1.31054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.35009820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48498978D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92415 A19 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 -0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 -0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 -0.00000 0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 -0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 -0.00000 -0.00000 2.09373 A58 2.09652 -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 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.915483D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972940 7.928212 6.664835 2 9 0 -2.016162 10.804506 2.820271 3 9 0 2.344739 9.414248 -0.075977 4 8 0 1.087828 8.427468 4.442850 5 7 0 1.127858 11.183920 5.098873 6 7 0 2.113229 10.903754 5.981229 7 7 0 2.743687 12.571497 4.596207 8 7 0 -0.486051 7.382791 6.488520 9 7 0 3.760032 4.253306 12.002153 10 6 0 3.054917 11.759037 5.639461 11 6 0 1.526692 12.177252 4.283547 12 6 0 -0.105715 10.428687 5.104397 13 6 0 -0.056823 9.192872 4.166628 14 6 0 -1.345882 8.330515 4.365777 15 6 0 -1.351005 7.105462 3.440791 16 6 0 -1.469448 7.876114 5.796966 17 6 0 -2.189792 7.236971 8.030573 18 6 0 -0.870079 7.019975 7.764922 19 6 0 2.981396 4.724897 11.288179 20 6 0 0.124261 6.439268 8.684710 21 6 0 -0.111562 6.383579 10.062090 22 6 0 0.818900 5.820972 10.917635 23 6 0 2.013438 5.307983 10.404198 24 6 0 2.263976 5.367276 9.031239 25 6 0 1.324869 5.929067 8.182997 26 6 0 0.055935 9.654896 2.717218 27 6 0 1.166448 9.314384 1.949500 28 6 0 1.262918 9.758390 0.642233 29 6 0 0.289385 10.541642 0.048765 30 6 0 -0.823596 10.889375 0.803622 31 6 0 -0.916902 10.443658 2.108420 32 1 0 3.998558 11.804308 6.164317 33 1 0 0.904283 12.576086 3.495518 34 1 0 0.953509 8.014715 5.316065 35 1 0 -2.208344 8.957920 4.130491 36 1 0 -2.739653 7.013076 8.931719 37 1 0 -1.023463 6.799376 10.475492 38 1 0 0.630577 5.783606 11.984238 39 1 0 3.191685 4.971083 8.634998 40 1 0 1.514425 5.970975 7.117702 41 1 0 1.950174 8.707161 2.381133 42 1 0 0.405463 10.868391 -0.977346 43 1 0 -1.620077 11.499986 0.395493 44 1 0 -0.926503 11.086832 4.818670 45 1 0 -0.258430 10.105039 6.133489 46 1 0 -0.459426 6.501156 3.614693 47 1 0 -2.233414 6.489511 3.626980 48 1 0 -1.363271 7.411815 2.393479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895832 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655783 4.232945 4.793053 0.000000 5 N 5.465201 3.901390 5.602821 2.833725 0.000000 6 N 5.932140 5.201286 6.241952 3.090316 1.352036 7 N 7.649781 5.378882 5.653024 4.465240 2.188366 8 N 2.552095 5.244562 7.431878 2.784459 4.357110 9 N 9.344774 12.672395 13.210586 9.039213 10.130006 10 C 7.215377 5.880034 6.218409 4.049774 2.082438 11 C 6.631106 4.071538 5.225786 3.778738 1.345561 12 C 4.111973 3.001380 5.819801 2.422203 1.446413 13 C 4.042789 2.872116 4.880184 1.404410 2.497364 14 C 2.845143 2.993075 5.875741 2.436859 3.846913 15 C 3.701628 3.809253 5.599703 2.949530 5.052506 16 C 1.736778 4.211305 7.169751 2.945723 4.263205 17 C 1.719412 6.317017 9.540370 5.003182 5.931279 18 C 2.541084 6.331331 8.806094 4.104948 5.332730 19 C 8.190888 11.560393 12.310133 8.009567 9.135759 20 C 3.986164 7.617635 9.514760 4.782759 6.031348 21 C 4.702629 8.695748 10.862724 6.098514 7.015195 22 C 6.074934 9.921719 11.666162 6.984912 7.919259 23 C 6.761095 10.196342 11.260783 6.791584 7.966013 24 C 6.291546 9.298342 9.966237 5.639274 7.112497 25 C 4.977204 7.980678 9.022043 4.504098 6.096238 26 C 5.266802 2.371879 3.619181 2.355671 3.026420 27 C 6.425760 3.620458 2.345400 2.647564 3.662677 28 C 7.587080 4.073153 1.343352 4.030719 4.681027 29 C 7.825930 3.614678 2.347564 4.941177 5.159375 30 C 6.909558 2.344417 3.603893 4.791504 4.726956 31 C 5.596042 1.358424 4.058273 3.678794 3.697545 32 H 7.992273 6.954071 6.883950 4.779001 3.124255 33 H 6.832289 3.481874 4.982741 4.259362 2.135149 34 H 4.152549 4.778166 5.741805 0.975147 3.181419 35 H 2.840388 2.272332 6.215559 3.353162 4.125905 36 H 2.455740 7.228290 10.618627 6.066305 6.858884 37 H 4.426718 8.696489 11.380502 6.595529 7.263638 38 H 6.773530 10.779284 12.710967 8.004475 8.764641 39 H 7.115389 9.744822 9.815300 5.826399 7.440626 40 H 4.916534 7.368581 8.018389 3.656662 5.603562 41 H 6.572208 4.508162 2.587091 2.252231 3.767845 42 H 8.857833 4.504470 2.586076 5.983498 6.127141 43 H 7.341148 2.553453 4.504704 5.757970 5.456448 44 H 4.192029 2.293613 6.120141 3.357229 2.075654 45 H 3.519869 3.815270 6.768393 2.735857 2.038678 46 H 4.202096 4.644713 5.474531 2.605861 5.162416 47 H 3.441704 4.395129 6.574607 3.930899 5.958363 48 H 4.593711 3.481203 4.884392 3.352516 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405767 6.398025 0.000000 9 N 9.120961 11.183617 7.630402 0.000000 10 C 1.317228 1.358431 5.693055 9.864939 0.000000 11 C 2.201806 1.316914 5.648000 11.285106 2.085396 12 C 2.432742 3.601248 3.367185 10.032864 3.470694 13 C 3.305907 4.409366 2.975200 10.018141 4.293875 14 C 4.603986 5.896066 2.478614 10.050285 5.722242 15 C 5.734263 6.926690 3.180206 10.370845 6.775105 16 C 4.694266 6.421756 1.299494 8.886875 5.964208 17 C 6.013409 8.036868 2.302591 7.750877 7.326217 18 C 5.212046 7.342987 1.381418 6.859046 6.510137 19 C 8.191197 10.315431 6.490324 1.156906 9.021782 20 C 5.585377 7.821859 2.466975 5.385414 6.794279 21 C 6.483448 8.736055 3.729486 4.826090 7.647338 22 C 7.202643 9.446420 4.874345 3.504855 8.253455 23 C 7.133391 9.328701 5.087712 2.591600 8.087242 24 C 6.322806 8.473514 4.253277 3.507912 7.279035 25 C 5.496981 7.681145 2.874717 4.829508 6.591752 26 C 4.055351 4.388756 4.436094 11.362549 4.686235 27 C 4.435914 4.483473 5.202356 11.549762 4.812323 28 C 5.526279 5.073476 6.548392 12.868151 5.673282 29 C 6.217046 5.551859 7.214575 13.945324 6.355006 30 C 5.952543 5.471631 6.687910 13.800513 6.259754 31 C 4.938829 4.910876 5.360953 12.572992 5.474835 32 H 2.097375 2.149941 6.306079 9.547505 1.080732 33 H 3.230636 2.143583 6.153162 12.238742 3.144724 34 H 3.183384 4.948454 1.961202 8.168754 4.305861 35 H 5.087976 6.147963 3.317774 10.941570 6.150216 36 H 6.884274 8.930830 3.344343 7.699987 8.181696 37 H 6.847127 9.059514 4.065111 5.629831 8.038570 38 H 8.028094 10.252985 5.831566 3.483623 9.046513 39 H 6.588030 8.618517 4.893818 3.489406 7.420800 40 H 5.097298 7.171884 2.528042 5.643669 6.169276 41 H 4.220462 4.524303 4.955782 10.755298 4.599033 42 H 7.165158 6.279519 8.287543 14.949243 7.182965 43 H 6.744888 6.151144 7.440584 14.702874 7.030069 44 H 3.259607 3.965352 4.086847 10.966454 4.120347 45 H 2.507168 4.178439 2.754722 9.210431 3.736045 46 H 5.621558 6.933422 3.006139 9.654333 6.640451 47 H 6.627317 7.918427 3.469818 10.538764 7.732038 48 H 6.095215 6.952801 4.188045 11.338035 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380491 1.552108 0.000000 14 C 4.801648 2.546742 1.563647 0.000000 15 C 5.891896 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975743 2.527324 1.506669 2.481833 17 C 7.229027 4.805510 4.827544 3.916472 4.667650 18 C 6.667983 4.391123 4.281424 3.673975 4.351633 19 C 10.330471 8.961173 8.939243 8.924431 9.274605 20 C 7.366242 5.365351 5.294166 4.938757 5.488070 21 C 8.345184 6.398566 6.530819 6.145086 6.774876 22 C 9.214901 7.475272 7.596888 7.342407 7.890603 23 C 9.213368 7.668136 7.634503 7.542099 7.939739 24 C 8.334263 6.830329 6.609518 6.601393 6.880588 25 C 7.367922 5.636570 5.356559 5.241281 5.570703 26 C 3.313426 2.514658 1.525440 2.537089 3.000441 27 C 3.711275 3.579587 2.535115 3.621904 3.666177 28 C 4.379456 4.715227 3.805638 4.765442 4.658599 29 C 4.705266 5.072305 4.346934 5.118572 5.099417 30 C 4.392307 4.384548 3.843940 4.416956 4.642286 31 C 3.702388 3.103889 2.557425 3.121708 3.620388 32 H 3.128339 4.456548 5.220774 6.623067 7.623292 33 H 1.080487 2.867039 3.580538 4.883182 5.917520 34 H 4.326817 2.644620 1.931329 2.507982 3.107118 35 H 4.933358 2.744576 2.164614 1.092171 2.154603 36 H 8.153277 5.766491 5.886865 4.952380 5.664554 37 H 8.588657 6.546970 6.816523 6.306898 7.048971 38 H 10.048999 8.333733 8.556322 8.272489 8.869299 39 H 8.581155 7.288582 6.952888 7.078245 7.222978 40 H 6.822790 5.152615 4.643090 4.617561 4.797648 41 H 3.979956 3.821845 2.729825 3.865832 3.819175 42 H 5.535998 6.119007 5.429690 6.169035 6.063394 43 H 5.047554 5.061102 4.689136 5.087621 5.353324 44 H 2.737433 1.090178 2.183709 2.824583 4.234390 45 H 3.301971 1.089541 2.177438 2.730621 4.176339 46 H 6.050628 4.215427 2.777058 2.167138 1.091028 47 H 6.849808 4.714548 3.512396 2.173207 1.092111 48 H 5.885035 4.246415 2.832495 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718347 3.028923 2.501465 3.717648 1.398531 22 C 5.973391 4.403681 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540148 4.932862 3.762615 2.453798 2.418187 25 C 4.158407 3.753223 2.486497 3.719713 1.397670 26 C 3.869845 6.254709 5.768849 10.311381 6.779077 27 C 4.880529 7.249789 6.575020 10.562592 7.396992 28 C 6.130258 8.536178 7.923465 11.900646 8.774654 29 C 6.575740 8.987571 8.560700 12.938543 9.562233 30 C 5.867739 8.211905 7.964554 12.743811 9.100189 31 C 4.528020 6.853830 6.612096 11.496475 7.769605 32 H 6.742755 7.914490 7.011091 8.798105 7.081399 33 H 5.746390 7.658079 7.228177 11.255272 8.074446 34 H 2.474105 4.225373 3.211212 7.113464 3.810178 35 H 2.119766 4.262939 4.330782 9.802264 5.703119 36 H 3.490692 1.079139 2.203808 6.596899 2.931258 37 H 4.821501 2.743982 2.723854 4.582883 2.157278 38 H 6.860833 5.069340 4.645772 2.670527 3.401931 39 H 6.182217 5.870253 4.631731 2.672863 3.401049 40 H 3.778544 4.019614 2.684242 4.593212 2.146479 41 H 4.904321 7.156602 6.307584 9.811081 6.943514 42 H 7.639392 10.053118 9.636627 13.957832 10.632570 43 H 6.506231 8.763123 8.656875 13.628132 9.867355 44 H 3.400083 5.170459 5.022241 9.879294 6.135978 45 H 2.558891 3.943971 3.543065 8.124853 4.482528 46 H 2.770012 4.799540 4.202644 8.595158 5.103880 47 H 2.686103 4.466793 4.388923 9.434091 5.580483 48 H 3.436651 5.700047 5.408251 10.257259 6.537445 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042183 9.084488 9.045282 7.945186 6.735483 27 C 8.719922 9.630793 9.394177 8.181396 7.095206 28 C 10.100111 11.012916 10.754783 9.521524 8.457581 29 C 10.849743 11.861596 11.730241 10.552626 9.408178 30 C 10.321261 11.431526 11.461753 10.378842 9.147445 31 C 8.966253 10.098739 10.187345 9.154947 7.893514 32 H 7.840282 8.276749 8.007467 7.256955 6.763294 33 H 9.082894 10.036269 10.088876 9.190208 8.144459 34 H 5.130276 6.017327 5.859944 4.746448 3.564707 35 H 6.797616 8.066596 8.396719 7.543984 6.170928 36 H 2.929312 4.245972 5.259983 5.268289 4.272704 37 H 1.084137 2.132386 3.384096 3.865752 3.395237 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285342 9.081946 8.713667 7.448302 6.463005 42 H 11.926861 12.928185 12.768840 11.571003 10.447685 43 H 11.040667 12.203085 12.317366 11.281494 10.017638 44 H 7.090710 8.244580 8.557831 7.787054 6.556669 45 H 5.413386 6.511677 6.812642 6.099663 4.913865 46 H 6.457845 7.445115 7.323667 6.167784 4.937651 47 H 6.776734 7.932038 8.084705 7.119827 5.807992 48 H 7.837834 8.941695 8.944267 7.835618 6.553103 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660984 5.655551 6.493298 7.263076 7.268241 33 H 3.139872 3.619061 4.026073 4.049341 3.616195 34 H 3.201537 3.615002 4.998084 5.879700 5.637723 35 H 2.758637 4.033982 4.985816 5.040568 4.088534 36 H 7.308525 8.324964 9.605878 10.026601 9.206679 37 H 8.337260 9.154972 10.520280 11.155482 10.503005 38 H 10.059560 10.651268 12.034942 12.853437 12.376982 39 H 8.172586 8.225675 9.514345 10.638510 10.605618 40 H 5.921378 6.165207 7.505962 8.506562 8.338142 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726119 3.969150 4.899076 4.952535 4.021217 45 H 3.460110 4.490119 5.708638 6.124916 5.416833 46 H 3.319206 3.651107 4.734085 5.440780 5.224099 47 H 4.011040 4.727885 5.640799 5.965560 5.414586 48 H 2.674016 3.196305 3.933211 4.245560 3.861648 31 32 33 34 35 31 C 0.000000 32 H 6.516396 0.000000 33 H 3.128579 4.158446 0.000000 34 H 4.437025 4.934862 4.911509 0.000000 35 H 2.822059 7.124887 4.814849 3.506071 0.000000 36 H 7.851670 8.718825 8.589391 5.264568 5.207350 37 H 9.126886 8.297967 9.263186 5.657310 6.806048 38 H 11.029169 9.025720 10.875250 7.038939 8.934040 39 H 9.456522 7.310833 9.459522 5.028762 8.083673 40 H 7.142069 6.411524 7.557777 2.781618 5.630655 41 H 3.363022 5.301008 4.159847 3.175949 4.518452 42 H 3.383933 8.049201 4.813685 6.931872 6.047470 43 H 2.131760 8.058598 4.140113 6.556103 4.556135 44 H 2.785537 5.155751 2.705621 3.635897 2.578560 45 H 4.092607 4.583711 3.796954 2.550771 3.021597 46 H 4.245170 7.382250 6.227253 2.679909 3.059485 47 H 4.435595 8.574533 6.849001 3.916087 2.519363 48 H 3.077755 7.890655 5.746824 3.777893 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318235 0.000000 38 H 4.710406 2.458445 0.000000 39 H 6.280013 4.949500 4.293819 0.000000 40 H 4.740655 4.289741 4.949694 2.472888 0.000000 41 H 8.232532 8.831807 10.124630 7.389889 5.487411 42 H 11.088047 12.237901 13.925099 11.616301 9.525980 43 H 9.708396 11.138135 13.116457 11.561535 9.251117 44 H 6.066314 7.098684 9.049534 8.302182 6.116835 45 H 4.852504 5.510506 7.327782 6.672208 4.604582 46 H 5.807948 6.890402 8.470671 6.393372 4.055644 47 H 5.354499 6.961474 8.862534 7.537744 5.147846 48 H 6.693430 8.112305 9.930214 8.103171 5.716244 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458665 5.951105 4.496246 0.000000 45 H 4.572982 7.182439 6.060079 1.771719 0.000000 46 H 3.492033 6.395904 6.057942 4.764047 4.401444 47 H 4.896172 6.880267 5.993625 4.925799 4.822364 48 H 3.557666 5.141867 4.557526 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724175 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5207535911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000013 0.000004 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2791 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000198 -0.000000582 -0.000000533 2 9 0.000000075 -0.000000056 -0.000000188 3 9 0.000000786 0.000000796 0.000000326 4 8 0.000000316 0.000000160 0.000000106 5 7 -0.000000431 0.000000435 0.000000424 6 7 -0.000000276 0.000000139 0.000000562 7 7 -0.000000344 0.000000393 0.000000731 8 7 -0.000000099 -0.000000113 -0.000000347 9 7 -0.000000342 -0.000000168 0.000000121 10 6 -0.000000519 0.000000406 0.000000760 11 6 -0.000000504 0.000000048 0.000000497 12 6 -0.000000155 -0.000000054 0.000000039 13 6 -0.000000093 0.000000100 0.000000091 14 6 0.000000255 -0.000000064 -0.000000255 15 6 0.000000376 -0.000000033 -0.000000374 16 6 0.000000152 -0.000000387 -0.000000267 17 6 -0.000000218 -0.000000586 -0.000000602 18 6 -0.000000111 -0.000000447 -0.000000251 19 6 -0.000000587 -0.000000061 -0.000000204 20 6 -0.000000202 -0.000000324 -0.000000285 21 6 -0.000000383 -0.000000620 -0.000000169 22 6 -0.000000392 -0.000000560 -0.000000277 23 6 -0.000000184 -0.000000301 0.000000008 24 6 -0.000000129 0.000000008 0.000000098 25 6 0.000000165 -0.000000139 -0.000000111 26 6 0.000000308 0.000000229 0.000000071 27 6 0.000000484 0.000000414 0.000000207 28 6 0.000000419 0.000000654 0.000000384 29 6 0.000000554 0.000000523 0.000000114 30 6 0.000000376 0.000000297 0.000000101 31 6 0.000000201 0.000000190 -0.000000045 32 1 -0.000000562 0.000000457 0.000000875 33 1 -0.000000244 0.000000336 0.000000509 34 1 0.000000123 0.000000113 0.000000006 35 1 0.000000114 -0.000000239 -0.000000303 36 1 -0.000000325 -0.000000782 -0.000000612 37 1 -0.000000548 -0.000000768 -0.000000344 38 1 -0.000000661 -0.000000649 -0.000000246 39 1 0.000000049 0.000000173 0.000000061 40 1 0.000000168 0.000000051 -0.000000041 41 1 0.000000427 0.000000549 0.000000271 42 1 0.000000627 0.000000646 0.000000259 43 1 0.000000323 0.000000228 0.000000013 44 1 -0.000000279 -0.000000156 0.000000099 45 1 -0.000000357 -0.000000154 0.000000046 46 1 0.000000607 0.000000066 -0.000000312 47 1 0.000000612 -0.000000182 -0.000000604 48 1 0.000000627 0.000000015 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000875 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000110 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 95 DE= 6.37D-12 DEPred=-4.92D-12 R=-1.30D+00 Trust test=-1.30D+00 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00272 0.00323 0.00373 0.00799 Eigenvalues --- 0.01011 0.01199 0.01439 0.01644 0.01738 Eigenvalues --- 0.01828 0.01951 0.02005 0.02124 0.02132 Eigenvalues --- 0.02177 0.02182 0.02212 0.02227 0.02233 Eigenvalues --- 0.02238 0.02248 0.02250 0.02264 0.02274 Eigenvalues --- 0.02282 0.02298 0.02304 0.02338 0.02388 Eigenvalues --- 0.02513 0.02630 0.02777 0.03284 0.03542 Eigenvalues --- 0.04386 0.04786 0.04952 0.05134 0.05495 Eigenvalues --- 0.05601 0.05704 0.05996 0.06541 0.06979 Eigenvalues --- 0.07440 0.08239 0.09189 0.09558 0.12788 Eigenvalues --- 0.15593 0.15862 0.15936 0.15997 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16023 Eigenvalues --- 0.16042 0.16091 0.16907 0.17415 0.17667 Eigenvalues --- 0.19191 0.19840 0.21321 0.22036 0.22280 Eigenvalues --- 0.22933 0.23032 0.23500 0.23672 0.23743 Eigenvalues --- 0.24134 0.24670 0.24961 0.25006 0.25092 Eigenvalues --- 0.25178 0.25626 0.25875 0.26341 0.27375 Eigenvalues --- 0.28313 0.28985 0.29513 0.30492 0.31184 Eigenvalues --- 0.32798 0.34001 0.34337 0.34602 0.34732 Eigenvalues --- 0.34895 0.34996 0.35078 0.35215 0.35482 Eigenvalues --- 0.35533 0.35571 0.35597 0.35661 0.35696 Eigenvalues --- 0.35932 0.36015 0.36107 0.36356 0.38049 Eigenvalues --- 0.39408 0.40014 0.40930 0.42752 0.42889 Eigenvalues --- 0.43441 0.44293 0.46100 0.46402 0.46973 Eigenvalues --- 0.47209 0.47294 0.47583 0.48036 0.48320 Eigenvalues --- 0.48563 0.49430 0.50414 0.51985 0.52480 Eigenvalues --- 0.53141 0.53966 0.55652 0.59806 0.63368 Eigenvalues --- 0.67168 1.10647 1.31281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.45185840D-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: 0.16012 0.83988 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 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2.78499 R32 2.71118 -0.00000 -0.00000 0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 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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=-4.241017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972944 7.928205 6.664834 2 9 0 -2.016161 10.804512 2.820272 3 9 0 2.344734 9.414241 -0.075979 4 8 0 1.087825 8.427466 4.442849 5 7 0 1.127863 11.183917 5.098874 6 7 0 2.113233 10.903748 5.981230 7 7 0 2.743699 12.571483 4.596203 8 7 0 -0.486053 7.382795 6.488522 9 7 0 3.760037 4.253318 12.002154 10 6 0 3.054925 11.759025 5.639459 11 6 0 1.526702 12.177244 4.283544 12 6 0 -0.105713 10.428687 5.104398 13 6 0 -0.056825 9.192873 4.166628 14 6 0 -1.345885 8.330519 4.365779 15 6 0 -1.351013 7.105466 3.440791 16 6 0 -1.469451 7.876115 5.796967 17 6 0 -2.189795 7.236964 8.030572 18 6 0 -0.870082 7.019975 7.764923 19 6 0 2.981399 4.724907 11.288180 20 6 0 0.124260 6.439270 8.684711 21 6 0 -0.111573 6.383559 10.062088 22 6 0 0.818890 5.820954 10.917633 23 6 0 2.013441 5.307990 10.404199 24 6 0 2.263988 5.367304 9.031242 25 6 0 1.324880 5.929092 8.183000 26 6 0 0.055933 9.654896 2.717218 27 6 0 1.166445 9.314381 1.949500 28 6 0 1.262915 9.758386 0.642232 29 6 0 0.289384 10.541641 0.048764 30 6 0 -0.823596 10.889377 0.803622 31 6 0 -0.916902 10.443660 2.108420 32 1 0 3.998566 11.804293 6.164316 33 1 0 0.904295 12.576080 3.495514 34 1 0 0.953507 8.014716 5.316066 35 1 0 -2.208346 8.957926 4.130495 36 1 0 -2.739658 7.013066 8.931716 37 1 0 -1.023484 6.799336 10.475489 38 1 0 0.630559 5.783571 11.984234 39 1 0 3.191707 4.971130 8.635004 40 1 0 1.514444 5.971017 7.117708 41 1 0 1.950169 8.707156 2.381132 42 1 0 0.405461 10.868388 -0.977347 43 1 0 -1.620076 11.499990 0.395494 44 1 0 -0.926499 11.086835 4.818670 45 1 0 -0.258428 10.105040 6.133489 46 1 0 -0.459434 6.501159 3.614691 47 1 0 -2.233422 6.489517 3.626982 48 1 0 -1.363282 7.411820 2.393479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895838 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655784 4.232946 4.793052 0.000000 5 N 5.465209 3.901391 5.602823 2.833724 0.000000 6 N 5.932147 5.201288 6.241955 3.090315 1.352036 7 N 7.649790 5.378883 5.653020 4.465234 2.188366 8 N 2.552095 5.244562 7.431877 2.784458 4.357106 9 N 9.344775 12.672393 13.210582 9.039210 10.129996 10 C 7.215384 5.880035 6.218409 4.049770 2.082438 11 C 6.631115 4.071539 5.225782 3.778733 1.345561 12 C 4.111981 3.001380 5.819802 2.422203 1.446413 13 C 4.042793 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875741 2.436859 3.846912 15 C 3.701623 3.809252 5.599702 2.949531 5.052507 16 C 1.736779 4.211307 7.169751 2.945723 4.263206 17 C 1.719412 6.317022 9.540369 5.003183 5.931285 18 C 2.541084 6.331333 8.806094 4.104949 5.332730 19 C 8.190889 11.560392 12.310130 8.009565 9.135750 20 C 3.986164 7.617636 9.514759 4.782758 6.031345 21 C 4.702628 8.695756 10.862729 6.098521 7.015208 22 C 6.074934 9.921724 11.666165 6.984917 7.919268 23 C 6.761096 10.196342 11.260780 6.791582 7.966006 24 C 6.291547 9.298335 9.966227 5.639264 7.112474 25 C 4.977205 7.980671 9.022034 4.504087 6.096215 26 C 5.266804 2.371879 3.619181 2.355671 3.026421 27 C 6.425761 3.620458 2.345400 2.647563 3.662678 28 C 7.587081 4.073153 1.343353 4.030719 4.681029 29 C 7.825932 3.614677 2.347564 4.941177 5.159377 30 C 6.909562 2.344417 3.603893 4.791504 4.726958 31 C 5.596046 1.358424 4.058273 3.678795 3.697547 32 H 7.992279 6.954072 6.883951 4.778998 3.124255 33 H 6.832299 3.481877 4.982735 4.259357 2.135149 34 H 4.152551 4.778166 5.741805 0.975147 3.181416 35 H 2.840389 2.272333 6.215560 3.353163 4.125904 36 H 2.455739 7.228295 10.618627 6.066307 6.858891 37 H 4.426718 8.696504 11.380513 6.595542 7.263665 38 H 6.773530 10.779293 12.710975 8.004484 8.764658 39 H 7.115391 9.744810 9.815284 5.826383 7.440591 40 H 4.916537 7.368568 8.018372 3.656640 5.603523 41 H 6.572208 4.508162 2.587091 2.252230 3.767845 42 H 8.857834 4.504470 2.586076 5.983498 6.127143 43 H 7.341152 2.553453 4.504704 5.757969 5.456450 44 H 4.192040 2.293613 6.120141 3.357229 2.075655 45 H 3.519877 3.815270 6.768393 2.735858 2.038678 46 H 4.202091 4.644711 5.474526 2.605862 5.162415 47 H 3.441694 4.395129 6.574606 3.930899 5.958363 48 H 4.593706 3.481201 4.884393 3.352518 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405761 6.398019 0.000000 9 N 9.120948 11.183601 7.630402 0.000000 10 C 1.317228 1.358431 5.693049 9.864922 0.000000 11 C 2.201806 1.316914 5.647995 11.285093 2.085397 12 C 2.432743 3.601248 3.367182 10.032858 3.470694 13 C 3.305907 4.409363 2.975199 10.018138 4.293874 14 C 4.603985 5.896064 2.478615 10.050285 5.722240 15 C 5.734263 6.926687 3.180209 10.370849 6.775104 16 C 4.694266 6.421756 1.299494 8.886875 5.964207 17 C 6.013414 8.036874 2.302590 7.750878 7.326222 18 C 5.212045 7.342986 1.381418 6.859046 6.510135 19 C 8.191185 10.315417 6.490324 1.156906 9.021766 20 C 5.585372 7.821854 2.466975 5.385415 6.794273 21 C 6.483461 8.736068 3.729488 4.826090 7.647351 22 C 7.202652 9.446429 4.874346 3.504855 8.253463 23 C 7.133380 9.328689 5.087712 2.591600 8.087230 24 C 6.322777 8.473482 4.253275 3.507912 7.279001 25 C 5.496953 7.681115 2.874715 4.829508 6.591720 26 C 4.055353 4.388753 4.436093 11.362546 4.686235 27 C 4.435916 4.483469 5.202355 11.549759 4.812322 28 C 5.526282 5.073472 6.548391 12.868147 5.673282 29 C 6.217049 5.551858 7.214575 13.945320 6.355007 30 C 5.952546 5.471632 6.687910 13.800511 6.259755 31 C 4.938831 4.910875 5.360953 12.572989 5.474836 32 H 2.097375 2.149941 6.306073 9.547485 1.080732 33 H 3.230636 2.143583 6.153159 12.238731 3.144724 34 H 3.183381 4.948447 1.961201 8.168751 4.305855 35 H 5.087975 6.147962 3.317774 10.941569 6.150215 36 H 6.884280 8.930839 3.344343 7.699989 8.181703 37 H 6.847156 9.059545 4.065115 5.629830 8.038601 38 H 8.028112 10.253005 5.831568 3.483623 9.046533 39 H 6.587987 8.618468 4.893815 3.489406 7.420748 40 H 5.097251 7.171835 2.528039 5.643668 6.169225 41 H 4.220464 4.524297 4.955781 10.755294 4.599031 42 H 7.165161 6.279519 8.287542 14.949240 7.182967 43 H 6.744890 6.151145 7.440584 14.702871 7.030071 44 H 3.259607 3.965354 4.086846 10.966449 4.120348 45 H 2.507168 4.178440 2.754719 9.210426 3.736046 46 H 5.621557 6.933416 3.006143 9.654339 6.640448 47 H 6.627316 7.918424 3.469821 10.538768 7.732036 48 H 6.095217 6.952799 4.188048 11.338040 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380488 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891893 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975745 2.527324 1.506669 2.481832 17 C 7.229034 4.805517 4.827546 3.916472 4.667647 18 C 6.667983 4.391125 4.281425 3.673975 4.351634 19 C 10.330460 8.961168 8.939241 8.924431 9.274609 20 C 7.366238 5.365350 5.294166 4.938757 5.488072 21 C 8.345197 6.398577 6.530826 6.145089 6.774875 22 C 9.214910 7.475280 7.596893 7.342409 7.890603 23 C 9.213359 7.668132 7.634501 7.542100 7.939743 24 C 8.334237 6.830314 6.609509 6.601391 6.880594 25 C 7.367896 5.636554 5.356549 5.241280 5.570709 26 C 3.313424 2.514658 1.525440 2.537089 3.000441 27 C 3.711271 3.579587 2.535115 3.621904 3.666176 28 C 4.379453 4.715227 3.805638 4.765442 4.658598 29 C 4.705264 5.072306 4.346934 5.118572 5.099416 30 C 4.392307 4.384548 3.843940 4.416956 4.642285 31 C 3.702388 3.103890 2.557425 3.121708 3.620387 32 H 3.128339 4.456548 5.220772 6.623065 7.623290 33 H 1.080487 2.867039 3.580535 4.883181 5.917518 34 H 4.326811 2.644619 1.931329 2.507983 3.107121 35 H 4.933358 2.744575 2.164613 1.092171 2.154604 36 H 8.153285 5.766498 5.886868 4.952380 5.664550 37 H 8.588686 6.546993 6.816537 6.306903 7.048969 38 H 10.049017 8.333747 8.556331 8.272492 8.869298 39 H 8.581114 7.288559 6.952873 7.078242 7.222987 40 H 6.822748 5.152587 4.643071 4.617558 4.797659 41 H 3.979951 3.821845 2.729825 3.865831 3.819174 42 H 5.535997 6.119008 5.429691 6.169035 6.063393 43 H 5.047555 5.061102 4.689136 5.087621 5.353323 44 H 2.737435 1.090178 2.183709 2.824583 4.234389 45 H 3.301972 1.089541 2.177438 2.730620 4.176339 46 H 6.050623 4.215427 2.777057 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885033 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028922 2.501465 3.717648 1.398531 22 C 5.973392 4.403680 3.772249 2.452564 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793822 24 C 5.540147 4.932865 3.762616 2.453798 2.418187 25 C 4.158405 3.753226 2.486497 3.719713 1.397670 26 C 3.869846 6.254711 5.768850 10.311378 6.779077 27 C 4.880528 7.249789 6.575020 10.562589 7.396991 28 C 6.130257 8.536178 7.923465 11.900643 8.774653 29 C 6.575740 8.987573 8.560701 12.938540 9.562232 30 C 5.867740 8.211907 7.964556 12.743808 9.100189 31 C 4.528021 6.853833 6.612098 11.496473 7.769605 32 H 6.742754 7.914494 7.011089 8.798087 7.081392 33 H 5.746392 7.658087 7.228178 11.255262 8.074444 34 H 2.474106 4.225375 3.211213 7.113462 3.810177 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821505 2.743979 2.723854 4.582883 2.157278 38 H 6.860835 5.069339 4.645772 2.670527 3.401931 39 H 6.182215 5.870256 4.631731 2.672863 3.401049 40 H 3.778542 4.019618 2.684243 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811078 6.943512 42 H 7.639393 10.053119 9.636627 13.957829 10.632569 43 H 6.506232 8.763126 8.656876 13.628130 9.867355 44 H 3.400085 5.170467 5.022244 9.879289 6.135978 45 H 2.558892 3.943978 3.543067 8.124848 4.482528 46 H 2.770012 4.799538 4.202645 8.595164 5.103884 47 H 2.686101 4.466786 4.388922 9.434096 5.580484 48 H 3.436651 5.700044 5.408252 10.257263 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042190 9.084493 9.045280 7.945177 6.735474 27 C 8.719928 9.630797 9.394174 8.181387 7.095196 28 C 10.100117 11.012920 10.754781 9.521514 8.457571 29 C 10.849750 11.861601 11.730239 10.552617 9.408170 30 C 10.321268 11.431531 11.461751 10.378834 9.147437 31 C 8.966259 10.098744 10.187343 9.154939 7.893506 32 H 7.840295 8.276757 8.007452 7.256918 6.763259 33 H 9.082907 10.036278 10.088868 9.190185 8.144437 34 H 5.130282 6.017331 5.859942 4.746439 3.564696 35 H 6.797618 8.066598 8.396718 7.543981 6.170925 36 H 2.929309 4.245971 5.259985 5.268293 4.272709 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285347 9.081950 8.713664 7.448292 6.462995 42 H 11.926867 12.928189 12.768838 11.570994 10.447676 43 H 11.040674 12.203090 12.317365 11.281486 10.017630 44 H 7.090722 8.244588 8.557828 7.787041 6.556656 45 H 5.413398 6.511686 6.812639 6.099648 4.913848 46 H 6.457846 7.445117 7.323673 6.167794 4.937660 47 H 6.776729 7.932035 8.084709 7.119837 5.808002 48 H 7.837835 8.941696 8.944271 7.835625 6.553109 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660984 5.655550 6.493298 7.263077 7.268243 33 H 3.139869 3.619056 4.026068 4.049338 3.616194 34 H 3.201537 3.615002 4.998083 5.879700 5.637723 35 H 2.758637 4.033983 4.985817 5.040569 4.088536 36 H 7.308527 8.324964 9.605879 10.026603 9.206682 37 H 8.337273 9.154984 10.520291 11.155494 10.503019 38 H 10.059569 10.651276 12.034950 12.853446 12.376991 39 H 8.172571 8.225660 9.514329 10.638495 10.605605 40 H 5.921362 6.165189 7.505945 8.506547 8.338128 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969150 4.899076 4.952536 4.021218 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319204 3.651103 4.734081 5.440777 5.224096 47 H 4.011040 4.727885 5.640799 5.965559 5.414586 48 H 2.674017 3.196306 3.933211 4.245559 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516397 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437025 4.934856 4.911504 0.000000 35 H 2.822060 7.124885 4.814849 3.506072 0.000000 36 H 7.851673 8.718831 8.589400 5.264570 5.207349 37 H 9.126899 8.297999 9.263214 5.657322 6.806053 38 H 11.029178 9.025742 10.875268 7.038947 8.934043 39 H 9.456508 7.310776 9.459485 5.028747 8.083669 40 H 7.142055 6.411469 7.557739 2.781595 5.630651 41 H 3.363022 5.301006 4.159841 3.175948 4.518452 42 H 3.383933 8.049203 4.813682 6.931872 6.047471 43 H 2.131760 8.058600 4.140114 6.556103 4.556137 44 H 2.785537 5.155752 2.705624 3.635896 2.578560 45 H 4.092607 4.583711 3.796956 2.550770 3.021595 46 H 4.245167 7.382247 6.227248 2.679912 3.059485 47 H 4.435595 8.574530 6.848999 3.916088 2.519364 48 H 3.077754 7.890655 5.746822 3.777897 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318226 0.000000 38 H 4.710402 2.458444 0.000000 39 H 6.280018 4.949500 4.293819 0.000000 40 H 4.740662 4.289742 4.949694 2.472887 0.000000 41 H 8.232531 8.831818 10.124638 7.389873 5.487392 42 H 11.088048 12.237913 13.925107 11.616286 9.525965 43 H 9.708399 11.138149 13.116466 11.561521 9.251103 44 H 6.066323 7.098707 9.049549 8.302160 6.116811 45 H 4.852512 5.510531 7.327797 6.672184 4.604554 46 H 5.807945 6.890400 8.470671 6.393384 4.055659 47 H 5.354491 6.961464 8.862528 7.537758 5.147864 48 H 6.693426 8.112304 9.930215 8.103179 5.716253 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951105 4.496246 0.000000 45 H 4.572983 7.182440 6.060079 1.771719 0.000000 46 H 3.492030 6.395900 6.057939 4.764046 4.401444 47 H 4.896172 6.880266 5.993625 4.925799 4.822363 48 H 3.557669 5.141866 4.557523 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209115753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000007 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2868 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1334 711. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000103 -0.000000585 -0.000000559 2 9 0.000000064 -0.000000070 -0.000000147 3 9 0.000000716 0.000000830 0.000000386 4 8 0.000000194 0.000000216 0.000000089 5 7 -0.000000368 0.000000211 0.000000399 6 7 -0.000000354 0.000000153 0.000000518 7 7 -0.000000459 0.000000399 0.000000773 8 7 0.000000008 -0.000000226 -0.000000238 9 7 -0.000000361 -0.000000170 0.000000109 10 6 -0.000000496 0.000000411 0.000000739 11 6 -0.000000351 0.000000275 0.000000493 12 6 -0.000000213 -0.000000024 0.000000107 13 6 0.000000084 0.000000063 0.000000044 14 6 0.000000192 -0.000000130 -0.000000272 15 6 0.000000481 -0.000000045 -0.000000397 16 6 -0.000000005 -0.000000272 -0.000000355 17 6 -0.000000166 -0.000000603 -0.000000554 18 6 -0.000000152 -0.000000429 -0.000000252 19 6 -0.000000380 -0.000000167 -0.000000018 20 6 -0.000000191 -0.000000338 -0.000000260 21 6 -0.000000387 -0.000000537 -0.000000277 22 6 -0.000000444 -0.000000483 -0.000000198 23 6 -0.000000275 -0.000000258 -0.000000060 24 6 -0.000000099 -0.000000059 -0.000000024 25 6 0.000000002 -0.000000132 -0.000000095 26 6 0.000000267 0.000000228 0.000000074 27 6 0.000000431 0.000000458 0.000000207 28 6 0.000000550 0.000000617 0.000000273 29 6 0.000000523 0.000000526 0.000000179 30 6 0.000000363 0.000000300 0.000000064 31 6 0.000000226 0.000000168 -0.000000013 32 1 -0.000000576 0.000000452 0.000000882 33 1 -0.000000275 0.000000282 0.000000502 34 1 0.000000100 0.000000105 0.000000034 35 1 0.000000135 -0.000000240 -0.000000328 36 1 -0.000000305 -0.000000782 -0.000000618 37 1 -0.000000517 -0.000000701 -0.000000367 38 1 -0.000000602 -0.000000608 -0.000000225 39 1 0.000000032 0.000000102 0.000000078 40 1 0.000000124 0.000000007 -0.000000064 41 1 0.000000441 0.000000537 0.000000270 42 1 0.000000637 0.000000647 0.000000245 43 1 0.000000336 0.000000221 0.000000004 44 1 -0.000000269 -0.000000134 0.000000073 45 1 -0.000000340 -0.000000148 0.000000067 46 1 0.000000579 0.000000066 -0.000000320 47 1 0.000000580 -0.000000183 -0.000000593 48 1 0.000000623 0.000000050 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000882 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000017 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 96 DE= -2.41D-11 DEPred=-4.24D-11 R= 5.68D-01 Trust test= 5.68D-01 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00253 0.00293 0.00326 0.00392 0.00794 Eigenvalues --- 0.01012 0.01206 0.01433 0.01644 0.01684 Eigenvalues --- 0.01828 0.01951 0.02003 0.02124 0.02131 Eigenvalues --- 0.02177 0.02183 0.02213 0.02226 0.02233 Eigenvalues --- 0.02238 0.02248 0.02251 0.02264 0.02275 Eigenvalues --- 0.02284 0.02297 0.02303 0.02339 0.02376 Eigenvalues --- 0.02513 0.02620 0.02767 0.03283 0.03542 Eigenvalues --- 0.04358 0.04794 0.04967 0.05130 0.05492 Eigenvalues --- 0.05597 0.05697 0.05993 0.06537 0.06901 Eigenvalues --- 0.07384 0.08241 0.09222 0.09520 0.12769 Eigenvalues --- 0.15560 0.15870 0.15934 0.15998 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16021 Eigenvalues --- 0.16039 0.16079 0.16924 0.17371 0.17709 Eigenvalues --- 0.19188 0.19779 0.21322 0.22036 0.22291 Eigenvalues --- 0.22897 0.23057 0.23483 0.23639 0.23726 Eigenvalues --- 0.24107 0.24672 0.24956 0.25005 0.25089 Eigenvalues --- 0.25173 0.25632 0.25881 0.26283 0.27235 Eigenvalues --- 0.28212 0.28976 0.29510 0.30459 0.31202 Eigenvalues --- 0.32789 0.33889 0.34326 0.34604 0.34730 Eigenvalues --- 0.34842 0.34996 0.35062 0.35142 0.35481 Eigenvalues --- 0.35533 0.35571 0.35596 0.35661 0.35689 Eigenvalues --- 0.35929 0.35987 0.36106 0.36302 0.38180 Eigenvalues --- 0.39408 0.40002 0.40768 0.42693 0.42875 Eigenvalues --- 0.43441 0.44232 0.46099 0.46199 0.46971 Eigenvalues --- 0.47199 0.47295 0.47587 0.47977 0.48248 Eigenvalues --- 0.48528 0.49303 0.50287 0.51959 0.52485 Eigenvalues --- 0.53147 0.53969 0.55673 0.59808 0.63401 Eigenvalues --- 0.66741 1.10680 1.31201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-5.98029657D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52969373D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 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 0.000012 0.000004 NO Predicted change in Energy=-2.751065D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972947 7.928205 6.664835 2 9 0 -2.016160 10.804515 2.820272 3 9 0 2.344731 9.414234 -0.075980 4 8 0 1.087824 8.427465 4.442849 5 7 0 1.127866 11.183916 5.098873 6 7 0 2.113236 10.903745 5.981229 7 7 0 2.743707 12.571475 4.596197 8 7 0 -0.486054 7.382799 6.488524 9 7 0 3.760040 4.253322 12.002153 10 6 0 3.054931 11.759018 5.639455 11 6 0 1.526708 12.177240 4.283540 12 6 0 -0.105711 10.428689 5.104398 13 6 0 -0.056825 9.192874 4.166629 14 6 0 -1.345886 8.330522 4.365781 15 6 0 -1.351018 7.105470 3.440793 16 6 0 -1.469452 7.876118 5.796969 17 6 0 -2.189797 7.236963 8.030572 18 6 0 -0.870083 7.019976 7.764924 19 6 0 2.981401 4.724910 11.288180 20 6 0 0.124259 6.439271 8.684712 21 6 0 -0.111583 6.383538 10.062087 22 6 0 0.818881 5.820934 10.917631 23 6 0 2.013442 5.307993 10.404199 24 6 0 2.263998 5.367328 9.031245 25 6 0 1.324889 5.929115 8.183004 26 6 0 0.055933 9.654896 2.717219 27 6 0 1.166443 9.314378 1.949499 28 6 0 1.262913 9.758382 0.642232 29 6 0 0.289383 10.541638 0.048763 30 6 0 -0.823596 10.889376 0.803621 31 6 0 -0.916902 10.443661 2.108420 32 1 0 3.998573 11.804284 6.164310 33 1 0 0.904302 12.576076 3.495510 34 1 0 0.953506 8.014716 5.316066 35 1 0 -2.208347 8.957930 4.130499 36 1 0 -2.739661 7.013064 8.931715 37 1 0 -1.023503 6.799298 10.475487 38 1 0 0.630541 5.783535 11.984230 39 1 0 3.191725 4.971171 8.635008 40 1 0 1.514461 5.971055 7.117713 41 1 0 1.950167 8.707153 2.381132 42 1 0 0.405460 10.868384 -0.977348 43 1 0 -1.620075 11.499990 0.395494 44 1 0 -0.926497 11.086837 4.818671 45 1 0 -0.258427 10.105042 6.133489 46 1 0 -0.459439 6.501162 3.614691 47 1 0 -2.233427 6.489521 3.626986 48 1 0 -1.363289 7.411822 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895841 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655786 4.232946 4.793051 0.000000 5 N 5.465213 3.901393 5.602824 2.833724 0.000000 6 N 5.932151 5.201289 6.241956 3.090314 1.352036 7 N 7.649794 5.378884 5.653016 4.465230 2.188366 8 N 2.552095 5.244562 7.431876 2.784458 4.357105 9 N 9.344776 12.672393 13.210579 9.039208 10.129993 10 C 7.215389 5.880036 6.218407 4.049767 2.082438 11 C 6.631120 4.071540 5.225780 3.778730 1.345561 12 C 4.111985 3.001381 5.819802 2.422203 1.446413 13 C 4.042794 2.872117 4.880184 1.404411 2.497364 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701620 3.809251 5.599701 2.949532 5.052507 16 C 1.736779 4.211308 7.169750 2.945723 4.263206 17 C 1.719412 6.317024 9.540369 5.003184 5.931289 18 C 2.541085 6.331335 8.806093 4.104950 5.332732 19 C 8.190890 11.560392 12.310127 8.009563 9.135747 20 C 3.986165 7.617637 9.514758 4.782758 6.031345 21 C 4.702628 8.695764 10.862734 6.098528 7.015223 22 C 6.074934 9.921731 11.666169 6.984922 7.919280 23 C 6.761096 10.196342 11.260778 6.791581 7.966003 24 C 6.291548 9.298329 9.966218 5.639255 7.112457 25 C 4.977207 7.980665 9.022025 4.504077 6.096197 26 C 5.266806 2.371879 3.619182 2.355671 3.026421 27 C 6.425762 3.620458 2.345400 2.647563 3.662679 28 C 7.587082 4.073153 1.343353 4.030718 4.681030 29 C 7.825933 3.614677 2.347564 4.941176 5.159379 30 C 6.909564 2.344417 3.603893 4.791504 4.726960 31 C 5.596048 1.358424 4.058273 3.678795 3.697548 32 H 7.992284 6.954073 6.883949 4.778995 3.124255 33 H 6.832304 3.481878 4.982733 4.259355 2.135149 34 H 4.152552 4.778167 5.741804 0.975147 3.181415 35 H 2.840389 2.272334 6.215561 3.353163 4.125904 36 H 2.455739 7.228298 10.618627 6.066308 6.858896 37 H 4.426718 8.696519 11.380525 6.595555 7.263693 38 H 6.773529 10.779303 12.710983 8.004493 8.764679 39 H 7.115392 9.744799 9.815270 5.826368 7.440562 40 H 4.916539 7.368555 8.018357 3.656620 5.603489 41 H 6.572208 4.508162 2.587091 2.252230 3.767845 42 H 8.857836 4.504469 2.586076 5.983498 6.127145 43 H 7.341154 2.553453 4.504704 5.757969 5.456451 44 H 4.192045 2.293614 6.120142 3.357229 2.075655 45 H 3.519882 3.815271 6.768394 2.735858 2.038678 46 H 4.202089 4.644709 5.474524 2.605861 5.162415 47 H 3.441689 4.395130 6.574606 3.930899 5.958363 48 H 4.593704 3.481200 4.884394 3.352520 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405760 6.398017 0.000000 9 N 9.120944 11.183595 7.630402 0.000000 10 C 1.317228 1.358431 5.693047 9.864916 0.000000 11 C 2.201806 1.316914 5.647993 11.285089 2.085397 12 C 2.432743 3.601248 3.367182 10.032856 3.470694 13 C 3.305907 4.409361 2.975199 10.018137 4.293872 14 C 4.603985 5.896062 2.478615 10.050285 5.722239 15 C 5.734263 6.926684 3.180210 10.370851 6.775102 16 C 4.694266 6.421755 1.299494 8.886875 5.964206 17 C 6.013418 8.036879 2.302590 7.750879 7.326226 18 C 5.212046 7.342987 1.381418 6.859046 6.510136 19 C 8.191180 10.315412 6.490324 1.156906 9.021761 20 C 5.585372 7.821853 2.466975 5.385415 6.794272 21 C 6.483478 8.736086 3.729490 4.826090 7.647370 22 C 7.202665 9.446443 4.874348 3.504855 8.253478 23 C 7.133377 9.328685 5.087712 2.591600 8.087225 24 C 6.322756 8.473459 4.253274 3.507912 7.278977 25 C 5.496930 7.681092 2.874712 4.829508 6.591696 26 C 4.055353 4.388751 4.436093 11.362544 4.686234 27 C 4.435916 4.483465 5.202354 11.549757 4.812320 28 C 5.526282 5.073469 6.548391 12.868145 5.673281 29 C 6.217050 5.551856 7.214575 13.945318 6.355006 30 C 5.952547 5.471631 6.687910 13.800509 6.259755 31 C 4.938832 4.910874 5.360953 12.572988 5.474836 32 H 2.097375 2.149941 6.306071 9.547478 1.080732 33 H 3.230636 2.143582 6.153158 12.238727 3.144724 34 H 3.183379 4.948443 1.961201 8.168750 4.305852 35 H 5.087974 6.147961 3.317773 10.941569 6.150214 36 H 6.884285 8.930844 3.344343 7.699992 8.181708 37 H 6.847187 9.059578 4.065119 5.629829 8.038635 38 H 8.028135 10.253030 5.831570 3.483623 9.046559 39 H 6.587952 8.618430 4.893812 3.489406 7.420708 40 H 5.097211 7.171794 2.528034 5.643668 6.169182 41 H 4.220463 4.524291 4.955780 10.755292 4.599028 42 H 7.165162 6.279517 8.287542 14.949238 7.182967 43 H 6.744892 6.151146 7.440584 14.702870 7.030072 44 H 3.259607 3.965355 4.086845 10.966448 4.120349 45 H 2.507169 4.178441 2.754718 9.210424 3.736046 46 H 5.621556 6.933412 3.006145 9.654341 6.640445 47 H 6.627316 7.918422 3.469821 10.538769 7.732034 48 H 6.095218 6.952797 4.188050 11.338042 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975745 2.527324 1.506669 2.481832 17 C 7.229038 4.805520 4.827547 3.916472 4.667645 18 C 6.667984 4.391126 4.281426 3.673976 4.351634 19 C 10.330456 8.961167 8.939240 8.924431 9.274610 20 C 7.366238 5.365351 5.294166 4.938757 5.488073 21 C 8.345212 6.398590 6.530834 6.145091 6.774873 22 C 9.214923 7.475290 7.596899 7.342411 7.890602 23 C 9.213356 7.668131 7.634500 7.542100 7.939744 24 C 8.334218 6.830302 6.609502 6.601389 6.880598 25 C 7.367877 5.636541 5.356540 5.241277 5.570713 26 C 3.313422 2.514659 1.525440 2.537089 3.000440 27 C 3.711268 3.579588 2.535115 3.621904 3.666176 28 C 4.379450 4.715227 3.805638 4.765442 4.658597 29 C 4.705263 5.072307 4.346935 5.118572 5.099415 30 C 4.392306 4.384549 3.843940 4.416956 4.642284 31 C 3.702387 3.103891 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220771 6.623064 7.623288 33 H 1.080487 2.867040 3.580534 4.883180 5.917516 34 H 4.326808 2.644618 1.931329 2.507983 3.107122 35 H 4.933357 2.744575 2.164613 1.092171 2.154604 36 H 8.153290 5.766502 5.886869 4.952379 5.664547 37 H 8.588716 6.547016 6.816551 6.306908 7.048966 38 H 10.049040 8.333763 8.556340 8.272495 8.869295 39 H 8.581082 7.288538 6.952860 7.078238 7.222992 40 H 6.822713 5.152561 4.643054 4.617553 4.797666 41 H 3.979947 3.821845 2.729825 3.865831 3.819175 42 H 5.535996 6.119008 5.429691 6.169035 6.063392 43 H 5.047556 5.061103 4.689136 5.087621 5.353321 44 H 2.737436 1.090178 2.183709 2.824583 4.234389 45 H 3.301972 1.089541 2.177438 2.730620 4.176339 46 H 6.050619 4.215426 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173208 1.092111 48 H 5.885032 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718350 3.028920 2.501465 3.717648 1.398531 22 C 5.973394 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753228 2.486497 3.719713 1.397670 26 C 3.869846 6.254712 5.768851 10.311377 6.779077 27 C 4.880528 7.249789 6.575020 10.562587 7.396991 28 C 6.130257 8.536178 7.923465 11.900641 8.774652 29 C 6.575740 8.987574 8.560701 12.938538 9.562232 30 C 5.867740 8.211909 7.964557 12.743807 9.100190 31 C 4.528022 6.853835 6.612099 11.496472 7.769605 32 H 6.742753 7.914498 7.011090 8.798080 7.081391 33 H 5.746392 7.658091 7.228180 11.255259 8.074445 34 H 2.474106 4.225375 3.211213 7.113461 3.810177 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821508 2.743976 2.723855 4.582882 2.157279 38 H 6.860836 5.069337 4.645772 2.670527 3.401931 39 H 6.182213 5.870259 4.631731 2.672863 3.401049 40 H 3.778540 4.019622 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811076 6.943511 42 H 7.639393 10.053119 9.636627 13.957827 10.632569 43 H 6.506233 8.763127 8.656877 13.628129 9.867356 44 H 3.400086 5.170471 5.022246 9.879288 6.135979 45 H 2.558892 3.943982 3.543069 8.124847 4.482529 46 H 2.770012 4.799536 4.202646 8.595166 5.103885 47 H 2.686100 4.466782 4.388920 9.434096 5.580483 48 H 3.436651 5.700042 5.408252 10.257265 6.537449 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042196 9.084499 9.045279 7.945169 6.735466 27 C 8.719934 9.630802 9.394173 8.181378 7.095187 28 C 10.100123 11.012924 10.754779 9.521506 8.457563 29 C 10.849756 11.861606 11.730238 10.552609 9.408162 30 C 10.321275 11.431537 11.461751 10.378827 9.147429 31 C 8.966267 10.098750 10.187343 9.154932 7.893498 32 H 7.840315 8.276774 8.007447 7.256891 6.763233 33 H 9.082922 10.036290 10.088866 9.190168 8.144420 34 H 5.130289 6.017336 5.859942 4.746431 3.564686 35 H 6.797621 8.066600 8.396718 7.543979 6.170922 36 H 2.929306 4.245969 5.259987 5.268297 4.272713 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285352 9.081954 8.713662 7.448283 6.462986 42 H 11.926873 12.928194 12.768837 11.570986 10.447669 43 H 11.040681 12.203096 12.317364 11.281479 10.017623 44 H 7.090734 8.244598 8.557828 7.787029 6.556643 45 H 5.413412 6.511696 6.812638 6.099635 4.913834 46 H 6.457844 7.445116 7.323675 6.167799 4.937666 47 H 6.776722 7.932030 8.084709 7.119842 5.808008 48 H 7.837834 8.941696 8.944272 7.835628 6.553113 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660982 5.655548 6.493296 7.263077 7.268243 33 H 3.139867 3.619053 4.026065 4.049337 3.616193 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985818 5.040570 4.088537 36 H 7.308528 8.324964 9.605879 10.026603 9.206683 37 H 8.337286 9.154996 10.520303 11.155507 10.503032 38 H 10.059578 10.651285 12.034959 12.853455 12.377001 39 H 8.172558 8.225645 9.514315 10.638482 10.605592 40 H 5.921346 6.165173 7.505930 8.506532 8.338114 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899076 4.952537 4.021219 45 H 3.460110 4.490120 5.708639 6.124917 5.416834 46 H 3.319202 3.651101 4.734078 5.440774 5.224093 47 H 4.011040 4.727885 5.640799 5.965559 5.414586 48 H 2.674018 3.196307 3.933212 4.245559 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516397 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934853 4.911502 0.000000 35 H 2.822061 7.124884 4.814849 3.506072 0.000000 36 H 7.851675 8.718837 8.589406 5.264571 5.207349 37 H 9.126913 8.298035 9.263243 5.657334 6.806058 38 H 11.029187 9.025770 10.875289 7.038955 8.934046 39 H 9.456496 7.310731 9.459457 5.028734 8.083665 40 H 7.142040 6.411423 7.557708 2.781574 5.630646 41 H 3.363022 5.301003 4.159837 3.175947 4.518453 42 H 3.383933 8.049202 4.813681 6.931871 6.047472 43 H 2.131760 8.058601 4.140114 6.556103 4.556138 44 H 2.785538 5.155753 2.705625 3.635896 2.578559 45 H 4.092607 4.583712 3.796956 2.550769 3.021594 46 H 4.245165 7.382244 6.227245 2.679914 3.059485 47 H 4.435595 8.574529 6.848999 3.916089 2.519365 48 H 3.077754 7.890655 5.746821 3.777899 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318216 0.000000 38 H 4.710398 2.458443 0.000000 39 H 6.280024 4.949500 4.293819 0.000000 40 H 4.740668 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831829 10.124646 7.389858 5.487374 42 H 11.088049 12.237926 13.925116 11.616273 9.525950 43 H 9.708401 11.138163 13.116476 11.561509 9.251090 44 H 6.066327 7.098730 9.049565 8.302141 6.116788 45 H 4.852517 5.510556 7.327814 6.672164 4.604528 46 H 5.807943 6.890397 8.470669 6.393391 4.055669 47 H 5.354486 6.961454 8.862519 7.537768 5.147877 48 H 6.693423 8.112303 9.930213 8.103184 5.716259 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951106 4.496247 0.000000 45 H 4.572983 7.182440 6.060079 1.771719 0.000000 46 H 3.492029 6.395898 6.057936 4.764045 4.401444 47 H 4.896172 6.880266 5.993625 4.925799 4.822362 48 H 3.557671 5.141866 4.557522 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209960093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000011 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1112 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2687 20. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 3 cycles NFock= 3 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 -0.000000119 -0.000000586 -0.000000587 2 9 0.000000052 -0.000000071 -0.000000098 3 9 0.000000674 0.000000852 0.000000424 4 8 0.000000067 0.000000253 0.000000101 5 7 -0.000000237 -0.000000089 0.000000426 6 7 -0.000000615 0.000000331 0.000000374 7 7 -0.000000372 0.000000467 0.000000790 8 7 0.000000004 -0.000000243 -0.000000183 9 7 -0.000000383 -0.000000158 0.000000092 10 6 -0.000000436 0.000000331 0.000000736 11 6 -0.000000395 0.000000355 0.000000613 12 6 -0.000000172 0.000000064 0.000000186 13 6 0.000000199 0.000000041 -0.000000036 14 6 0.000000120 -0.000000157 -0.000000312 15 6 0.000000585 -0.000000054 -0.000000408 16 6 0.000000102 -0.000000291 -0.000000286 17 6 -0.000000228 -0.000000637 -0.000000456 18 6 -0.000000076 -0.000000351 -0.000000517 19 6 -0.000000289 -0.000000217 0.000000067 20 6 -0.000000185 -0.000000374 -0.000000182 21 6 -0.000000393 -0.000000507 -0.000000294 22 6 -0.000000427 -0.000000479 -0.000000171 23 6 -0.000000322 -0.000000236 -0.000000079 24 6 -0.000000045 -0.000000105 -0.000000006 25 6 -0.000000109 -0.000000103 -0.000000133 26 6 0.000000238 0.000000222 0.000000056 27 6 0.000000343 0.000000510 0.000000225 28 6 0.000000628 0.000000589 0.000000208 29 6 0.000000508 0.000000519 0.000000241 30 6 0.000000346 0.000000301 0.000000048 31 6 0.000000305 0.000000113 0.000000022 32 1 -0.000000579 0.000000455 0.000000876 33 1 -0.000000312 0.000000260 0.000000455 34 1 0.000000086 0.000000100 0.000000054 35 1 0.000000154 -0.000000244 -0.000000354 36 1 -0.000000311 -0.000000793 -0.000000600 37 1 -0.000000511 -0.000000681 -0.000000405 38 1 -0.000000575 -0.000000611 -0.000000236 39 1 0.000000019 0.000000098 0.000000096 40 1 0.000000091 0.000000017 -0.000000073 41 1 0.000000447 0.000000527 0.000000258 42 1 0.000000646 0.000000650 0.000000227 43 1 0.000000348 0.000000222 -0.000000007 44 1 -0.000000258 -0.000000113 0.000000048 45 1 -0.000000325 -0.000000146 0.000000049 46 1 0.000000542 0.000000071 -0.000000328 47 1 0.000000548 -0.000000186 -0.000000585 48 1 0.000000619 0.000000085 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000876 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000026 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 97 DE= 1.46D-11 DEPred=-2.75D-12 R=-5.29D+00 Trust test=-5.29D+00 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00280 0.00321 0.00405 0.00794 Eigenvalues --- 0.01013 0.01205 0.01434 0.01644 0.01699 Eigenvalues --- 0.01827 0.01952 0.02010 0.02124 0.02131 Eigenvalues --- 0.02177 0.02182 0.02213 0.02226 0.02233 Eigenvalues --- 0.02238 0.02248 0.02251 0.02264 0.02275 Eigenvalues --- 0.02284 0.02296 0.02304 0.02336 0.02374 Eigenvalues --- 0.02513 0.02618 0.02764 0.03281 0.03542 Eigenvalues --- 0.04358 0.04795 0.04987 0.05131 0.05491 Eigenvalues --- 0.05597 0.05705 0.05994 0.06557 0.06905 Eigenvalues --- 0.07375 0.08242 0.09186 0.09522 0.12770 Eigenvalues --- 0.15563 0.15865 0.15931 0.15998 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16020 Eigenvalues --- 0.16037 0.16076 0.16938 0.17357 0.17702 Eigenvalues --- 0.19209 0.19780 0.21319 0.22035 0.22296 Eigenvalues --- 0.22852 0.23054 0.23453 0.23631 0.23728 Eigenvalues --- 0.24100 0.24671 0.24952 0.25005 0.25083 Eigenvalues --- 0.25178 0.25622 0.25875 0.26281 0.27146 Eigenvalues --- 0.28194 0.28982 0.29512 0.30472 0.31192 Eigenvalues --- 0.32787 0.33913 0.34317 0.34603 0.34730 Eigenvalues --- 0.34846 0.34994 0.35065 0.35135 0.35481 Eigenvalues --- 0.35533 0.35570 0.35596 0.35660 0.35688 Eigenvalues --- 0.35933 0.35979 0.36107 0.36295 0.37965 Eigenvalues --- 0.39436 0.39996 0.40720 0.42658 0.42854 Eigenvalues --- 0.43445 0.44238 0.46100 0.46214 0.46967 Eigenvalues --- 0.47203 0.47292 0.47594 0.47972 0.48264 Eigenvalues --- 0.48519 0.49220 0.50256 0.51973 0.52468 Eigenvalues --- 0.53133 0.53967 0.55641 0.59779 0.63354 Eigenvalues --- 0.66726 1.10286 1.31198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.46425879D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.31511023D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 -0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A26 1.92729 -0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 0.00000 0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 -0.00000 -0.00000 2.09373 A58 2.09652 0.00000 0.00000 -0.00000 -0.00000 2.09652 A59 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A60 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A61 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08219 -0.00000 0.00000 -0.00000 -0.00000 2.08219 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.10458 0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A70 2.08900 -0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A72 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A73 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A74 2.13868 -0.00000 0.00000 -0.00000 -0.00000 2.13868 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A77 2.12373 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.382981D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972946 7.928203 6.664833 2 9 0 -2.016160 10.804514 2.820272 3 9 0 2.344732 9.414237 -0.075979 4 8 0 1.087824 8.427465 4.442849 5 7 0 1.127865 11.183915 5.098875 6 7 0 2.113233 10.903744 5.981232 7 7 0 2.743706 12.571476 4.596204 8 7 0 -0.486054 7.382797 6.488522 9 7 0 3.760040 4.253325 12.002154 10 6 0 3.054928 11.759017 5.639461 11 6 0 1.526708 12.177240 4.283544 12 6 0 -0.105712 10.428688 5.104397 13 6 0 -0.056826 9.192873 4.166628 14 6 0 -1.345886 8.330520 4.365779 15 6 0 -1.351017 7.105468 3.440791 16 6 0 -1.469452 7.876116 5.796967 17 6 0 -2.189797 7.236962 8.030571 18 6 0 -0.870082 7.019975 7.764923 19 6 0 2.981402 4.724912 11.288180 20 6 0 0.124259 6.439271 8.684711 21 6 0 -0.111578 6.383550 10.062087 22 6 0 0.818886 5.820946 10.917632 23 6 0 2.013442 5.307994 10.404199 24 6 0 2.263994 5.367318 9.031243 25 6 0 1.324885 5.929105 8.183002 26 6 0 0.055932 9.654896 2.717218 27 6 0 1.166443 9.314379 1.949499 28 6 0 1.262913 9.758384 0.642232 29 6 0 0.289383 10.541640 0.048764 30 6 0 -0.823597 10.889377 0.803622 31 6 0 -0.916902 10.443661 2.108420 32 1 0 3.998569 11.804283 6.164318 33 1 0 0.904302 12.576077 3.495514 34 1 0 0.953506 8.014716 5.316065 35 1 0 -2.208348 8.957928 4.130497 36 1 0 -2.739660 7.013063 8.931714 37 1 0 -1.023493 6.799318 10.475487 38 1 0 0.630551 5.783556 11.984232 39 1 0 3.191717 4.971153 8.635006 40 1 0 1.514453 5.971037 7.117710 41 1 0 1.950168 8.707154 2.381131 42 1 0 0.405460 10.868387 -0.977348 43 1 0 -1.620076 11.499990 0.395494 44 1 0 -0.926497 11.086837 4.818669 45 1 0 -0.258429 10.105041 6.133489 46 1 0 -0.459438 6.501161 3.614689 47 1 0 -2.233426 6.489519 3.626983 48 1 0 -1.363287 7.411822 2.393479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895840 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655785 4.232946 4.793052 0.000000 5 N 5.465212 3.901393 5.602824 2.833724 0.000000 6 N 5.932148 5.201289 6.241957 3.090314 1.352036 7 N 7.649793 5.378886 5.653020 4.465231 2.188366 8 N 2.552095 5.244562 7.431876 2.784457 4.357103 9 N 9.344775 12.672392 13.210580 9.039208 10.129990 10 C 7.215386 5.880037 6.218410 4.049768 2.082438 11 C 6.631119 4.071542 5.225782 3.778731 1.345561 12 C 4.111985 3.001381 5.819802 2.422203 1.446413 13 C 4.042794 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875741 2.436859 3.846912 15 C 3.701621 3.809251 5.599701 2.949532 5.052507 16 C 1.736779 4.211308 7.169750 2.945723 4.263205 17 C 1.719412 6.317023 9.540369 5.003183 5.931286 18 C 2.541085 6.331334 8.806093 4.104949 5.332729 19 C 8.190889 11.560391 12.310128 8.009563 9.135744 20 C 3.986164 7.617636 9.514758 4.782757 6.031342 21 C 4.702628 8.695759 10.862730 6.098524 7.015212 22 C 6.074934 9.921727 11.666167 6.984919 7.919270 23 C 6.761096 10.196341 11.260778 6.791581 7.966001 24 C 6.291547 9.298332 9.966222 5.639259 7.112462 25 C 4.977206 7.980668 9.022029 4.504081 6.096203 26 C 5.266805 2.371879 3.619181 2.355671 3.026422 27 C 6.425761 3.620458 2.345400 2.647563 3.662679 28 C 7.587081 4.073153 1.343353 4.030718 4.681030 29 C 7.825933 3.614677 2.347564 4.941176 5.159379 30 C 6.909563 2.344417 3.603893 4.791504 4.726960 31 C 5.596048 1.358424 4.058273 3.678794 3.697549 32 H 7.992280 6.954075 6.883952 4.778995 3.124255 33 H 6.832304 3.481880 4.982734 4.259355 2.135149 34 H 4.152552 4.778166 5.741805 0.975147 3.181415 35 H 2.840389 2.272334 6.215561 3.353163 4.125904 36 H 2.455739 7.228297 10.618627 6.066307 6.858893 37 H 4.426718 8.696510 11.380518 6.595548 7.263676 38 H 6.773530 10.779297 12.710978 8.004487 8.764664 39 H 7.115392 9.744804 9.815276 5.826375 7.440573 40 H 4.916538 7.368561 8.018364 3.656629 5.603503 41 H 6.572208 4.508162 2.587091 2.252230 3.767845 42 H 8.857835 4.504470 2.586076 5.983498 6.127145 43 H 7.341154 2.553453 4.504704 5.757969 5.456452 44 H 4.192045 2.293613 6.120140 3.357229 2.075655 45 H 3.519880 3.815270 6.768394 2.735859 2.038678 46 H 4.202089 4.644710 5.474525 2.605862 5.162415 47 H 3.441691 4.395129 6.574605 3.930899 5.958363 48 H 4.593704 3.481200 4.884393 3.352520 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405757 6.398016 0.000000 9 N 9.120940 11.183589 7.630403 0.000000 10 C 1.317228 1.358431 5.693045 9.864911 0.000000 11 C 2.201806 1.316914 5.647992 11.285085 2.085397 12 C 2.432742 3.601248 3.367181 10.032856 3.470694 13 C 3.305907 4.409362 2.975198 10.018137 4.293873 14 C 4.603985 5.896064 2.478615 10.050285 5.722239 15 C 5.734262 6.926686 3.180210 10.370852 6.775103 16 C 4.694264 6.421755 1.299494 8.886875 5.964205 17 C 6.013414 8.036875 2.302590 7.750879 7.326222 18 C 5.212042 7.342984 1.381418 6.859046 6.510132 19 C 8.191176 10.315407 6.490325 1.156906 9.021755 20 C 5.585367 7.821849 2.466975 5.385415 6.794267 21 C 6.483465 8.736072 3.729489 4.826090 7.647355 22 C 7.202653 9.446430 4.874347 3.504855 8.253464 23 C 7.133373 9.328680 5.087712 2.591600 8.087220 24 C 6.322761 8.473464 4.253275 3.507912 7.278982 25 C 5.496937 7.681098 2.874714 4.829508 6.591701 26 C 4.055354 4.388753 4.436092 11.362544 4.686236 27 C 4.435917 4.483468 5.202354 11.549757 4.812322 28 C 5.526284 5.073473 6.548390 12.868145 5.673284 29 C 6.217052 5.551860 7.214574 13.945319 6.355010 30 C 5.952548 5.471635 6.687910 13.800509 6.259758 31 C 4.938833 4.910878 5.360953 12.572988 5.474838 32 H 2.097375 2.149941 6.306068 9.547471 1.080732 33 H 3.230636 2.143583 6.153157 12.238724 3.144724 34 H 3.183378 4.948442 1.961201 8.168750 4.305851 35 H 5.087974 6.147963 3.317773 10.941569 6.150215 36 H 6.884280 8.930841 3.344343 7.699990 8.181703 37 H 6.847167 9.059557 4.065117 5.629830 8.038612 38 H 8.028118 10.253011 5.831569 3.483623 9.046539 39 H 6.587964 8.618442 4.893814 3.489406 7.420721 40 H 5.097226 7.171810 2.528037 5.643668 6.169198 41 H 4.220465 4.524294 4.955780 10.755292 4.599030 42 H 7.165164 6.279521 8.287542 14.949238 7.182970 43 H 6.744893 6.151149 7.440583 14.702869 7.030075 44 H 3.259607 3.965355 4.086846 10.966447 4.120349 45 H 2.507168 4.178440 2.754718 9.210424 3.736046 46 H 5.621556 6.933414 3.006145 9.654342 6.640446 47 H 6.627315 7.918423 3.469822 10.538771 7.732035 48 H 6.095218 6.952799 4.188049 11.338043 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380487 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891893 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975745 2.527324 1.506669 2.481832 17 C 7.229036 4.805519 4.827547 3.916472 4.667646 18 C 6.667982 4.391125 4.281425 3.673975 4.351634 19 C 10.330453 8.961166 8.939240 8.924431 9.274611 20 C 7.366235 5.365350 5.294165 4.938757 5.488073 21 C 8.345201 6.398583 6.530829 6.145090 6.774875 22 C 9.214912 7.475283 7.596895 7.342410 7.890604 23 C 9.213353 7.668130 7.634500 7.542100 7.939745 24 C 8.334223 6.830307 6.609505 6.601391 6.880598 25 C 7.367883 5.636547 5.356544 5.241279 5.570713 26 C 3.313424 2.514659 1.525440 2.537089 3.000440 27 C 3.711271 3.579587 2.535115 3.621904 3.666176 28 C 4.379453 4.715227 3.805638 4.765442 4.658597 29 C 4.705266 5.072306 4.346934 5.118572 5.099415 30 C 4.392310 4.384549 3.843940 4.416956 4.642284 31 C 3.702390 3.103890 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220772 6.623064 7.623289 33 H 1.080487 2.867040 3.580535 4.883182 5.917518 34 H 4.326808 2.644619 1.931329 2.507983 3.107122 35 H 4.933359 2.744575 2.164613 1.092171 2.154604 36 H 8.153288 5.766501 5.886869 4.952380 5.664548 37 H 8.588698 6.547003 6.816543 6.306905 7.048968 38 H 10.049024 8.333754 8.556335 8.272494 8.869298 39 H 8.581094 7.288547 6.952866 7.078241 7.222991 40 H 6.822727 5.152574 4.643063 4.617556 4.797664 41 H 3.979949 3.821845 2.729825 3.865831 3.819175 42 H 5.535999 6.119008 5.429691 6.169034 6.063392 43 H 5.047559 5.061103 4.689136 5.087621 5.353321 44 H 2.737435 1.090178 2.183709 2.824584 4.234390 45 H 3.301972 1.089541 2.177438 2.730619 4.176338 46 H 6.050621 4.215427 2.777057 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885034 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198292 4.267479 1.434696 2.793822 24 C 5.540147 4.932866 3.762616 2.453798 2.418187 25 C 4.158405 3.753227 2.486497 3.719713 1.397670 26 C 3.869846 6.254712 5.768850 10.311377 6.779076 27 C 4.880528 7.249789 6.575019 10.562587 7.396990 28 C 6.130257 8.536178 7.923464 11.900641 8.774652 29 C 6.575740 8.987573 8.560700 12.938538 9.562232 30 C 5.867740 8.211908 7.964556 12.743807 9.100189 31 C 4.528021 6.853834 6.612098 11.496472 7.769605 32 H 6.742751 7.914493 7.011085 8.798073 7.081385 33 H 5.746393 7.658090 7.228179 11.255256 8.074442 34 H 2.474106 4.225375 3.211212 7.113461 3.810177 35 H 2.119766 4.262939 4.330781 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821506 2.743977 2.723855 4.582883 2.157278 38 H 6.860835 5.069338 4.645773 2.670527 3.401931 39 H 6.182214 5.870257 4.631731 2.672863 3.401049 40 H 3.778541 4.019620 2.684243 4.593211 2.146479 41 H 4.904320 7.156601 6.307582 9.811076 6.943511 42 H 7.639393 10.053119 9.636627 13.957827 10.632569 43 H 6.506233 8.763127 8.656876 13.628129 9.867355 44 H 3.400087 5.170471 5.022246 9.879288 6.135979 45 H 2.558892 3.943980 3.543068 8.124847 4.482528 46 H 2.770012 4.799537 4.202646 8.595167 5.103886 47 H 2.686101 4.466784 4.388921 9.434098 5.580485 48 H 3.436651 5.700043 5.408253 10.257266 6.537449 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042192 9.084495 9.045279 7.945173 6.735469 27 C 8.719930 9.630798 9.394173 8.181382 7.095191 28 C 10.100119 11.012921 10.754779 9.521509 8.457567 29 C 10.849752 11.861603 11.730238 10.552613 9.408165 30 C 10.321271 11.431533 11.461750 10.378830 9.147433 31 C 8.966263 10.098746 10.187342 9.154935 7.893502 32 H 7.840298 8.276757 8.007440 7.256896 6.763239 33 H 9.082912 10.036281 10.088863 9.190172 8.144426 34 H 5.130285 6.017333 5.859941 4.746434 3.564691 35 H 6.797619 8.066598 8.396718 7.543980 6.170924 36 H 2.929307 4.245970 5.259985 5.268295 4.272711 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285349 9.081951 8.713662 7.448287 6.462990 42 H 11.926869 12.928191 12.768837 11.570990 10.447672 43 H 11.040677 12.203093 12.317364 11.281482 10.017626 44 H 7.090728 8.244593 8.557827 7.787034 6.556649 45 H 5.413404 6.511690 6.812638 6.099641 4.913841 46 H 6.457846 7.445118 7.323676 6.167798 4.937665 47 H 6.776727 7.932034 8.084711 7.119842 5.808007 48 H 7.837835 8.941697 8.944273 7.835628 6.553112 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660985 5.655551 6.493300 7.263080 7.268246 33 H 3.139869 3.619054 4.026067 4.049340 3.616196 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985818 5.040570 4.088536 36 H 7.308528 8.324964 9.605879 10.026603 9.206683 37 H 8.337279 9.154989 10.520297 11.155500 10.503025 38 H 10.059572 10.651279 12.034954 12.853449 12.376995 39 H 8.172564 8.225652 9.514321 10.638488 10.605598 40 H 5.921353 6.165181 7.505937 8.506539 8.338121 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899075 4.952535 4.021217 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319202 3.651102 4.734079 5.440775 5.224094 47 H 4.011040 4.727885 5.640798 5.965559 5.414586 48 H 2.674017 3.196307 3.933211 4.245558 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516399 0.000000 33 H 3.128580 4.158445 0.000000 34 H 4.437025 4.934852 4.911502 0.000000 35 H 2.822061 7.124885 4.814851 3.506072 0.000000 36 H 7.851675 8.718831 8.589404 5.264570 5.207349 37 H 9.126906 8.298010 9.263227 5.657327 6.806055 38 H 11.029182 9.025747 10.875276 7.038950 8.934044 39 H 9.456502 7.310744 9.459467 5.028740 8.083667 40 H 7.142047 6.411440 7.557721 2.781584 5.630649 41 H 3.363022 5.301005 4.159838 3.175948 4.518453 42 H 3.383933 8.049206 4.813683 6.931872 6.047472 43 H 2.131760 8.058604 4.140117 6.556103 4.556138 44 H 2.785537 5.155752 2.705625 3.635896 2.578560 45 H 4.092606 4.583712 3.796956 2.550770 3.021593 46 H 4.245165 7.382245 6.227247 2.679914 3.059485 47 H 4.435595 8.574529 6.849000 3.916089 2.519364 48 H 3.077753 7.890655 5.746823 3.777898 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318221 0.000000 38 H 4.710400 2.458444 0.000000 39 H 6.280021 4.949500 4.293819 0.000000 40 H 4.740665 4.289742 4.949694 2.472887 0.000000 41 H 8.232531 8.831823 10.124641 7.389865 5.487382 42 H 11.088048 12.237919 13.925111 11.616279 9.525957 43 H 9.708401 11.138155 13.116470 11.561515 9.251096 44 H 6.066328 7.098719 9.049556 8.302150 6.116799 45 H 4.852515 5.510542 7.327804 6.672174 4.604541 46 H 5.807944 6.890399 8.470671 6.393390 4.055666 47 H 5.354488 6.961459 8.862525 7.537765 5.147872 48 H 6.693424 8.112303 9.930215 8.103183 5.716257 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951105 4.496246 0.000000 45 H 4.572983 7.182440 6.060078 1.771719 0.000000 46 H 3.492029 6.395898 6.057937 4.764046 4.401444 47 H 4.896172 6.880266 5.993625 4.925800 4.822362 48 H 3.557670 5.141866 4.557522 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210152818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000008 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2124 324. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 2 cycles NFock= 2 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 -0.000000233 -0.000000551 -0.000000602 2 9 0.000000069 -0.000000071 -0.000000140 3 9 0.000000715 0.000000832 0.000000381 4 8 0.000000117 0.000000213 0.000000136 5 7 -0.000000183 0.000000155 0.000000569 6 7 -0.000000583 0.000000229 0.000000233 7 7 -0.000000295 0.000000563 0.000000708 8 7 -0.000000171 -0.000000217 -0.000000096 9 7 -0.000000427 -0.000000134 0.000000043 10 6 -0.000000524 0.000000282 0.000000889 11 6 -0.000000577 0.000000060 0.000000547 12 6 -0.000000126 0.000000099 0.000000190 13 6 0.000000132 0.000000107 -0.000000029 14 6 0.000000165 -0.000000139 -0.000000309 15 6 0.000000534 -0.000000045 -0.000000405 16 6 0.000000274 -0.000000361 -0.000000225 17 6 -0.000000134 -0.000000649 -0.000000444 18 6 0.000000049 -0.000000375 -0.000000585 19 6 -0.000000120 -0.000000323 0.000000232 20 6 -0.000000204 -0.000000358 -0.000000256 21 6 -0.000000410 -0.000000555 -0.000000361 22 6 -0.000000599 -0.000000476 -0.000000149 23 6 -0.000000344 -0.000000212 -0.000000149 24 6 -0.000000063 0.000000008 -0.000000172 25 6 -0.000000105 -0.000000041 -0.000000097 26 6 0.000000270 0.000000229 0.000000049 27 6 0.000000368 0.000000483 0.000000239 28 6 0.000000575 0.000000588 0.000000288 29 6 0.000000525 0.000000535 0.000000177 30 6 0.000000333 0.000000306 0.000000080 31 6 0.000000282 0.000000115 0.000000031 32 1 -0.000000543 0.000000472 0.000000875 33 1 -0.000000274 0.000000298 0.000000455 34 1 0.000000097 0.000000107 0.000000025 35 1 0.000000133 -0.000000232 -0.000000345 36 1 -0.000000339 -0.000000794 -0.000000590 37 1 -0.000000540 -0.000000748 -0.000000372 38 1 -0.000000609 -0.000000672 -0.000000201 39 1 0.000000076 0.000000137 0.000000105 40 1 0.000000137 0.000000055 -0.000000016 41 1 0.000000434 0.000000542 0.000000249 42 1 0.000000640 0.000000649 0.000000227 43 1 0.000000337 0.000000227 -0.000000009 44 1 -0.000000264 -0.000000144 0.000000068 45 1 -0.000000335 -0.000000139 0.000000024 46 1 0.000000554 0.000000077 -0.000000324 47 1 0.000000562 -0.000000189 -0.000000588 48 1 0.000000621 0.000000060 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000889 RMS 0.000000377 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 0.000000094 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 98 Trust test= 0.00D+00 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00068 0.00269 0.00330 0.00374 0.00793 Eigenvalues --- 0.01011 0.01209 0.01426 0.01647 0.01703 Eigenvalues --- 0.01827 0.01952 0.02011 0.02124 0.02132 Eigenvalues --- 0.02176 0.02181 0.02212 0.02227 0.02233 Eigenvalues --- 0.02238 0.02248 0.02250 0.02264 0.02274 Eigenvalues --- 0.02283 0.02296 0.02304 0.02333 0.02389 Eigenvalues --- 0.02514 0.02613 0.02769 0.03292 0.03542 Eigenvalues --- 0.04365 0.04792 0.05134 0.05238 0.05501 Eigenvalues --- 0.05620 0.05756 0.05989 0.06623 0.06946 Eigenvalues --- 0.07434 0.08246 0.09158 0.09536 0.12782 Eigenvalues --- 0.15657 0.15866 0.15929 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16006 0.16011 0.16024 Eigenvalues --- 0.16036 0.16084 0.16920 0.17575 0.17697 Eigenvalues --- 0.19204 0.19935 0.21326 0.22040 0.22286 Eigenvalues --- 0.22893 0.23032 0.23489 0.23624 0.23853 Eigenvalues --- 0.24171 0.24673 0.24960 0.25005 0.25114 Eigenvalues --- 0.25247 0.25594 0.25887 0.26574 0.27200 Eigenvalues --- 0.28430 0.29083 0.29515 0.30517 0.31201 Eigenvalues --- 0.32790 0.34090 0.34348 0.34602 0.34731 Eigenvalues --- 0.34903 0.35032 0.35078 0.35167 0.35483 Eigenvalues --- 0.35533 0.35571 0.35596 0.35659 0.35684 Eigenvalues --- 0.35936 0.35990 0.36108 0.36330 0.38063 Eigenvalues --- 0.39578 0.40079 0.40714 0.42633 0.42865 Eigenvalues --- 0.43454 0.44353 0.46102 0.46397 0.46992 Eigenvalues --- 0.47287 0.47350 0.47621 0.47997 0.48302 Eigenvalues --- 0.48528 0.49112 0.50430 0.52100 0.52438 Eigenvalues --- 0.53232 0.53966 0.55739 0.59760 0.63331 Eigenvalues --- 0.66748 1.17446 1.32402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.16423402D-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: 0.07492 0.92508 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 -0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 0.00000 2.64121 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61156 0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 -0.00000 0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 -0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 0.00000 -0.00000 2.26603 A6 1.78969 0.00000 -0.00000 0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 0.00000 0.00000 -0.00000 0.00000 1.96173 A9 2.00845 -0.00000 0.00000 -0.00000 0.00000 2.00845 A10 2.12399 0.00000 -0.00000 0.00000 0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 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 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.516159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972947 7.928203 6.664834 2 9 0 -2.016160 10.804515 2.820272 3 9 0 2.344731 9.414234 -0.075980 4 8 0 1.087823 8.427465 4.442849 5 7 0 1.127866 11.183915 5.098875 6 7 0 2.113235 10.903742 5.981232 7 7 0 2.743710 12.571472 4.596201 8 7 0 -0.486054 7.382799 6.488523 9 7 0 3.760042 4.253327 12.002154 10 6 0 3.054931 11.759014 5.639459 11 6 0 1.526711 12.177238 4.283543 12 6 0 -0.105711 10.428689 5.104397 13 6 0 -0.056826 9.192873 4.166628 14 6 0 -1.345887 8.330522 4.365780 15 6 0 -1.351019 7.105470 3.440792 16 6 0 -1.469453 7.876118 5.796968 17 6 0 -2.189798 7.236961 8.030571 18 6 0 -0.870083 7.019975 7.764923 19 6 0 2.981403 4.724914 11.288180 20 6 0 0.124259 6.439271 8.684711 21 6 0 -0.111583 6.383540 10.062086 22 6 0 0.818882 5.820937 10.917631 23 6 0 2.013443 5.307995 10.404199 24 6 0 2.263999 5.367330 9.031245 25 6 0 1.324889 5.929116 8.183003 26 6 0 0.055932 9.654896 2.717218 27 6 0 1.166443 9.314378 1.949499 28 6 0 1.262913 9.758382 0.642232 29 6 0 0.289382 10.541638 0.048763 30 6 0 -0.823596 10.889377 0.803621 31 6 0 -0.916902 10.443662 2.108420 32 1 0 3.998572 11.804279 6.164315 33 1 0 0.904306 12.576076 3.495512 34 1 0 0.953505 8.014716 5.316066 35 1 0 -2.208348 8.957931 4.130498 36 1 0 -2.739661 7.013062 8.931714 37 1 0 -1.023502 6.799299 10.475486 38 1 0 0.630543 5.783538 11.984230 39 1 0 3.191726 4.971173 8.635008 40 1 0 1.514461 5.971055 7.117712 41 1 0 1.950166 8.707152 2.381132 42 1 0 0.405460 10.868384 -0.977349 43 1 0 -1.620075 11.499990 0.395494 44 1 0 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6.317025 9.540368 5.003184 5.931288 18 C 2.541085 6.331335 8.806092 4.104949 5.332730 19 C 8.190890 11.560391 12.310126 8.009562 9.135743 20 C 3.986165 7.617637 9.514757 4.782757 6.031342 21 C 4.702628 8.695764 10.862733 6.098527 7.015219 22 C 6.074934 9.921730 11.666168 6.984921 7.919276 23 C 6.761097 10.196341 11.260777 6.791580 7.965999 24 C 6.291548 9.298329 9.966217 5.639255 7.112454 25 C 4.977207 7.980665 9.022024 4.504077 6.096194 26 C 5.266806 2.371879 3.619181 2.355671 3.026422 27 C 6.425762 3.620458 2.345400 2.647562 3.662680 28 C 7.587082 4.073153 1.343353 4.030718 4.681031 29 C 7.825933 3.614677 2.347564 4.941176 5.159380 30 C 6.909564 2.344417 3.603893 4.791504 4.726961 31 C 5.596049 1.358424 4.058273 3.678794 3.697549 32 H 7.992282 6.954075 6.883952 4.778994 3.124255 33 H 6.832306 3.481881 4.982732 4.259354 2.135149 34 H 4.152552 4.778167 5.741804 0.975147 3.181414 35 H 2.840389 2.272334 6.215561 3.353163 4.125904 36 H 2.455739 7.228298 10.618626 6.066307 6.858895 37 H 4.426718 8.696518 11.380523 6.595554 7.263690 38 H 6.773529 10.779303 12.710981 8.004491 8.764674 39 H 7.115393 9.744799 9.815269 5.826368 7.440559 40 H 4.916539 7.368555 8.018356 3.656619 5.603487 41 H 6.572208 4.508162 2.587091 2.252230 3.767845 42 H 8.857836 4.504470 2.586076 5.983498 6.127146 43 H 7.341155 2.553453 4.504704 5.757969 5.456453 44 H 4.192048 2.293614 6.120140 3.357229 2.075655 45 H 3.519882 3.815270 6.768394 2.735859 2.038678 46 H 4.202088 4.644709 5.474523 2.605862 5.162414 47 H 3.441689 4.395130 6.574605 3.930899 5.958363 48 H 4.593703 3.481199 4.884394 3.352521 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405757 6.398015 0.000000 9 N 9.120937 11.183586 7.630403 0.000000 10 C 1.317228 1.358431 5.693044 9.864907 0.000000 11 C 2.201806 1.316914 5.647992 11.285083 2.085397 12 C 2.432743 3.601248 3.367181 10.032855 3.470694 13 C 3.305907 4.409361 2.975198 10.018136 4.293872 14 C 4.603984 5.896063 2.478615 10.050285 5.722239 15 C 5.734262 6.926684 3.180211 10.370852 6.775102 16 C 4.694264 6.421755 1.299494 8.886875 5.964205 17 C 6.013415 8.036877 2.302590 7.750879 7.326223 18 C 5.212043 7.342984 1.381418 6.859047 6.510132 19 C 8.191174 10.315404 6.490325 1.156906 9.021752 20 C 5.585367 7.821849 2.466975 5.385415 6.794266 21 C 6.483472 8.736080 3.729490 4.826090 7.647363 22 C 7.202659 9.446437 4.874348 3.504855 8.253470 23 C 7.133371 9.328678 5.087712 2.591600 8.087218 24 C 6.322750 8.473453 4.253274 3.507912 7.278970 25 C 5.496926 7.681087 2.874713 4.829508 6.591690 26 C 4.055354 4.388752 4.436092 11.362544 4.686235 27 C 4.435917 4.483466 5.202354 11.549756 4.812321 28 C 5.526285 5.073471 6.548390 12.868144 5.673283 29 C 6.217053 5.551860 7.214574 13.945317 6.355010 30 C 5.952549 5.471634 6.687910 13.800508 6.259758 31 C 4.938834 4.910877 5.360953 12.572987 5.474838 32 H 2.097375 2.149941 6.306066 9.547467 1.080732 33 H 3.230636 2.143582 6.153157 12.238722 3.144724 34 H 3.183378 4.948441 1.961200 8.168749 4.305850 35 H 5.087974 6.147962 3.317773 10.941569 6.150214 36 H 6.884282 8.930843 3.344343 7.699991 8.181705 37 H 6.847181 9.059573 4.065119 5.629829 8.038628 38 H 8.028129 10.253023 5.831570 3.483623 9.046551 39 H 6.587947 8.618424 4.893813 3.489406 7.420701 40 H 5.097207 7.171790 2.528035 5.643668 6.169177 41 H 4.220465 4.524291 4.955779 10.755290 4.599028 42 H 7.165165 6.279521 8.287542 14.949237 7.182970 43 H 6.744894 6.151150 7.440583 14.702869 7.030075 44 H 3.259607 3.965355 4.086846 10.966447 4.120349 45 H 2.507168 4.178441 2.754718 9.210424 3.736046 46 H 5.621556 6.933412 3.006146 9.654343 6.640444 47 H 6.627315 7.918422 3.469821 10.538771 7.732034 48 H 6.095218 6.952798 4.188050 11.338043 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891892 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975746 2.527324 1.506669 2.481832 17 C 7.229038 4.805521 4.827547 3.916472 4.667645 18 C 6.667982 4.391126 4.281425 3.673975 4.351634 19 C 10.330451 8.961166 8.939239 8.924431 9.274612 20 C 7.366235 5.365350 5.294165 4.938757 5.488073 21 C 8.345209 6.398589 6.530833 6.145091 6.774874 22 C 9.214918 7.475288 7.596898 7.342411 7.890603 23 C 9.213351 7.668130 7.634500 7.542100 7.939745 24 C 8.334214 6.830301 6.609501 6.601390 6.880599 25 C 7.367873 5.636540 5.356540 5.241278 5.570714 26 C 3.313423 2.514659 1.525440 2.537089 3.000440 27 C 3.711269 3.579587 2.535115 3.621904 3.666176 28 C 4.379452 4.715227 3.805638 4.765442 4.658597 29 C 4.705266 5.072307 4.346934 5.118572 5.099415 30 C 4.392310 4.384549 3.843940 4.416956 4.642284 31 C 3.702390 3.103890 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220771 6.623063 7.623288 33 H 1.080487 2.867040 3.580535 4.883181 5.917517 34 H 4.326807 2.644618 1.931329 2.507983 3.107123 35 H 4.933359 2.744575 2.164613 1.092171 2.154604 36 H 8.153290 5.766503 5.886869 4.952379 5.664547 37 H 8.588712 6.547015 6.816549 6.306907 7.048966 38 H 10.049035 8.333762 8.556339 8.272495 8.869296 39 H 8.581078 7.288538 6.952860 7.078239 7.222994 40 H 6.822710 5.152562 4.643054 4.617554 4.797668 41 H 3.979947 3.821845 2.729824 3.865831 3.819175 42 H 5.535998 6.119008 5.429691 6.169034 6.063391 43 H 5.047559 5.061103 4.689136 5.087621 5.353321 44 H 2.737436 1.090178 2.183709 2.824584 4.234390 45 H 3.301972 1.089541 2.177438 2.730619 4.176338 46 H 6.050620 4.215426 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173208 1.092111 48 H 5.885033 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718350 3.028920 2.501465 3.717648 1.398531 22 C 5.973394 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753228 2.486497 3.719713 1.397670 26 C 3.869846 6.254712 5.768850 10.311376 6.779076 27 C 4.880528 7.249789 6.575019 10.562586 7.396990 28 C 6.130257 8.536178 7.923464 11.900640 8.774651 29 C 6.575740 8.987573 8.560701 12.938537 9.562232 30 C 5.867740 8.211909 7.964556 12.743806 9.100189 31 C 4.528022 6.853835 6.612099 11.496471 7.769605 32 H 6.742751 7.914494 7.011085 8.798070 7.081384 33 H 5.746393 7.658092 7.228179 11.255254 8.074443 34 H 2.474106 4.225375 3.211213 7.113460 3.810177 35 H 2.119766 4.262939 4.330781 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821508 2.743976 2.723855 4.582882 2.157279 38 H 6.860836 5.069337 4.645773 2.670527 3.401931 39 H 6.182213 5.870259 4.631731 2.672864 3.401049 40 H 3.778540 4.019622 2.684244 4.593211 2.146479 41 H 4.904320 7.156600 6.307582 9.811074 6.943510 42 H 7.639393 10.053119 9.636627 13.957826 10.632568 43 H 6.506233 8.763128 8.656877 13.628128 9.867355 44 H 3.400088 5.170473 5.022247 9.879288 6.135979 45 H 2.558892 3.943982 3.543069 8.124847 4.482529 46 H 2.770012 4.799536 4.202646 8.595168 5.103886 47 H 2.686100 4.466782 4.388920 9.434098 5.580484 48 H 3.436651 5.700042 5.408252 10.257267 6.537449 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042196 9.084498 9.045279 7.945169 6.735465 27 C 8.719933 9.630800 9.394172 8.181377 7.095187 28 C 10.100122 11.012923 10.754778 9.521505 8.457562 29 C 10.849755 11.861605 11.730237 10.552609 9.408161 30 C 10.321274 11.431536 11.461750 10.378826 9.147429 31 C 8.966266 10.098749 10.187342 9.154932 7.893498 32 H 7.840306 8.276764 8.007438 7.256882 6.763226 33 H 9.082919 10.036286 10.088862 9.190164 8.144418 34 H 5.130288 6.017335 5.859941 4.746430 3.564686 35 H 6.797620 8.066599 8.396718 7.543979 6.170922 36 H 2.929306 4.245969 5.259987 5.268297 4.272713 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285351 9.081953 8.713661 7.448282 6.462985 42 H 11.926872 12.928193 12.768836 11.570985 10.447668 43 H 11.040680 12.203096 12.317364 11.281478 10.017623 44 H 7.090735 8.244598 8.557828 7.787029 6.556644 45 H 5.413411 6.511695 6.812638 6.099636 4.913835 46 H 6.457845 7.445117 7.323676 6.167801 4.937667 47 H 6.776723 7.932031 8.084710 7.119844 5.808010 48 H 7.837834 8.941697 8.944274 7.835630 6.553114 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660984 5.655550 6.493300 7.263080 7.268246 33 H 3.139868 3.619053 4.026066 4.049339 3.616196 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033984 4.985818 5.040570 4.088537 36 H 7.308528 8.324964 9.605879 10.026603 9.206683 37 H 8.337285 9.154995 10.520302 11.155506 10.503031 38 H 10.059577 10.651283 12.034957 12.853454 12.377000 39 H 8.172558 8.225645 9.514314 10.638481 10.605592 40 H 5.921346 6.165172 7.505929 8.506532 8.338114 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899075 4.952535 4.021217 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319201 3.651101 4.734077 5.440773 5.224093 47 H 4.011040 4.727885 5.640798 5.965559 5.414586 48 H 2.674018 3.196307 3.933211 4.245558 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516399 0.000000 33 H 3.128580 4.158445 0.000000 34 H 4.437025 4.934850 4.911500 0.000000 35 H 2.822061 7.124884 4.814852 3.506072 0.000000 36 H 7.851675 8.718833 8.589407 5.264570 5.207349 37 H 9.126912 8.298027 9.263240 5.657333 6.806057 38 H 11.029186 9.025760 10.875286 7.038954 8.934045 39 H 9.456496 7.310722 9.459453 5.028734 8.083665 40 H 7.142040 6.411417 7.557706 2.781573 5.630646 41 H 3.363022 5.301004 4.159836 3.175947 4.518453 42 H 3.383933 8.049206 4.813683 6.931871 6.047473 43 H 2.131760 8.058604 4.140118 6.556103 4.556138 44 H 2.785537 5.155753 2.705625 3.635896 2.578560 45 H 4.092606 4.583712 3.796956 2.550770 3.021592 46 H 4.245164 7.382243 6.227245 2.679914 3.059485 47 H 4.435595 8.574528 6.849000 3.916089 2.519365 48 H 3.077753 7.890655 5.746822 3.777899 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318216 0.000000 38 H 4.710398 2.458443 0.000000 39 H 6.280024 4.949500 4.293819 0.000000 40 H 4.740668 4.289742 4.949693 2.472887 0.000000 41 H 8.232530 8.831828 10.124644 7.389857 5.487373 42 H 11.088049 12.237925 13.925115 11.616272 9.525950 43 H 9.708402 11.138162 13.116475 11.561509 9.251090 44 H 6.066330 7.098731 9.049565 8.302142 6.116789 45 H 4.852517 5.510555 7.327813 6.672165 4.604529 46 H 5.807943 6.890398 8.470670 6.393393 4.055671 47 H 5.354486 6.961454 8.862521 7.537770 5.147879 48 H 6.693423 8.112303 9.930214 8.103185 5.716260 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951105 4.496246 0.000000 45 H 4.572983 7.182440 6.060078 1.771719 0.000000 46 H 3.492028 6.395897 6.057935 4.764046 4.401444 47 H 4.896172 6.880266 5.993625 4.925800 4.822362 48 H 3.557671 5.141865 4.557521 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210647186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000006 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1001. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1285 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1001. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2791 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000015 -0.000000626 -0.000000552 2 9 0.000000061 -0.000000078 -0.000000108 3 9 0.000000673 0.000000852 0.000000425 4 8 0.000000108 0.000000230 0.000000087 5 7 -0.000000312 0.000000136 0.000000383 6 7 -0.000000368 0.000000091 0.000000536 7 7 -0.000000589 0.000000385 0.000000796 8 7 0.000000116 -0.000000252 -0.000000233 9 7 -0.000000350 -0.000000176 0.000000123 10 6 -0.000000519 0.000000440 0.000000704 11 6 -0.000000175 0.000000438 0.000000436 12 6 -0.000000309 -0.000000022 0.000000178 13 6 0.000000212 0.000000025 -0.000000020 14 6 0.000000162 -0.000000174 -0.000000264 15 6 0.000000560 -0.000000035 -0.000000402 16 6 -0.000000099 -0.000000181 -0.000000457 17 6 -0.000000229 -0.000000619 -0.000000490 18 6 -0.000000224 -0.000000420 -0.000000212 19 6 -0.000000392 -0.000000163 -0.000000030 20 6 -0.000000176 -0.000000362 -0.000000203 21 6 -0.000000391 -0.000000491 -0.000000294 22 6 -0.000000397 -0.000000489 -0.000000197 23 6 -0.000000284 -0.000000252 -0.000000057 24 6 -0.000000050 -0.000000104 0.000000041 25 6 -0.000000092 -0.000000130 -0.000000095 26 6 0.000000226 0.000000246 0.000000088 27 6 0.000000419 0.000000482 0.000000181 28 6 0.000000608 0.000000599 0.000000194 29 6 0.000000513 0.000000533 0.000000235 30 6 0.000000369 0.000000299 0.000000029 31 6 0.000000227 0.000000156 -0.000000008 32 1 -0.000000597 0.000000443 0.000000881 33 1 -0.000000292 0.000000231 0.000000502 34 1 0.000000083 0.000000103 0.000000066 35 1 0.000000157 -0.000000235 -0.000000351 36 1 -0.000000278 -0.000000789 -0.000000638 37 1 -0.000000510 -0.000000687 -0.000000399 38 1 -0.000000585 -0.000000607 -0.000000241 39 1 0.000000017 0.000000096 0.000000086 40 1 0.000000109 0.000000012 -0.000000114 41 1 0.000000446 0.000000525 0.000000263 42 1 0.000000640 0.000000645 0.000000243 43 1 0.000000351 0.000000216 -0.000000002 44 1 -0.000000270 -0.000000103 0.000000049 45 1 -0.000000321 -0.000000147 0.000000107 46 1 0.000000563 0.000000063 -0.000000324 47 1 0.000000553 -0.000000185 -0.000000584 48 1 0.000000621 0.000000081 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000881 RMS 0.000000368 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 0.000000025 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 99 DE= -3.87D-11 DEPred=-1.52D-11 R= 2.55D+00 Trust test= 2.55D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00283 0.00326 0.00407 0.00782 Eigenvalues --- 0.01013 0.01193 0.01399 0.01492 0.01648 Eigenvalues --- 0.01826 0.01952 0.02008 0.02123 0.02132 Eigenvalues --- 0.02177 0.02183 0.02214 0.02226 0.02233 Eigenvalues --- 0.02237 0.02248 0.02251 0.02264 0.02268 Eigenvalues --- 0.02281 0.02286 0.02302 0.02309 0.02355 Eigenvalues --- 0.02513 0.02582 0.02746 0.03287 0.03543 Eigenvalues --- 0.04221 0.04780 0.04987 0.05105 0.05437 Eigenvalues --- 0.05593 0.05703 0.05995 0.06557 0.06784 Eigenvalues --- 0.07357 0.08243 0.08994 0.09425 0.12665 Eigenvalues --- 0.15320 0.15797 0.15908 0.15982 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16014 Eigenvalues --- 0.16031 0.16064 0.16924 0.17075 0.17620 Eigenvalues --- 0.19010 0.19743 0.21321 0.21856 0.22043 Eigenvalues --- 0.22389 0.23049 0.23168 0.23590 0.23716 Eigenvalues --- 0.24036 0.24670 0.24920 0.24995 0.25050 Eigenvalues --- 0.25134 0.25303 0.25847 0.26159 0.26457 Eigenvalues --- 0.28140 0.28991 0.29520 0.30443 0.31191 Eigenvalues --- 0.32567 0.33563 0.34283 0.34509 0.34619 Eigenvalues --- 0.34734 0.34986 0.35018 0.35096 0.35476 Eigenvalues --- 0.35533 0.35563 0.35590 0.35655 0.35663 Eigenvalues --- 0.35892 0.35938 0.36109 0.36223 0.37468 Eigenvalues --- 0.39451 0.39954 0.40563 0.42487 0.42859 Eigenvalues --- 0.43439 0.44095 0.45379 0.46102 0.46992 Eigenvalues --- 0.47174 0.47288 0.47594 0.47929 0.48245 Eigenvalues --- 0.48424 0.48906 0.50133 0.51982 0.52333 Eigenvalues --- 0.53152 0.53970 0.55603 0.59670 0.63404 Eigenvalues --- 0.66088 1.16662 1.30984 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-5.86806459D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11685137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 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0.01198 D29 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13968 D30 0.89624 0.00000 0.00000 0.00000 0.00000 0.89624 D31 3.01447 0.00000 0.00000 0.00000 0.00000 3.01447 D32 -1.15066 0.00000 0.00000 0.00000 0.00000 -1.15066 D33 3.02707 0.00000 0.00000 0.00000 0.00000 3.02707 D34 -1.13788 -0.00000 0.00000 0.00000 0.00000 -1.13788 D35 0.98017 -0.00000 0.00000 0.00000 0.00000 0.98018 D36 -1.16550 0.00000 0.00000 0.00000 0.00000 -1.16550 D37 0.95273 0.00000 0.00000 0.00000 0.00000 0.95274 D38 3.07079 -0.00000 0.00000 0.00000 0.00000 3.07079 D39 -1.04190 -0.00000 0.00000 0.00000 0.00000 -1.04190 D40 1.08789 0.00000 0.00000 0.00000 0.00000 1.08789 D41 -3.13039 -0.00000 0.00000 0.00000 0.00000 -3.13039 D42 3.12659 -0.00000 0.00000 0.00000 0.00000 3.12659 D43 -1.02681 0.00000 0.00000 0.00000 0.00000 -1.02681 D44 1.03810 -0.00000 0.00000 0.00000 0.00000 1.03810 D45 1.01736 0.00000 0.00000 0.00000 0.00000 1.01736 D46 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13603 D47 -1.07113 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01280 D103 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 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 0.000009 0.000004 NO Predicted change in Energy=-1.657109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972945 7.928205 6.664834 2 9 0 -2.016160 10.804512 2.820272 3 9 0 2.344734 9.414239 -0.075979 4 8 0 1.087825 8.427466 4.442849 5 7 0 1.127864 11.183917 5.098873 6 7 0 2.113235 10.903747 5.981228 7 7 0 2.743701 12.571483 4.596201 8 7 0 -0.486053 7.382796 6.488523 9 7 0 3.760037 4.253319 12.002154 10 6 0 3.054927 11.759024 5.639456 11 6 0 1.526703 12.177243 4.283542 12 6 0 -0.105712 10.428688 5.104398 13 6 0 -0.056825 9.192873 4.166628 14 6 0 -1.345885 8.330520 4.365779 15 6 0 -1.351014 7.105467 3.440792 16 6 0 -1.469451 7.876116 5.796968 17 6 0 -2.189796 7.236964 8.030572 18 6 0 -0.870082 7.019975 7.764923 19 6 0 2.981399 4.724907 11.288180 20 6 0 0.124259 6.439270 8.684711 21 6 0 -0.111576 6.383553 10.062088 22 6 0 0.818887 5.820948 10.917633 23 6 0 2.013441 5.307990 10.404199 24 6 0 2.263990 5.367310 9.031243 25 6 0 1.324882 5.929098 8.183002 26 6 0 0.055933 9.654896 2.717219 27 6 0 1.166445 9.314380 1.949500 28 6 0 1.262915 9.758385 0.642232 29 6 0 0.289384 10.541640 0.048764 30 6 0 -0.823596 10.889377 0.803622 31 6 0 -0.916902 10.443661 2.108421 32 1 0 3.998568 11.804292 6.164312 33 1 0 0.904295 12.576079 3.495513 34 1 0 0.953507 8.014715 5.316066 35 1 0 -2.208346 8.957927 4.130496 36 1 0 -2.739659 7.013065 8.931716 37 1 0 -1.023489 6.799325 10.475489 38 1 0 0.630554 5.783561 11.984233 39 1 0 3.191712 4.971141 8.635006 40 1 0 1.514448 5.971027 7.117709 41 1 0 1.950169 8.707155 2.381132 42 1 0 0.405461 10.868387 -0.977347 43 1 0 -1.620076 11.499990 0.395494 44 1 0 -0.926498 11.086835 4.818671 45 1 0 -0.258427 10.105041 6.133490 46 1 0 -0.459435 6.501160 3.614691 47 1 0 -2.233423 6.489518 3.626983 48 1 0 -1.363283 7.411821 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895839 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655785 4.232946 4.793052 0.000000 5 N 5.465211 3.901392 5.602822 2.833724 0.000000 6 N 5.932149 5.201288 6.241953 3.090314 1.352036 7 N 7.649791 5.378883 5.653018 4.465234 2.188366 8 N 2.552095 5.244562 7.431877 2.784458 4.357106 9 N 9.344775 12.672393 13.210582 9.039210 10.129996 10 C 7.215387 5.880035 6.218407 4.049770 2.082438 11 C 6.631117 4.071539 5.225781 3.778733 1.345561 12 C 4.111983 3.001381 5.819801 2.422203 1.446413 13 C 4.042793 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993075 5.875741 2.436859 3.846912 15 C 3.701622 3.809252 5.599702 2.949531 5.052506 16 C 1.736779 4.211307 7.169751 2.945723 4.263206 17 C 1.719412 6.317022 9.540369 5.003184 5.931287 18 C 2.541085 6.331334 8.806094 4.104949 5.332732 19 C 8.190889 11.560392 12.310129 8.009564 9.135750 20 C 3.986164 7.617636 9.514759 4.782758 6.031346 21 C 4.702628 8.695758 10.862730 6.098523 7.015213 22 C 6.074934 9.921727 11.666167 6.984919 7.919272 23 C 6.761096 10.196342 11.260780 6.791582 7.966006 24 C 6.291547 9.298334 9.966225 5.639262 7.112470 25 C 4.977206 7.980670 9.022032 4.504084 6.096211 26 C 5.266805 2.371879 3.619182 2.355671 3.026420 27 C 6.425761 3.620458 2.345400 2.647563 3.662678 28 C 7.587081 4.073153 1.343353 4.030719 4.681028 29 C 7.825932 3.614677 2.347564 4.941176 5.159377 30 C 6.909562 2.344417 3.603893 4.791504 4.726958 31 C 5.596046 1.358424 4.058273 3.678795 3.697547 32 H 7.992282 6.954072 6.883948 4.778997 3.124255 33 H 6.832300 3.481876 4.982735 4.259357 2.135149 34 H 4.152552 4.778166 5.741805 0.975147 3.181417 35 H 2.840389 2.272334 6.215560 3.353163 4.125904 36 H 2.455739 7.228296 10.618627 6.066307 6.858893 37 H 4.426718 8.696508 11.380517 6.595546 7.263674 38 H 6.773530 10.779296 12.710977 8.004486 8.764665 39 H 7.115391 9.744807 9.815281 5.826379 7.440584 40 H 4.916537 7.368564 8.018368 3.656634 5.603514 41 H 6.572208 4.508162 2.587091 2.252230 3.767844 42 H 8.857835 4.504470 2.586076 5.983498 6.127143 43 H 7.341153 2.553453 4.504704 5.757969 5.456450 44 H 4.192041 2.293614 6.120141 3.357229 2.075655 45 H 3.519879 3.815271 6.768393 2.735858 2.038678 46 H 4.202091 4.644711 5.474526 2.605861 5.162415 47 H 3.441693 4.395129 6.574606 3.930899 5.958363 48 H 4.593706 3.481201 4.884393 3.352518 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405762 6.398020 0.000000 9 N 9.120948 11.183601 7.630402 0.000000 10 C 1.317228 1.358431 5.693050 9.864923 0.000000 11 C 2.201806 1.316914 5.647995 11.285093 2.085397 12 C 2.432743 3.601248 3.367182 10.032858 3.470694 13 C 3.305907 4.409363 2.975199 10.018138 4.293873 14 C 4.603985 5.896064 2.478615 10.050285 5.722240 15 C 5.734262 6.926686 3.180210 10.370850 6.775103 16 C 4.694266 6.421756 1.299494 8.886875 5.964207 17 C 6.013417 8.036877 2.302590 7.750879 7.326225 18 C 5.212047 7.342988 1.381418 6.859046 6.510137 19 C 8.191185 10.315418 6.490325 1.156906 9.021767 20 C 5.585374 7.821856 2.466975 5.385415 6.794275 21 C 6.483468 8.736075 3.729489 4.826090 7.647359 22 C 7.202657 9.446435 4.874347 3.504855 8.253470 23 C 7.133381 9.328690 5.087712 2.591600 8.087231 24 C 6.322772 8.473478 4.253275 3.507912 7.278997 25 C 5.496948 7.681111 2.874714 4.829508 6.591715 26 C 4.055352 4.388752 4.436093 11.362546 4.686234 27 C 4.435914 4.483467 5.202355 11.549759 4.812320 28 C 5.526280 5.073471 6.548391 12.868147 5.673280 29 C 6.217048 5.551857 7.214575 13.945320 6.355005 30 C 5.952545 5.471630 6.687910 13.800510 6.259754 31 C 4.938831 4.910874 5.360953 12.572989 5.474835 32 H 2.097375 2.149941 6.306074 9.547486 1.080732 33 H 3.230636 2.143583 6.153159 12.238731 3.144724 34 H 3.183381 4.948447 1.961201 8.168751 4.305855 35 H 5.087975 6.147962 3.317774 10.941569 6.150215 36 H 6.884283 8.930841 3.344343 7.699990 8.181706 37 H 6.847167 9.059556 4.065116 5.629830 8.038613 38 H 8.028121 10.253014 5.831569 3.483623 9.046543 39 H 6.587978 8.618460 4.893814 3.489406 7.420739 40 H 5.097240 7.171826 2.528037 5.643668 6.169215 41 H 4.220462 4.524295 4.955781 10.755294 4.599029 42 H 7.165160 6.279517 8.287542 14.949240 7.182965 43 H 6.744890 6.151144 7.440584 14.702871 7.030070 44 H 3.259607 3.965354 4.086845 10.966448 4.120348 45 H 2.507169 4.178440 2.754719 9.210425 3.736046 46 H 5.621557 6.933416 3.006144 9.654340 6.640448 47 H 6.627316 7.918424 3.469821 10.538768 7.732036 48 H 6.095216 6.952798 4.188048 11.338040 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380488 1.552108 0.000000 14 C 4.801646 2.546742 1.563647 0.000000 15 C 5.891893 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975745 2.527324 1.506669 2.481832 17 C 7.229036 4.805518 4.827547 3.916472 4.667647 18 C 6.667984 4.391125 4.281425 3.673975 4.351634 19 C 10.330461 8.961168 8.939241 8.924431 9.274609 20 C 7.366239 5.365350 5.294166 4.938757 5.488072 21 C 8.345202 6.398581 6.530828 6.145090 6.774875 22 C 9.214915 7.475283 7.596895 7.342409 7.890603 23 C 9.213360 7.668132 7.634501 7.542100 7.939743 24 C 8.334233 6.830310 6.609507 6.601391 6.880595 25 C 7.367892 5.636551 5.356547 5.241279 5.570710 26 C 3.313423 2.514659 1.525440 2.537089 3.000441 27 C 3.711270 3.579587 2.535115 3.621904 3.666176 28 C 4.379452 4.715227 3.805638 4.765442 4.658598 29 C 4.705263 5.072306 4.346934 5.118572 5.099416 30 C 4.392306 4.384549 3.843940 4.416956 4.642285 31 C 3.702387 3.103890 2.557425 3.121708 3.620387 32 H 3.128339 4.456548 5.220772 6.623065 7.623290 33 H 1.080487 2.867039 3.580535 4.883180 5.917517 34 H 4.326812 2.644619 1.931329 2.507983 3.107121 35 H 4.933357 2.744576 2.164613 1.092171 2.154604 36 H 8.153287 5.766499 5.886868 4.952380 5.664549 37 H 8.588695 6.546999 6.816541 6.306904 7.048968 38 H 10.049025 8.333752 8.556334 8.272493 8.869297 39 H 8.581107 7.288553 6.952870 7.078241 7.222988 40 H 6.822740 5.152580 4.643067 4.617557 4.797661 41 H 3.979950 3.821845 2.729825 3.865831 3.819175 42 H 5.535995 6.119008 5.429691 6.169035 6.063392 43 H 5.047554 5.061103 4.689136 5.087621 5.353322 44 H 2.737435 1.090178 2.183709 2.824583 4.234389 45 H 3.301972 1.089541 2.177438 2.730621 4.176339 46 H 6.050622 4.215427 2.777057 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885033 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198292 4.267478 1.434696 2.793822 24 C 5.540147 4.932865 3.762616 2.453798 2.418188 25 C 4.158405 3.753226 2.486497 3.719713 1.397670 26 C 3.869846 6.254711 5.768850 10.311378 6.779077 27 C 4.880528 7.249789 6.575020 10.562589 7.396992 28 C 6.130257 8.536178 7.923465 11.900643 8.774653 29 C 6.575740 8.987573 8.560701 12.938540 9.562233 30 C 5.867740 8.211908 7.964556 12.743808 9.100190 31 C 4.528021 6.853834 6.612098 11.496473 7.769605 32 H 6.742755 7.914497 7.011092 8.798088 7.081394 33 H 5.746391 7.658088 7.228179 11.255262 8.074445 34 H 2.474106 4.225375 3.211213 7.113462 3.810178 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821506 2.743978 2.723854 4.582883 2.157278 38 H 6.860835 5.069338 4.645773 2.670527 3.401931 39 H 6.182214 5.870257 4.631731 2.672863 3.401049 40 H 3.778542 4.019619 2.684243 4.593211 2.146479 41 H 4.904321 7.156601 6.307583 9.811078 6.943512 42 H 7.639393 10.053119 9.636627 13.957828 10.632569 43 H 6.506232 8.763126 8.656876 13.628130 9.867356 44 H 3.400085 5.170468 5.022244 9.879289 6.135978 45 H 2.558892 3.943979 3.543068 8.124848 4.482528 46 H 2.770012 4.799537 4.202645 8.595164 5.103884 47 H 2.686101 4.466785 4.388921 9.434096 5.580484 48 H 3.436651 5.700044 5.408252 10.257264 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042192 9.084495 9.045280 7.945175 6.735472 27 C 8.719930 9.630799 9.394174 8.181385 7.095194 28 C 10.100119 11.012921 10.754781 9.521512 8.457569 29 C 10.849752 11.861603 11.730239 10.552615 9.408168 30 C 10.321270 11.431533 11.461751 10.378832 9.147435 31 C 8.966262 10.098746 10.187343 9.154938 7.893504 32 H 7.840304 8.276765 8.007454 7.256913 6.763254 33 H 9.082912 10.036282 10.088869 9.190181 8.144434 34 H 5.130285 6.017333 5.859942 4.746437 3.564693 35 H 6.797619 8.066598 8.396718 7.543981 6.170924 36 H 2.929308 4.245970 5.259985 5.268294 4.272710 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285349 9.081951 8.713664 7.448290 6.462993 42 H 11.926869 12.928191 12.768838 11.570992 10.447674 43 H 11.040676 12.203092 12.317365 11.281484 10.017628 44 H 7.090725 8.244591 8.557828 7.787037 6.556652 45 H 5.413402 6.511689 6.812638 6.099644 4.913844 46 H 6.457845 7.445116 7.323673 6.167795 4.937662 47 H 6.776727 7.932034 8.084709 7.119838 5.808004 48 H 7.837834 8.941696 8.944271 7.835626 6.553110 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660983 5.655548 6.493296 7.263075 7.268241 33 H 3.139868 3.619055 4.026067 4.049338 3.616193 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985817 5.040569 4.088536 36 H 7.308528 8.324964 9.605879 10.026603 9.206682 37 H 8.337277 9.154987 10.520295 11.155498 10.503023 38 H 10.059572 10.651279 12.034953 12.853448 12.376994 39 H 8.172568 8.225656 9.514325 10.638492 10.605601 40 H 5.921357 6.165185 7.505941 8.506543 8.338124 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899076 4.952536 4.021218 45 H 3.460110 4.490120 5.708639 6.124916 5.416834 46 H 3.319203 3.651103 4.734081 5.440776 5.224095 47 H 4.011040 4.727885 5.640799 5.965559 5.414586 48 H 2.674017 3.196306 3.933211 4.245559 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516396 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934857 4.911504 0.000000 35 H 2.822060 7.124885 4.814849 3.506072 0.000000 36 H 7.851674 8.718835 8.589402 5.264570 5.207349 37 H 9.126904 8.298012 9.263223 5.657325 6.806054 38 H 11.029181 9.025753 10.875275 7.038949 8.934044 39 H 9.456505 7.310766 9.459479 5.028744 8.083668 40 H 7.142051 6.411458 7.557732 2.781589 5.630649 41 H 3.363022 5.301004 4.159840 3.175948 4.518452 42 H 3.383933 8.049201 4.813681 6.931872 6.047472 43 H 2.131760 8.058599 4.140113 6.556103 4.556137 44 H 2.785538 5.155752 2.705624 3.635896 2.578560 45 H 4.092607 4.583712 3.796956 2.550770 3.021596 46 H 4.245167 7.382247 6.227247 2.679912 3.059485 47 H 4.435595 8.574530 6.848999 3.916088 2.519364 48 H 3.077754 7.890654 5.746821 3.777897 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318223 0.000000 38 H 4.710401 2.458444 0.000000 39 H 6.280020 4.949500 4.293819 0.000000 40 H 4.740663 4.289742 4.949694 2.472887 0.000000 41 H 8.232531 8.831821 10.124640 7.389869 5.487387 42 H 11.088048 12.237917 13.925110 11.616283 9.525961 43 H 9.708400 11.138153 13.116469 11.561518 9.251100 44 H 6.066324 7.098714 9.049553 8.302155 6.116804 45 H 4.852514 5.510538 7.327802 6.672178 4.604546 46 H 5.807944 6.890399 8.470670 6.393386 4.055662 47 H 5.354490 6.961461 8.862526 7.537761 5.147867 48 H 6.693425 8.112304 9.930214 8.103180 5.716254 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951106 4.496247 0.000000 45 H 4.572982 7.182440 6.060079 1.771719 0.000000 46 H 3.492030 6.395900 6.057938 4.764046 4.401444 47 H 4.896172 6.880266 5.993625 4.925799 4.822363 48 H 3.557669 5.141866 4.557523 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208988375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000006 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2868 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1334 711. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000180 -0.000000577 -0.000000568 2 9 0.000000087 -0.000000072 -0.000000135 3 9 0.000000731 0.000000824 0.000000372 4 8 0.000000183 0.000000185 0.000000122 5 7 -0.000000271 0.000000113 0.000000353 6 7 -0.000000525 0.000000374 0.000000520 7 7 -0.000000343 0.000000450 0.000000683 8 7 -0.000000060 -0.000000178 -0.000000239 9 7 -0.000000367 -0.000000160 0.000000100 10 6 -0.000000447 0.000000256 0.000000760 11 6 -0.000000516 0.000000229 0.000000669 12 6 -0.000000162 -0.000000025 0.000000089 13 6 0.000000046 0.000000103 0.000000014 14 6 0.000000212 -0.000000108 -0.000000277 15 6 0.000000492 -0.000000047 -0.000000388 16 6 0.000000159 -0.000000380 -0.000000241 17 6 -0.000000203 -0.000000618 -0.000000529 18 6 -0.000000058 -0.000000393 -0.000000432 19 6 -0.000000422 -0.000000146 -0.000000050 20 6 -0.000000184 -0.000000349 -0.000000266 21 6 -0.000000392 -0.000000569 -0.000000254 22 6 -0.000000403 -0.000000527 -0.000000224 23 6 -0.000000255 -0.000000265 -0.000000044 24 6 -0.000000098 -0.000000033 0.000000039 25 6 0.000000005 -0.000000105 -0.000000111 26 6 0.000000255 0.000000228 0.000000061 27 6 0.000000409 0.000000462 0.000000222 28 6 0.000000522 0.000000611 0.000000309 29 6 0.000000539 0.000000530 0.000000167 30 6 0.000000362 0.000000297 0.000000077 31 6 0.000000244 0.000000133 0.000000018 32 1 -0.000000549 0.000000466 0.000000879 33 1 -0.000000271 0.000000296 0.000000481 34 1 0.000000107 0.000000110 0.000000030 35 1 0.000000128 -0.000000229 -0.000000341 36 1 -0.000000331 -0.000000789 -0.000000592 37 1 -0.000000543 -0.000000729 -0.000000372 38 1 -0.000000623 -0.000000637 -0.000000243 39 1 0.000000032 0.000000145 0.000000082 40 1 0.000000130 0.000000040 -0.000000044 41 1 0.000000430 0.000000544 0.000000256 42 1 0.000000635 0.000000649 0.000000240 43 1 0.000000334 0.000000227 -0.000000001 44 1 -0.000000269 -0.000000122 0.000000063 45 1 -0.000000329 -0.000000148 0.000000029 46 1 0.000000564 0.000000076 -0.000000321 47 1 0.000000571 -0.000000192 -0.000000593 48 1 0.000000624 0.000000053 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000879 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000065 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 13 100 DE= 3.32D-11 DEPred=-1.66D-12 R=-2.00D+01 Trust test=-2.00D+01 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 0 Eigenvalues --- 0.00195 0.00266 0.00313 0.00371 0.00796 Eigenvalues --- 0.01011 0.01208 0.01433 0.01640 0.01700 Eigenvalues --- 0.01825 0.01952 0.01989 0.02124 0.02132 Eigenvalues --- 0.02177 0.02182 0.02213 0.02226 0.02232 Eigenvalues --- 0.02238 0.02248 0.02250 0.02264 0.02275 Eigenvalues --- 0.02283 0.02294 0.02303 0.02315 0.02369 Eigenvalues --- 0.02513 0.02613 0.02757 0.03274 0.03540 Eigenvalues --- 0.04340 0.04790 0.04952 0.05131 0.05478 Eigenvalues --- 0.05596 0.05704 0.05994 0.06539 0.06912 Eigenvalues --- 0.07367 0.08237 0.09043 0.09513 0.12769 Eigenvalues --- 0.15539 0.15817 0.15930 0.15995 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16020 Eigenvalues --- 0.16036 0.16084 0.16923 0.17262 0.17573 Eigenvalues --- 0.19189 0.19819 0.21317 0.22035 0.22275 Eigenvalues --- 0.22535 0.23032 0.23314 0.23606 0.23735 Eigenvalues --- 0.24118 0.24670 0.24960 0.25005 0.25100 Eigenvalues --- 0.25149 0.25404 0.25869 0.26310 0.26857 Eigenvalues --- 0.28264 0.28981 0.29518 0.30482 0.31194 Eigenvalues --- 0.32754 0.33944 0.34343 0.34584 0.34731 Eigenvalues --- 0.34789 0.34990 0.35061 0.35112 0.35479 Eigenvalues --- 0.35533 0.35565 0.35590 0.35658 0.35662 Eigenvalues --- 0.35916 0.35960 0.36109 0.36292 0.37394 Eigenvalues --- 0.39407 0.39941 0.40836 0.42667 0.42871 Eigenvalues --- 0.43426 0.44331 0.45997 0.46106 0.46982 Eigenvalues --- 0.47192 0.47287 0.47594 0.47982 0.48294 Eigenvalues --- 0.48461 0.48945 0.50245 0.51973 0.52317 Eigenvalues --- 0.53145 0.53967 0.55595 0.59710 0.63420 Eigenvalues --- 0.66759 1.15641 1.31284 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.19967337D-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: 0.13736 0.86264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 -0.00000 0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 0.00000 -0.00000 2.05893 R21 2.95486 0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 -0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 0.00000 2.62492 R49 2.04679 0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.86977 0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 0.00000 -0.00000 1.90964 A4 2.10699 0.00000 -0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 -0.00000 -0.00000 0.00000 0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 0.00000 2.12399 A11 2.15072 0.00000 -0.00000 0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 0.00000 1.96770 A16 1.90274 0.00000 0.00000 -0.00000 0.00000 1.90274 A17 1.85277 0.00000 -0.00000 0.00000 0.00000 1.85277 A18 1.92415 0.00000 -0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 -0.00000 0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 0.00000 -0.00000 0.00000 1.92441 A23 1.86680 0.00000 -0.00000 0.00000 -0.00000 1.86680 A24 1.91367 0.00000 -0.00000 0.00000 0.00000 1.91367 A25 1.91266 -0.00000 0.00000 -0.00000 0.00000 1.91267 A26 1.92729 -0.00000 0.00000 -0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 -0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 -0.00000 0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 -0.00000 0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 -0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 -0.00000 0.00000 1.93297 A36 1.89728 0.00000 -0.00000 0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 -0.00000 0.00000 -0.00000 1.88901 A39 1.98293 0.00000 0.00000 -0.00000 0.00000 1.98293 A40 2.13722 -0.00000 -0.00000 0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 0.00000 0.00000 -0.00000 0.00000 1.92843 A43 2.11136 -0.00000 -0.00000 0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 -0.00000 0.00000 2.24314 A45 1.99026 0.00000 -0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 0.00000 -0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 -0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 -0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 0.00000 0.00000 -0.00000 0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 -0.00000 0.00000 -0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 -0.00000 0.00000 2.09684 A53 2.07811 -0.00000 -0.00000 0.00000 -0.00000 2.07811 A54 2.09074 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.463435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972947 7.928203 6.664834 2 9 0 -2.016160 10.804515 2.820273 3 9 0 2.344732 9.414235 -0.075979 4 8 0 1.087824 8.427465 4.442849 5 7 0 1.127866 11.183916 5.098873 6 7 0 2.113236 10.903744 5.981229 7 7 0 2.743707 12.571475 4.596198 8 7 0 -0.486054 7.382799 6.488524 9 7 0 3.760040 4.253325 12.002154 10 6 0 3.054931 11.759017 5.639456 11 6 0 1.526708 12.177239 4.283541 12 6 0 -0.105711 10.428688 5.104398 13 6 0 -0.056825 9.192873 4.166629 14 6 0 -1.345887 8.330522 4.365781 15 6 0 -1.351018 7.105470 3.440793 16 6 0 -1.469452 7.876118 5.796969 17 6 0 -2.189798 7.236961 8.030571 18 6 0 -0.870083 7.019975 7.764924 19 6 0 2.981402 4.724912 11.288180 20 6 0 0.124259 6.439271 8.684712 21 6 0 -0.111583 6.383540 10.062087 22 6 0 0.818882 5.820937 10.917632 23 6 0 2.013442 5.307993 10.404200 24 6 0 2.263997 5.367327 9.031245 25 6 0 1.324888 5.929113 8.183003 26 6 0 0.055932 9.654896 2.717219 27 6 0 1.166443 9.314378 1.949500 28 6 0 1.262913 9.758383 0.642232 29 6 0 0.289383 10.541639 0.048764 30 6 0 -0.823596 10.889377 0.803622 31 6 0 -0.916902 10.443662 2.108421 32 1 0 3.998573 11.804283 6.164311 33 1 0 0.904302 12.576076 3.495511 34 1 0 0.953506 8.014716 5.316066 35 1 0 -2.208348 8.957930 4.130498 36 1 0 -2.739661 7.013062 8.931715 37 1 0 -1.023501 6.799301 10.475487 38 1 0 0.630543 5.783539 11.984231 39 1 0 3.191724 4.971169 8.635008 40 1 0 1.514459 5.971052 7.117713 41 1 0 1.950167 8.707152 2.381132 42 1 0 0.405460 10.868385 -0.977348 43 1 0 -1.620075 11.499991 0.395494 44 1 0 -0.926496 11.086837 4.818670 45 1 0 -0.258427 10.105042 6.133490 46 1 0 -0.459439 6.501162 3.614690 47 1 0 -2.233427 6.489521 3.626985 48 1 0 -1.363289 7.411823 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895842 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655786 4.232946 4.793051 0.000000 5 N 5.465214 3.901393 5.602823 2.833724 0.000000 6 N 5.932151 5.201289 6.241955 3.090314 1.352036 7 N 7.649795 5.378884 5.653016 4.465231 2.188366 8 N 2.552095 5.244562 7.431876 2.784458 4.357104 9 N 9.344776 12.672392 13.210579 9.039208 10.129991 10 C 7.215390 5.880036 6.218407 4.049768 2.082438 11 C 6.631121 4.071540 5.225779 3.778731 1.345561 12 C 4.111986 3.001381 5.819802 2.422203 1.446413 13 C 4.042795 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993076 5.875741 2.436859 3.846912 15 C 3.701620 3.809251 5.599701 2.949532 5.052506 16 C 1.736779 4.211308 7.169750 2.945723 4.263206 17 C 1.719412 6.317025 9.540369 5.003184 5.931290 18 C 2.541085 6.331336 8.806093 4.104949 5.332732 19 C 8.190890 11.560392 12.310127 8.009563 9.135746 20 C 3.986165 7.617637 9.514758 4.782758 6.031345 21 C 4.702628 8.695763 10.862733 6.098527 7.015221 22 C 6.074934 9.921730 11.666169 6.984922 7.919278 23 C 6.761097 10.196342 11.260778 6.791581 7.966002 24 C 6.291548 9.298330 9.966219 5.639256 7.112457 25 C 4.977207 7.980666 9.022026 4.504078 6.096198 26 C 5.266806 2.371879 3.619182 2.355671 3.026421 27 C 6.425762 3.620458 2.345400 2.647563 3.662678 28 C 7.587082 4.073153 1.343353 4.030718 4.681029 29 C 7.825933 3.614677 2.347564 4.941176 5.159378 30 C 6.909564 2.344417 3.603893 4.791504 4.726959 31 C 5.596048 1.358424 4.058273 3.678795 3.697548 32 H 7.992284 6.954073 6.883948 4.778995 3.124255 33 H 6.832305 3.481878 4.982732 4.259355 2.135149 34 H 4.152552 4.778167 5.741804 0.975147 3.181415 35 H 2.840389 2.272334 6.215561 3.353163 4.125904 36 H 2.455739 7.228298 10.618627 6.066308 6.858897 37 H 4.426718 8.696517 11.380523 6.595554 7.263691 38 H 6.773530 10.779302 12.710982 8.004492 8.764676 39 H 7.115392 9.744800 9.815271 5.826369 7.440563 40 H 4.916539 7.368556 8.018358 3.656621 5.603491 41 H 6.572208 4.508162 2.587091 2.252230 3.767845 42 H 8.857836 4.504470 2.586076 5.983498 6.127144 43 H 7.341155 2.553453 4.504704 5.757969 5.456451 44 H 4.192046 2.293614 6.120141 3.357229 2.075655 45 H 3.519883 3.815271 6.768394 2.735858 2.038678 46 H 4.202088 4.644710 5.474524 2.605861 5.162414 47 H 3.441689 4.395130 6.574605 3.930899 5.958363 48 H 4.593703 3.481200 4.884394 3.352520 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405759 6.398017 0.000000 9 N 9.120942 11.183592 7.630402 0.000000 10 C 1.317228 1.358431 5.693047 9.864914 0.000000 11 C 2.201806 1.316914 5.647993 11.285087 2.085397 12 C 2.432743 3.601248 3.367182 10.032855 3.470694 13 C 3.305907 4.409361 2.975198 10.018137 4.293872 14 C 4.603985 5.896063 2.478615 10.050285 5.722239 15 C 5.734262 6.926684 3.180211 10.370851 6.775102 16 C 4.694266 6.421756 1.299494 8.886875 5.964207 17 C 6.013418 8.036879 2.302590 7.750879 7.326227 18 C 5.212046 7.342987 1.381418 6.859047 6.510136 19 C 8.191179 10.315410 6.490325 1.156906 9.021759 20 C 5.585371 7.821853 2.466975 5.385415 6.794271 21 C 6.483476 8.736083 3.729490 4.826090 7.647367 22 C 7.202663 9.446441 4.874348 3.504855 8.253475 23 C 7.133376 9.328683 5.087712 2.591600 8.087224 24 C 6.322756 8.473459 4.253274 3.507912 7.278978 25 C 5.496931 7.681093 2.874713 4.829508 6.591696 26 C 4.055353 4.388751 4.436093 11.362544 4.686234 27 C 4.435915 4.483465 5.202354 11.549756 4.812320 28 C 5.526282 5.073469 6.548390 12.868144 5.673280 29 C 6.217050 5.551856 7.214574 13.945318 6.355006 30 C 5.952546 5.471631 6.687910 13.800509 6.259755 31 C 4.938832 4.910875 5.360953 12.572988 5.474836 32 H 2.097375 2.149941 6.306070 9.547475 1.080732 33 H 3.230636 2.143582 6.153158 12.238726 3.144724 34 H 3.183379 4.948443 1.961201 8.168750 4.305852 35 H 5.087974 6.147962 3.317773 10.941569 6.150215 36 H 6.884286 8.930845 3.344343 7.699991 8.181709 37 H 6.847184 9.059574 4.065119 5.629829 8.038631 38 H 8.028132 10.253027 5.831570 3.483623 9.046555 39 H 6.587953 8.618431 4.893813 3.489406 7.420710 40 H 5.097213 7.171797 2.528035 5.643668 6.169185 41 H 4.220463 4.524292 4.955780 10.755291 4.599028 42 H 7.165162 6.279517 8.287542 14.949237 7.182967 43 H 6.744891 6.151146 7.440584 14.702869 7.030072 44 H 3.259607 3.965355 4.086845 10.966447 4.120349 45 H 2.507169 4.178441 2.754719 9.210423 3.736046 46 H 5.621556 6.933413 3.006146 9.654342 6.640445 47 H 6.627316 7.918422 3.469821 10.538770 7.732034 48 H 6.095217 6.952797 4.188050 11.338043 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801646 2.546742 1.563647 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975746 2.527324 1.506669 2.481832 17 C 7.229039 4.805521 4.827548 3.916472 4.667645 18 C 6.667984 4.391127 4.281426 3.673976 4.351634 19 C 10.330455 8.961166 8.939240 8.924431 9.274611 20 C 7.366237 5.365351 5.294166 4.938757 5.488073 21 C 8.345211 6.398589 6.530833 6.145091 6.774874 22 C 9.214921 7.475288 7.596898 7.342411 7.890603 23 C 9.213355 7.668130 7.634500 7.542100 7.939745 24 C 8.334219 6.830302 6.609502 6.601390 6.880598 25 C 7.367878 5.636542 5.356541 5.241278 5.570714 26 C 3.313422 2.514659 1.525440 2.537089 3.000440 27 C 3.711268 3.579587 2.535115 3.621904 3.666176 28 C 4.379450 4.715227 3.805638 4.765442 4.658597 29 C 4.705263 5.072307 4.346934 5.118572 5.099415 30 C 4.392306 4.384549 3.843940 4.416956 4.642284 31 C 3.702387 3.103890 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220771 6.623064 7.623288 33 H 1.080487 2.867040 3.580534 4.883180 5.917516 34 H 4.326808 2.644618 1.931329 2.507983 3.107122 35 H 4.933358 2.744575 2.164613 1.092171 2.154604 36 H 8.153291 5.766503 5.886869 4.952379 5.664547 37 H 8.588713 6.547014 6.816549 6.306907 7.048966 38 H 10.049037 8.333761 8.556339 8.272495 8.869296 39 H 8.581084 7.288539 6.952861 7.078239 7.222993 40 H 6.822715 5.152563 4.643056 4.617554 4.797667 41 H 3.979947 3.821845 2.729824 3.865831 3.819174 42 H 5.535995 6.119008 5.429691 6.169035 6.063392 43 H 5.047556 5.061103 4.689136 5.087621 5.353321 44 H 2.737436 1.090178 2.183709 2.824584 4.234389 45 H 3.301972 1.089541 2.177438 2.730620 4.176339 46 H 6.050620 4.215426 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173207 1.092111 48 H 5.885032 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718350 3.028921 2.501465 3.717648 1.398531 22 C 5.973394 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753228 2.486497 3.719713 1.397670 26 C 3.869846 6.254712 5.768851 10.311377 6.779077 27 C 4.880528 7.249789 6.575020 10.562587 7.396991 28 C 6.130257 8.536178 7.923465 11.900641 8.774652 29 C 6.575740 8.987574 8.560701 12.938538 9.562232 30 C 5.867740 8.211909 7.964557 12.743807 9.100190 31 C 4.528022 6.853835 6.612099 11.496472 7.769605 32 H 6.742753 7.914498 7.011090 8.798078 7.081390 33 H 5.746392 7.658092 7.228180 11.255257 8.074444 34 H 2.474106 4.225375 3.211213 7.113461 3.810177 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821508 2.743976 2.723855 4.582882 2.157279 38 H 6.860836 5.069337 4.645773 2.670527 3.401931 39 H 6.182213 5.870259 4.631731 2.672863 3.401049 40 H 3.778540 4.019621 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307582 9.811075 6.943511 42 H 7.639393 10.053120 9.636627 13.957826 10.632569 43 H 6.506233 8.763128 8.656877 13.628129 9.867356 44 H 3.400087 5.170472 5.022247 9.879287 6.135979 45 H 2.558893 3.943983 3.543070 8.124846 4.482529 46 H 2.770012 4.799536 4.202646 8.595167 5.103886 47 H 2.686101 4.466782 4.388920 9.434097 5.580484 48 H 3.436651 5.700042 5.408252 10.257266 6.537449 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042196 9.084498 9.045279 7.945170 6.735466 27 C 8.719933 9.630801 9.394173 8.181379 7.095188 28 C 10.100122 11.012924 10.754779 9.521506 8.457564 29 C 10.849755 11.861606 11.730238 10.552610 9.408162 30 C 10.321274 11.431536 11.461750 10.378827 9.147430 31 C 8.966266 10.098749 10.187343 9.154933 7.893499 32 H 7.840312 8.276770 8.007445 7.256891 6.763234 33 H 9.082920 10.036288 10.088865 9.190168 8.144421 34 H 5.130288 6.017336 5.859941 4.746431 3.564687 35 H 6.797621 8.066599 8.396718 7.543979 6.170922 36 H 2.929306 4.245970 5.259987 5.268297 4.272713 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285352 9.081953 8.713662 7.448284 6.462986 42 H 11.926872 12.928194 12.768836 11.570987 10.447669 43 H 11.040680 12.203096 12.317364 11.281479 10.017624 44 H 7.090733 8.244597 8.557827 7.787030 6.556644 45 H 5.413411 6.511695 6.812637 6.099636 4.913835 46 H 6.457845 7.445117 7.323676 6.167800 4.937666 47 H 6.776724 7.932031 8.084710 7.119843 5.808009 48 H 7.837834 8.941696 8.944273 7.835629 6.553113 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660983 5.655548 6.493296 7.263076 7.268243 33 H 3.139867 3.619052 4.026065 4.049337 3.616193 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033984 4.985818 5.040570 4.088537 36 H 7.308528 8.324965 9.605879 10.026604 9.206683 37 H 8.337285 9.154995 10.520302 11.155506 10.503031 38 H 10.059577 10.651283 12.034958 12.853454 12.376999 39 H 8.172559 8.225646 9.514316 10.638483 10.605593 40 H 5.921347 6.165174 7.505931 8.506534 8.338115 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899076 4.952536 4.021218 45 H 3.460110 4.490120 5.708639 6.124916 5.416834 46 H 3.319202 3.651101 4.734078 5.440774 5.224094 47 H 4.011040 4.727885 5.640798 5.965559 5.414586 48 H 2.674017 3.196307 3.933211 4.245559 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516397 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934853 4.911502 0.000000 35 H 2.822061 7.124885 4.814850 3.506072 0.000000 36 H 7.851675 8.718837 8.589407 5.264571 5.207349 37 H 9.126912 8.298031 9.263240 5.657333 6.806057 38 H 11.029186 9.025766 10.875287 7.038954 8.934045 39 H 9.456497 7.310732 9.459458 5.028735 8.083666 40 H 7.142042 6.411426 7.557710 2.781575 5.630647 41 H 3.363022 5.301003 4.159837 3.175947 4.518453 42 H 3.383933 8.049202 4.813680 6.931871 6.047473 43 H 2.131760 8.058601 4.140114 6.556103 4.556138 44 H 2.785538 5.155752 2.705625 3.635896 2.578560 45 H 4.092607 4.583712 3.796956 2.550770 3.021594 46 H 4.245165 7.382245 6.227245 2.679914 3.059485 47 H 4.435595 8.574529 6.848999 3.916089 2.519365 48 H 3.077753 7.890654 5.746821 3.777899 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318217 0.000000 38 H 4.710399 2.458443 0.000000 39 H 6.280023 4.949500 4.293819 0.000000 40 H 4.740667 4.289742 4.949694 2.472887 0.000000 41 H 8.232531 8.831828 10.124645 7.389859 5.487375 42 H 11.088049 12.237925 13.925115 11.616274 9.525952 43 H 9.708402 11.138161 13.116475 11.561510 9.251091 44 H 6.066329 7.098729 9.049563 8.302143 6.116790 45 H 4.852518 5.510554 7.327812 6.672166 4.604530 46 H 5.807943 6.890398 8.470670 6.393392 4.055669 47 H 5.354486 6.961455 8.862521 7.537768 5.147877 48 H 6.693423 8.112303 9.930214 8.103184 5.716259 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951106 4.496247 0.000000 45 H 4.572983 7.182440 6.060079 1.771719 0.000000 46 H 3.492029 6.395898 6.057936 4.764046 4.401444 47 H 4.896172 6.880266 5.993625 4.925799 4.822363 48 H 3.557670 5.141866 4.557522 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209914672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000006 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3102 759. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000065 -0.000000595 -0.000000562 2 9 0.000000076 -0.000000083 -0.000000110 3 9 0.000000694 0.000000847 0.000000408 4 8 0.000000130 0.000000219 0.000000100 5 7 -0.000000305 0.000000015 0.000000336 6 7 -0.000000473 0.000000271 0.000000523 7 7 -0.000000469 0.000000416 0.000000801 8 7 0.000000057 -0.000000248 -0.000000237 9 7 -0.000000388 -0.000000157 0.000000089 10 6 -0.000000450 0.000000367 0.000000678 11 6 -0.000000305 0.000000405 0.000000601 12 6 -0.000000240 -0.000000035 0.000000121 13 6 0.000000139 0.000000059 -0.000000016 14 6 0.000000185 -0.000000151 -0.000000272 15 6 0.000000541 -0.000000046 -0.000000398 16 6 0.000000005 -0.000000281 -0.000000337 17 6 -0.000000215 -0.000000607 -0.000000504 18 6 -0.000000148 -0.000000390 -0.000000348 19 6 -0.000000298 -0.000000219 0.000000060 20 6 -0.000000173 -0.000000356 -0.000000223 21 6 -0.000000389 -0.000000488 -0.000000293 22 6 -0.000000422 -0.000000455 -0.000000184 23 6 -0.000000313 -0.000000237 -0.000000075 24 6 -0.000000082 -0.000000107 -0.000000026 25 6 -0.000000083 -0.000000135 -0.000000115 26 6 0.000000227 0.000000240 0.000000069 27 6 0.000000401 0.000000484 0.000000205 28 6 0.000000582 0.000000599 0.000000235 29 6 0.000000526 0.000000533 0.000000214 30 6 0.000000363 0.000000293 0.000000050 31 6 0.000000244 0.000000132 0.000000013 32 1 -0.000000582 0.000000453 0.000000883 33 1 -0.000000303 0.000000261 0.000000480 34 1 0.000000087 0.000000098 0.000000062 35 1 0.000000147 -0.000000230 -0.000000354 36 1 -0.000000305 -0.000000785 -0.000000604 37 1 -0.000000506 -0.000000665 -0.000000387 38 1 -0.000000578 -0.000000589 -0.000000226 39 1 0.000000015 0.000000073 0.000000082 40 1 0.000000098 -0.000000009 -0.000000084 41 1 0.000000442 0.000000535 0.000000260 42 1 0.000000640 0.000000649 0.000000237 43 1 0.000000342 0.000000219 -0.000000005 44 1 -0.000000271 -0.000000104 0.000000051 45 1 -0.000000317 -0.000000150 0.000000070 46 1 0.000000556 0.000000071 -0.000000323 47 1 0.000000558 -0.000000189 -0.000000588 48 1 0.000000623 0.000000073 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000883 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000039 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 14 101 DE= -3.41D-11 DEPred=-1.46D-11 R= 2.33D+00 Trust test= 2.33D+00 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 0 Eigenvalues --- 0.00216 0.00291 0.00337 0.00465 0.00790 Eigenvalues --- 0.01015 0.01211 0.01442 0.01620 0.01653 Eigenvalues --- 0.01825 0.01952 0.01995 0.02124 0.02132 Eigenvalues --- 0.02177 0.02183 0.02214 0.02226 0.02233 Eigenvalues --- 0.02238 0.02248 0.02251 0.02264 0.02276 Eigenvalues --- 0.02285 0.02292 0.02303 0.02313 0.02365 Eigenvalues --- 0.02513 0.02600 0.02750 0.03281 0.03543 Eigenvalues --- 0.04300 0.04795 0.04988 0.05126 0.05465 Eigenvalues --- 0.05594 0.05702 0.06001 0.06550 0.06872 Eigenvalues --- 0.07354 0.08242 0.09050 0.09480 0.12744 Eigenvalues --- 0.15490 0.15818 0.15925 0.15990 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16015 Eigenvalues --- 0.16033 0.16071 0.16935 0.17182 0.17594 Eigenvalues --- 0.19178 0.19777 0.21330 0.22033 0.22191 Eigenvalues --- 0.22426 0.23048 0.23272 0.23597 0.23707 Eigenvalues --- 0.24080 0.24671 0.24950 0.25002 0.25083 Eigenvalues --- 0.25137 0.25377 0.25865 0.26222 0.26655 Eigenvalues --- 0.28165 0.28978 0.29513 0.30474 0.31187 Eigenvalues --- 0.32708 0.33837 0.34304 0.34573 0.34677 Eigenvalues --- 0.34733 0.34990 0.35035 0.35105 0.35478 Eigenvalues --- 0.35533 0.35564 0.35590 0.35653 0.35661 Eigenvalues --- 0.35907 0.35948 0.36108 0.36260 0.37497 Eigenvalues --- 0.39439 0.39895 0.40690 0.42579 0.42867 Eigenvalues --- 0.43426 0.44115 0.45670 0.46102 0.46979 Eigenvalues --- 0.47172 0.47288 0.47594 0.47960 0.48259 Eigenvalues --- 0.48436 0.48913 0.50134 0.51981 0.52361 Eigenvalues --- 0.53144 0.53967 0.55602 0.59710 0.63453 Eigenvalues --- 0.66430 1.14190 1.30889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.97860235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15798167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -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 0.000174 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.481242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972939 7.928213 6.664836 2 9 0 -2.016162 10.804505 2.820271 3 9 0 2.344740 9.414249 -0.075977 4 8 0 1.087828 8.427468 4.442850 5 7 0 1.127858 11.183921 5.098873 6 7 0 2.113230 10.903755 5.981227 7 7 0 2.743684 12.571501 4.596207 8 7 0 -0.486050 7.382790 6.488520 9 7 0 3.760030 4.253303 12.002153 10 6 0 3.054916 11.759039 5.639459 11 6 0 1.526689 12.177255 4.283547 12 6 0 -0.105715 10.428686 5.104397 13 6 0 -0.056822 9.192871 4.166627 14 6 0 -1.345881 8.330514 4.365777 15 6 0 -1.351004 7.105461 3.440791 16 6 0 -1.469448 7.876114 5.796966 17 6 0 -2.189791 7.236973 8.030574 18 6 0 -0.870079 7.019976 7.764923 19 6 0 2.981394 4.724894 11.288179 20 6 0 0.124261 6.439268 8.684711 21 6 0 -0.111561 6.383581 10.062091 22 6 0 0.818900 5.820973 10.917636 23 6 0 2.013437 5.307981 10.404198 24 6 0 2.263974 5.367272 9.031238 25 6 0 1.324868 5.929064 8.182997 26 6 0 0.055935 9.654895 2.717218 27 6 0 1.166449 9.314384 1.949500 28 6 0 1.262919 9.758391 0.642233 29 6 0 0.289385 10.541643 0.048765 30 6 0 -0.823596 10.889375 0.803622 31 6 0 -0.916902 10.443658 2.108420 32 1 0 3.998557 11.804311 6.164315 33 1 0 0.904279 12.576089 3.495519 34 1 0 0.953509 8.014715 5.316065 35 1 0 -2.208343 8.957919 4.130491 36 1 0 -2.739652 7.013079 8.931720 37 1 0 -1.023461 6.799381 10.475493 38 1 0 0.630578 5.783609 11.984239 39 1 0 3.191683 4.971077 8.634998 40 1 0 1.514423 5.970970 7.117702 41 1 0 1.950175 8.707161 2.381133 42 1 0 0.405463 10.868391 -0.977346 43 1 0 -1.620078 11.499985 0.395493 44 1 0 -0.926504 11.086830 4.818670 45 1 0 -0.258429 10.105039 6.133489 46 1 0 -0.459424 6.501155 3.614694 47 1 0 -2.233413 6.489511 3.626980 48 1 0 -1.363270 7.411814 2.393479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895830 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655782 4.232945 4.793053 0.000000 5 N 5.465199 3.901389 5.602821 2.833726 0.000000 6 N 5.932139 5.201285 6.241950 3.090316 1.352036 7 N 7.649779 5.378881 5.653025 4.465242 2.188366 8 N 2.552095 5.244561 7.431878 2.784459 4.357110 9 N 9.344774 12.672395 13.210588 9.039213 10.130009 10 C 7.215376 5.880033 6.218408 4.049775 2.082438 11 C 6.631104 4.071537 5.225787 3.778740 1.345561 12 C 4.111971 3.001380 5.819801 2.422203 1.446413 13 C 4.042789 2.872116 4.880184 1.404410 2.497364 14 C 2.845143 2.993074 5.875741 2.436859 3.846913 15 C 3.701629 3.809253 5.599704 2.949530 5.052506 16 C 1.736778 4.211304 7.169752 2.945723 4.263205 17 C 1.719412 6.317016 9.540370 5.003182 5.931278 18 C 2.541084 6.331330 8.806095 4.104948 5.332730 19 C 8.190888 11.560394 12.310135 8.009568 9.135762 20 C 3.986164 7.617634 9.514761 4.782759 6.031349 21 C 4.702628 8.695747 10.862724 6.098514 7.015194 22 C 6.074934 9.921718 11.666162 6.984912 7.919260 23 C 6.761095 10.196342 11.260784 6.791585 7.966015 24 C 6.291545 9.298343 9.966239 5.639275 7.112501 25 C 4.977204 7.980679 9.022045 4.504099 6.096241 26 C 5.266801 2.371879 3.619181 2.355671 3.026419 27 C 6.425760 3.620458 2.345400 2.647564 3.662677 28 C 7.587080 4.073153 1.343352 4.030720 4.681027 29 C 7.825929 3.614678 2.347564 4.941177 5.159374 30 C 6.909557 2.344417 3.603893 4.791505 4.726956 31 C 5.596041 1.358424 4.058273 3.678795 3.697545 32 H 7.992272 6.954070 6.883948 4.779002 3.124255 33 H 6.832286 3.481873 4.982744 4.259364 2.135149 34 H 4.152549 4.778166 5.741806 0.975147 3.181420 35 H 2.840388 2.272331 6.215559 3.353162 4.125904 36 H 2.455740 7.228288 10.618628 6.066305 6.858882 37 H 4.426718 8.696487 11.380502 6.595528 7.263636 38 H 6.773530 10.779283 12.710968 8.004475 8.764641 39 H 7.115389 9.744823 9.815303 5.826401 7.440631 40 H 4.916534 7.368582 8.018392 3.656664 5.603566 41 H 6.572208 4.508162 2.587091 2.252232 3.767844 42 H 8.857832 4.504470 2.586076 5.983499 6.127140 43 H 7.341147 2.553453 4.504704 5.757970 5.456448 44 H 4.192026 2.293613 6.120141 3.357229 2.075654 45 H 3.519867 3.815271 6.768393 2.735857 2.038678 46 H 4.202097 4.644713 5.474532 2.605861 5.162416 47 H 3.441705 4.395129 6.574607 3.930899 5.958363 48 H 4.593712 3.481203 4.884393 3.352515 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405768 6.398027 0.000000 9 N 9.120965 11.183622 7.630402 0.000000 10 C 1.317228 1.358431 5.693057 9.864945 0.000000 11 C 2.201806 1.316914 5.648001 11.285110 2.085396 12 C 2.432742 3.601248 3.367185 10.032865 3.470694 13 C 3.305907 4.409366 2.975200 10.018142 4.293875 14 C 4.603986 5.896067 2.478614 10.050285 5.722242 15 C 5.734262 6.926691 3.180206 10.370844 6.775106 16 C 4.694267 6.421757 1.299494 8.886875 5.964208 17 C 6.013409 8.036867 2.302591 7.750877 7.326217 18 C 5.212047 7.342988 1.381418 6.859046 6.510138 19 C 8.191200 10.315437 6.490324 1.156906 9.021787 20 C 5.585379 7.821861 2.466975 5.385414 6.794281 21 C 6.483449 8.736055 3.729486 4.826090 7.647339 22 C 7.202645 9.446422 4.874345 3.504855 8.253457 23 C 7.133394 9.328705 5.087711 2.591600 8.087247 24 C 6.322810 8.473520 4.253277 3.507912 7.279041 25 C 5.496986 7.681150 2.874717 4.829508 6.591757 26 C 4.055350 4.388756 4.436094 11.362550 4.686235 27 C 4.435912 4.483474 5.202356 11.549764 4.812322 28 C 5.526278 5.073476 6.548392 12.868152 5.673281 29 C 6.217045 5.551859 7.214575 13.945325 6.355004 30 C 5.952542 5.471631 6.687910 13.800514 6.259752 31 C 4.938828 4.910875 5.360953 12.572992 5.474834 32 H 2.097375 2.149941 6.306081 9.547512 1.080732 33 H 3.230636 2.143583 6.153163 12.238746 3.144724 34 H 3.183385 4.948456 1.961202 8.168754 4.305863 35 H 5.087976 6.147963 3.317774 10.941570 6.150216 36 H 6.884274 8.930828 3.344343 7.699987 8.181695 37 H 6.847126 9.059512 4.065111 5.629831 8.038569 38 H 8.028094 10.252985 5.831566 3.483623 9.046514 39 H 6.588037 8.618525 4.893818 3.489406 7.420808 40 H 5.097304 7.171891 2.528042 5.643669 6.169283 41 H 4.220461 4.524304 4.955783 10.755299 4.599033 42 H 7.165156 6.279519 8.287543 14.949245 7.182964 43 H 6.744887 6.151143 7.440584 14.702874 7.030067 44 H 3.259607 3.965352 4.086846 10.966455 4.120347 45 H 2.507169 4.178439 2.754722 9.210431 3.736045 46 H 5.621558 6.933424 3.006138 9.654331 6.640452 47 H 6.627317 7.918428 3.469818 10.538762 7.732039 48 H 6.095214 6.952801 4.188045 11.338034 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380491 1.552108 0.000000 14 C 4.801649 2.546742 1.563647 0.000000 15 C 5.891897 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975743 2.527323 1.506669 2.481833 17 C 7.229026 4.805509 4.827543 3.916472 4.667651 18 C 6.667983 4.391122 4.281424 3.673975 4.351633 19 C 10.330475 8.961174 8.939244 8.924430 9.274604 20 C 7.366243 5.365351 5.294166 4.938757 5.488070 21 C 8.345183 6.398565 6.530819 6.145086 6.774875 22 C 9.214902 7.475271 7.596888 7.342407 7.890602 23 C 9.213371 7.668136 7.634503 7.542099 7.939738 24 C 8.334268 6.830331 6.609519 6.601393 6.880586 25 C 7.367926 5.636572 5.356560 5.241281 5.570702 26 C 3.313427 2.514658 1.525440 2.537089 3.000442 27 C 3.711277 3.579587 2.535115 3.621904 3.666177 28 C 4.379457 4.715226 3.805638 4.765443 4.658600 29 C 4.705266 5.072305 4.346934 5.118572 5.099418 30 C 4.392307 4.384548 3.843940 4.416956 4.642287 31 C 3.702388 3.103889 2.557425 3.121707 3.620388 32 H 3.128339 4.456548 5.220774 6.623067 7.623292 33 H 1.080487 2.867039 3.580539 4.883182 5.917521 34 H 4.326820 2.644620 1.931329 2.507982 3.107117 35 H 4.933358 2.744576 2.164613 1.092171 2.154603 36 H 8.153275 5.766489 5.886865 4.952380 5.664555 37 H 8.588654 6.546967 6.816522 6.306897 7.048971 38 H 10.048999 8.333732 8.556322 8.272489 8.869299 39 H 8.581161 7.288585 6.952890 7.078245 7.222976 40 H 6.822796 5.152618 4.643091 4.617562 4.797647 41 H 3.979958 3.821845 2.729825 3.865832 3.819175 42 H 5.535998 6.119007 5.429691 6.169035 6.063395 43 H 5.047554 5.061102 4.689136 5.087620 5.353324 44 H 2.737433 1.090178 2.183709 2.824583 4.234389 45 H 3.301971 1.089541 2.177438 2.730622 4.176339 46 H 6.050629 4.215427 2.777059 2.167138 1.091028 47 H 6.849809 4.714548 3.512396 2.173207 1.092111 48 H 5.885036 4.246415 2.832495 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718347 3.028923 2.501465 3.717648 1.398531 22 C 5.973391 4.403681 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540148 4.932862 3.762615 2.453798 2.418187 25 C 4.158407 3.753223 2.486497 3.719713 1.397670 26 C 3.869845 6.254709 5.768849 10.311382 6.779077 27 C 4.880529 7.249789 6.575020 10.562593 7.396993 28 C 6.130258 8.536178 7.923465 11.900648 8.774654 29 C 6.575740 8.987571 8.560700 12.938544 9.562233 30 C 5.867738 8.211904 7.964554 12.743811 9.100189 31 C 4.528019 6.853830 6.612096 11.496475 7.769604 32 H 6.742756 7.914490 7.011093 8.798111 7.081402 33 H 5.746390 7.658077 7.228177 11.255275 8.074447 34 H 2.474105 4.225373 3.211212 7.113465 3.810178 35 H 2.119766 4.262939 4.330782 9.802264 5.703119 36 H 3.490692 1.079139 2.203808 6.596898 2.931258 37 H 4.821501 2.743982 2.723853 4.582883 2.157278 38 H 6.860833 5.069340 4.645772 2.670527 3.401931 39 H 6.182217 5.870253 4.631730 2.672863 3.401049 40 H 3.778544 4.019614 2.684242 4.593212 2.146478 41 H 4.904322 7.156602 6.307584 9.811083 6.943515 42 H 7.639392 10.053117 9.636627 13.957833 10.632570 43 H 6.506231 8.763122 8.656874 13.628133 9.867355 44 H 3.400081 5.170457 5.022240 9.879294 6.135977 45 H 2.558891 3.943969 3.543064 8.124853 4.482528 46 H 2.770012 4.799541 4.202644 8.595157 5.103880 47 H 2.686103 4.466794 4.388923 9.434090 5.580483 48 H 3.436651 5.700048 5.408251 10.257258 6.537445 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042183 9.084488 9.045283 7.945187 6.735484 27 C 8.719922 9.630793 9.394178 8.181398 7.095208 28 C 10.100111 11.012916 10.754784 9.521525 8.457582 29 C 10.849743 11.861596 11.730242 10.552627 9.408179 30 C 10.321261 11.431526 11.461753 10.378843 9.147446 31 C 8.966252 10.098738 10.187345 9.154948 7.893515 32 H 7.840284 8.276752 8.007473 7.256963 6.763300 33 H 9.082893 10.036269 10.088878 9.190212 8.144463 34 H 5.130276 6.017326 5.859945 4.746449 3.564708 35 H 6.797616 8.066596 8.396719 7.543984 6.170928 36 H 2.929312 4.245972 5.259982 5.268288 4.272704 37 H 1.084137 2.132386 3.384096 3.865752 3.395237 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285342 9.081947 8.713668 7.448304 6.463007 42 H 11.926860 12.928185 12.768841 11.571004 10.447686 43 H 11.040666 12.203085 12.317367 11.281495 10.017638 44 H 7.090708 8.244579 8.557832 7.787055 6.556670 45 H 5.413384 6.511676 6.812642 6.099664 4.913866 46 H 6.457845 7.445114 7.323666 6.167783 4.937649 47 H 6.776734 7.932038 8.084704 7.119826 5.807990 48 H 7.837834 8.941694 8.944266 7.835617 6.553102 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660983 5.655549 6.493296 7.263074 7.268239 33 H 3.139874 3.619064 4.026075 4.049343 3.616195 34 H 3.201537 3.615003 4.998084 5.879701 5.637723 35 H 2.758636 4.033982 4.985815 5.040567 4.088533 36 H 7.308525 8.324964 9.605878 10.026601 9.206678 37 H 8.337259 9.154971 10.520279 11.155480 10.503004 38 H 10.059560 10.651268 12.034942 12.853437 12.376982 39 H 8.172588 8.225678 9.514347 10.638512 10.605620 40 H 5.921380 6.165210 7.505964 8.506564 8.338144 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726119 3.969150 4.899076 4.952536 4.021218 45 H 3.460110 4.490119 5.708638 6.124916 5.416833 46 H 3.319207 3.651108 4.734086 5.440782 5.224100 47 H 4.011040 4.727886 5.640800 5.965560 5.414586 48 H 2.674017 3.196305 3.933211 4.245560 3.861648 31 32 33 34 35 31 C 0.000000 32 H 6.516395 0.000000 33 H 3.128579 4.158446 0.000000 34 H 4.437025 4.934864 4.911511 0.000000 35 H 2.822058 7.124887 4.814848 3.506071 0.000000 36 H 7.851669 8.718825 8.589388 5.264568 5.207350 37 H 9.126884 8.297967 9.263183 5.657309 6.806048 38 H 11.029168 9.025722 10.875250 7.038939 8.934040 39 H 9.456523 7.310843 9.459528 5.028764 8.083674 40 H 7.142071 6.411532 7.557782 2.781620 5.630655 41 H 3.363022 5.301007 4.159850 3.175949 4.518452 42 H 3.383933 8.049198 4.813686 6.931872 6.047469 43 H 2.131760 8.058596 4.140113 6.556103 4.556135 44 H 2.785537 5.155751 2.705620 3.635897 2.578559 45 H 4.092607 4.583711 3.796954 2.550770 3.021598 46 H 4.245170 7.382251 6.227255 2.679909 3.059485 47 H 4.435595 8.574534 6.849001 3.916086 2.519363 48 H 3.077756 7.890654 5.746825 3.777892 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318235 0.000000 38 H 4.710406 2.458445 0.000000 39 H 6.280012 4.949500 4.293819 0.000000 40 H 4.740655 4.289741 4.949694 2.472888 0.000000 41 H 8.232532 8.831806 10.124630 7.389892 5.487414 42 H 11.088046 12.237900 13.925099 11.616303 9.525981 43 H 9.708395 11.138134 13.116456 11.561536 9.251118 44 H 6.066311 7.098681 9.049533 8.302184 6.116837 45 H 4.852502 5.510503 7.327780 6.672210 4.604584 46 H 5.807949 6.890402 8.470671 6.393370 4.055642 47 H 5.354500 6.961475 8.862535 7.537742 5.147844 48 H 6.693431 8.112305 9.930214 8.103169 5.716242 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458665 5.951105 4.496246 0.000000 45 H 4.572982 7.182439 6.060079 1.771719 0.000000 46 H 3.492034 6.395906 6.057943 4.764046 4.401443 47 H 4.896173 6.880267 5.993625 4.925798 4.822364 48 H 3.557666 5.141868 4.557526 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724175 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5207299261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000016 0.000009 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2868 34. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000331 -0.000000550 -0.000000533 2 9 0.000000052 -0.000000041 -0.000000194 3 9 0.000000803 0.000000786 0.000000312 4 8 0.000000328 0.000000142 0.000000151 5 7 -0.000000306 0.000000459 0.000000554 6 7 -0.000000444 0.000000219 0.000000317 7 7 -0.000000154 0.000000566 0.000000612 8 7 -0.000000211 -0.000000079 -0.000000335 9 7 -0.000000328 -0.000000184 0.000000136 10 6 -0.000000539 0.000000266 0.000000966 11 6 -0.000000791 -0.000000237 0.000000557 12 6 -0.000000027 0.000000079 0.000000068 13 6 -0.000000121 0.000000111 0.000000121 14 6 0.000000220 -0.000000031 -0.000000300 15 6 0.000000359 -0.000000048 -0.000000382 16 6 0.000000354 -0.000000481 -0.000000129 17 6 -0.000000248 -0.000000623 -0.000000567 18 6 -0.000000006 -0.000000385 -0.000000465 19 6 -0.000000689 0.000000027 -0.000000307 20 6 -0.000000235 -0.000000330 -0.000000274 21 6 -0.000000385 -0.000000644 -0.000000094 22 6 -0.000000370 -0.000000575 -0.000000288 23 6 -0.000000116 -0.000000350 0.000000069 24 6 -0.000000130 0.000000003 0.000000154 25 6 0.000000216 -0.000000141 -0.000000163 26 6 0.000000332 0.000000205 0.000000059 27 6 0.000000450 0.000000412 0.000000241 28 6 0.000000401 0.000000666 0.000000409 29 6 0.000000547 0.000000513 0.000000110 30 6 0.000000369 0.000000300 0.000000120 31 6 0.000000260 0.000000171 -0.000000063 32 1 -0.000000518 0.000000480 0.000000874 33 1 -0.000000218 0.000000375 0.000000485 34 1 0.000000144 0.000000142 -0.000000055 35 1 0.000000099 -0.000000254 -0.000000291 36 1 -0.000000347 -0.000000785 -0.000000611 37 1 -0.000000537 -0.000000784 -0.000000344 38 1 -0.000000675 -0.000000647 -0.000000264 39 1 0.000000047 0.000000191 0.000000052 40 1 0.000000167 0.000000057 -0.000000007 41 1 0.000000419 0.000000552 0.000000269 42 1 0.000000630 0.000000650 0.000000258 43 1 0.000000320 0.000000236 0.000000014 44 1 -0.000000270 -0.000000183 0.000000115 45 1 -0.000000373 -0.000000160 -0.000000024 46 1 0.000000610 0.000000071 -0.000000309 47 1 0.000000621 -0.000000177 -0.000000607 48 1 0.000000626 0.000000009 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000966 RMS 0.000000388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000600 RMS 0.000000137 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 13 102 DE= 4.59D-11 DEPred=-1.48D-11 R=-3.10D+00 Trust test=-3.10D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 -1 Eigenvalues --- 0.00167 0.00277 0.00329 0.00374 0.00792 Eigenvalues --- 0.01012 0.01205 0.01442 0.01643 0.01728 Eigenvalues --- 0.01827 0.01951 0.01987 0.02124 0.02132 Eigenvalues --- 0.02177 0.02182 0.02213 0.02226 0.02232 Eigenvalues --- 0.02238 0.02248 0.02250 0.02264 0.02274 Eigenvalues --- 0.02283 0.02298 0.02304 0.02332 0.02393 Eigenvalues --- 0.02514 0.02624 0.02764 0.03285 0.03542 Eigenvalues --- 0.04376 0.04782 0.04955 0.05132 0.05489 Eigenvalues --- 0.05603 0.05708 0.05999 0.06539 0.06993 Eigenvalues --- 0.07464 0.08238 0.09122 0.09550 0.12773 Eigenvalues --- 0.15572 0.15847 0.15936 0.15995 0.16001 Eigenvalues --- 0.16001 0.16002 0.16006 0.16010 0.16023 Eigenvalues --- 0.16040 0.16089 0.16895 0.17422 0.17594 Eigenvalues --- 0.19167 0.19831 0.21324 0.22036 0.22275 Eigenvalues --- 0.22868 0.23022 0.23443 0.23623 0.23747 Eigenvalues --- 0.24140 0.24670 0.24959 0.25006 0.25102 Eigenvalues --- 0.25189 0.25507 0.25873 0.26372 0.27196 Eigenvalues --- 0.28322 0.28988 0.29510 0.30487 0.31191 Eigenvalues --- 0.32807 0.34122 0.34336 0.34597 0.34732 Eigenvalues --- 0.34913 0.34998 0.35077 0.35268 0.35482 Eigenvalues --- 0.35533 0.35568 0.35593 0.35660 0.35684 Eigenvalues --- 0.35931 0.36002 0.36108 0.36450 0.37679 Eigenvalues --- 0.39386 0.39934 0.41042 0.42779 0.42933 Eigenvalues --- 0.43428 0.44233 0.46098 0.46305 0.46974 Eigenvalues --- 0.47239 0.47287 0.47602 0.48009 0.48334 Eigenvalues --- 0.48540 0.49151 0.50269 0.52006 0.52417 Eigenvalues --- 0.53133 0.53968 0.55624 0.59730 0.63417 Eigenvalues --- 0.67252 1.13509 1.31403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.89023574D-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: 0.22302 0.77698 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 0.00000 2.61050 R15 2.18624 0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 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-0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D98 -3.13546 -0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13864 0.00000 0.00000 -0.00000 0.00000 3.13864 D100 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 -0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 -0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 0.00000 -0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 -0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 -0.00000 0.00000 -0.00000 -3.13786 D108 0.00031 0.00000 -0.00000 0.00000 -0.00000 0.00030 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 -0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 -0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D116 3.14044 0.00000 -0.00000 0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 -0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 -0.00000 0.00000 3.14105 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=-7.424612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972945 7.928207 6.664835 2 9 0 -2.016161 10.804512 2.820272 3 9 0 2.344733 9.414238 -0.075979 4 8 0 1.087825 8.427466 4.442849 5 7 0 1.127864 11.183917 5.098873 6 7 0 2.113234 10.903746 5.981230 7 7 0 2.743703 12.571481 4.596202 8 7 0 -0.486053 7.382797 6.488523 9 7 0 3.760038 4.253319 12.002153 10 6 0 3.054927 11.759022 5.639458 11 6 0 1.526704 12.177243 4.283543 12 6 0 -0.105712 10.428688 5.104397 13 6 0 -0.056825 9.192873 4.166628 14 6 0 -1.345885 8.330520 4.365780 15 6 0 -1.351015 7.105468 3.440792 16 6 0 -1.469451 7.876117 5.796968 17 6 0 -2.189796 7.236965 8.030572 18 6 0 -0.870082 7.019976 7.764923 19 6 0 2.981400 4.724907 11.288180 20 6 0 0.124259 6.439270 8.684711 21 6 0 -0.111577 6.383550 10.062087 22 6 0 0.818886 5.820945 10.917632 23 6 0 2.013441 5.307991 10.404199 24 6 0 2.263992 5.367314 9.031243 25 6 0 1.324884 5.929102 8.183002 26 6 0 0.055933 9.654895 2.717218 27 6 0 1.166444 9.314380 1.949500 28 6 0 1.262914 9.758384 0.642232 29 6 0 0.289383 10.541639 0.048763 30 6 0 -0.823596 10.889376 0.803621 31 6 0 -0.916902 10.443660 2.108420 32 1 0 3.998569 11.804289 6.164314 33 1 0 0.904298 12.576080 3.495514 34 1 0 0.953507 8.014716 5.316066 35 1 0 -2.208347 8.957927 4.130497 36 1 0 -2.739659 7.013067 8.931716 37 1 0 -1.023492 6.799319 10.475488 38 1 0 0.630551 5.783555 11.984232 39 1 0 3.191715 4.971148 8.635006 40 1 0 1.514451 5.971034 7.117710 41 1 0 1.950169 8.707155 2.381132 42 1 0 0.405461 10.868385 -0.977348 43 1 0 -1.620076 11.499988 0.395493 44 1 0 -0.926498 11.086836 4.818669 45 1 0 -0.258428 10.105042 6.133489 46 1 0 -0.459436 6.501160 3.614691 47 1 0 -2.233424 6.489518 3.626984 48 1 0 -1.363284 7.411821 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895839 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655785 4.232946 4.793052 0.000000 5 N 5.465210 3.901393 5.602823 2.833724 0.000000 6 N 5.932147 5.201288 6.241955 3.090314 1.352036 7 N 7.649791 5.378885 5.653020 4.465233 2.188366 8 N 2.552095 5.244562 7.431876 2.784458 4.357106 9 N 9.344775 12.672393 13.210581 9.039209 10.129995 10 C 7.215385 5.880036 6.218408 4.049769 2.082438 11 C 6.631117 4.071541 5.225782 3.778733 1.345561 12 C 4.111982 3.001381 5.819801 2.422203 1.446413 13 C 4.042793 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875741 2.436859 3.846912 15 C 3.701622 3.809251 5.599702 2.949532 5.052507 16 C 1.736779 4.211307 7.169751 2.945723 4.263206 17 C 1.719412 6.317023 9.540369 5.003183 5.931286 18 C 2.541085 6.331334 8.806093 4.104949 5.332731 19 C 8.190889 11.560392 12.310128 8.009564 9.135749 20 C 3.986164 7.617636 9.514758 4.782758 6.031345 21 C 4.702628 8.695760 10.862731 6.098524 7.015214 22 C 6.074934 9.921728 11.666167 6.984919 7.919274 23 C 6.761096 10.196342 11.260779 6.791582 7.966005 24 C 6.291547 9.298333 9.966223 5.639260 7.112467 25 C 4.977206 7.980669 9.022030 4.504083 6.096207 26 C 5.266805 2.371879 3.619181 2.355671 3.026421 27 C 6.425761 3.620458 2.345400 2.647563 3.662679 28 C 7.587081 4.073153 1.343353 4.030718 4.681029 29 C 7.825932 3.614677 2.347564 4.941176 5.159378 30 C 6.909562 2.344417 3.603893 4.791504 4.726959 31 C 5.596046 1.358424 4.058273 3.678794 3.697548 32 H 7.992280 6.954073 6.883950 4.778996 3.124255 33 H 6.832301 3.481879 4.982736 4.259357 2.135149 34 H 4.152552 4.778166 5.741805 0.975147 3.181416 35 H 2.840389 2.272334 6.215561 3.353163 4.125904 36 H 2.455739 7.228296 10.618627 6.066307 6.858892 37 H 4.426718 8.696511 11.380518 6.595548 7.263678 38 H 6.773530 10.779298 12.710978 8.004488 8.764667 39 H 7.115392 9.744806 9.815278 5.826377 7.440579 40 H 4.916538 7.368562 8.018365 3.656631 5.603508 41 H 6.572208 4.508162 2.587091 2.252230 3.767845 42 H 8.857835 4.504470 2.586076 5.983498 6.127144 43 H 7.341153 2.553453 4.504704 5.757969 5.456451 44 H 4.192042 2.293614 6.120141 3.357229 2.075655 45 H 3.519878 3.815270 6.768393 2.735858 2.038678 46 H 4.202091 4.644710 5.474526 2.605862 5.162415 47 H 3.441693 4.395129 6.574606 3.930899 5.958363 48 H 4.593706 3.481200 4.884394 3.352519 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405760 6.398019 0.000000 9 N 9.120947 11.183598 7.630402 0.000000 10 C 1.317228 1.358431 5.693048 9.864920 0.000000 11 C 2.201806 1.316914 5.647995 11.285092 2.085397 12 C 2.432743 3.601248 3.367183 10.032858 3.470694 13 C 3.305907 4.409362 2.975199 10.018138 4.293873 14 C 4.603985 5.896064 2.478615 10.050285 5.722240 15 C 5.734262 6.926686 3.180209 10.370849 6.775103 16 C 4.694265 6.421755 1.299494 8.886875 5.964206 17 C 6.013415 8.036875 2.302590 7.750879 7.326223 18 C 5.212045 7.342986 1.381418 6.859046 6.510135 19 C 8.191183 10.315415 6.490324 1.156906 9.021764 20 C 5.585372 7.821854 2.466975 5.385415 6.794272 21 C 6.483468 8.736076 3.729489 4.826090 7.647359 22 C 7.202658 9.446435 4.874347 3.504855 8.253470 23 C 7.133379 9.328687 5.087712 2.591600 8.087228 24 C 6.322768 8.473472 4.253275 3.507912 7.278991 25 C 5.496943 7.681105 2.874714 4.829508 6.591709 26 C 4.055353 4.388753 4.436093 11.362545 4.686235 27 C 4.435915 4.483468 5.202354 11.549758 4.812321 28 C 5.526282 5.073472 6.548391 12.868146 5.673282 29 C 6.217050 5.551859 7.214575 13.945320 6.355007 30 C 5.952546 5.471633 6.687910 13.800510 6.259756 31 C 4.938832 4.910876 5.360953 12.572989 5.474836 32 H 2.097375 2.149941 6.306071 9.547482 1.080732 33 H 3.230636 2.143583 6.153159 12.238730 3.144724 34 H 3.183380 4.948445 1.961201 8.168751 4.305853 35 H 5.087975 6.147962 3.317773 10.941569 6.150215 36 H 6.884281 8.930840 3.344343 7.699990 8.181704 37 H 6.847169 9.059559 4.065117 5.629830 8.038615 38 H 8.028122 10.253016 5.831569 3.483623 9.046544 39 H 6.587972 8.618452 4.893814 3.489406 7.420731 40 H 5.097233 7.171817 2.528036 5.643668 6.169206 41 H 4.220463 4.524295 4.955780 10.755293 4.599029 42 H 7.165162 6.279520 8.287542 14.949239 7.182968 43 H 6.744891 6.151147 7.440584 14.702871 7.030072 44 H 3.259607 3.965354 4.086846 10.966450 4.120349 45 H 2.507169 4.178440 2.754720 9.210426 3.736046 46 H 5.621556 6.933415 3.006144 9.654339 6.640447 47 H 6.627316 7.918424 3.469820 10.538768 7.732035 48 H 6.095217 6.952799 4.188048 11.338040 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380488 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891893 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975745 2.527324 1.506669 2.481832 17 C 7.229035 4.805518 4.827546 3.916472 4.667646 18 C 6.667983 4.391126 4.281425 3.673975 4.351634 19 C 10.330459 8.961169 8.939241 8.924431 9.274609 20 C 7.366238 5.365351 5.294166 4.938757 5.488072 21 C 8.345204 6.398584 6.530830 6.145090 6.774874 22 C 9.214916 7.475285 7.596896 7.342410 7.890602 23 C 9.213358 7.668132 7.634501 7.542100 7.939743 24 C 8.334229 6.830309 6.609506 6.601390 6.880595 25 C 7.367888 5.636549 5.356545 5.241278 5.570711 26 C 3.313424 2.514659 1.525440 2.537089 3.000441 27 C 3.711271 3.579587 2.535115 3.621904 3.666176 28 C 4.379453 4.715227 3.805638 4.765442 4.658598 29 C 4.705266 5.072306 4.346934 5.118572 5.099416 30 C 4.392308 4.384549 3.843940 4.416956 4.642284 31 C 3.702389 3.103890 2.557425 3.121708 3.620387 32 H 3.128339 4.456548 5.220772 6.623064 7.623289 33 H 1.080487 2.867039 3.580536 4.883181 5.917519 34 H 4.326811 2.644619 1.931329 2.507983 3.107121 35 H 4.933358 2.744575 2.164613 1.092171 2.154604 36 H 8.153287 5.766499 5.886868 4.952380 5.664549 37 H 8.588699 6.547003 6.816543 6.306905 7.048967 38 H 10.049027 8.333755 8.556335 8.272494 8.869296 39 H 8.581101 7.288550 6.952868 7.078240 7.222989 40 H 6.822733 5.152576 4.643064 4.617556 4.797662 41 H 3.979950 3.821845 2.729824 3.865831 3.819175 42 H 5.535998 6.119008 5.429691 6.169035 6.063392 43 H 5.047557 5.061103 4.689136 5.087621 5.353322 44 H 2.737435 1.090178 2.183709 2.824584 4.234390 45 H 3.301972 1.089541 2.177438 2.730620 4.176339 46 H 6.050623 4.215427 2.777057 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885034 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718349 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540147 4.932866 3.762616 2.453798 2.418188 25 C 4.158405 3.753227 2.486497 3.719712 1.397670 26 C 3.869846 6.254711 5.768850 10.311378 6.779077 27 C 4.880528 7.249789 6.575020 10.562588 7.396991 28 C 6.130257 8.536178 7.923464 11.900642 8.774652 29 C 6.575740 8.987573 8.560701 12.938539 9.562232 30 C 5.867740 8.211908 7.964556 12.743808 9.100190 31 C 4.528021 6.853834 6.612098 11.496473 7.769605 32 H 6.742753 7.914494 7.011089 8.798084 7.081391 33 H 5.746392 7.658088 7.228179 11.255261 8.074445 34 H 2.474106 4.225375 3.211213 7.113462 3.810177 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821506 2.743977 2.723855 4.582882 2.157278 38 H 6.860836 5.069338 4.645773 2.670527 3.401931 39 H 6.182214 5.870257 4.631731 2.672863 3.401049 40 H 3.778541 4.019620 2.684243 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811077 6.943512 42 H 7.639393 10.053119 9.636627 13.957828 10.632569 43 H 6.506233 8.763126 8.656876 13.628130 9.867356 44 H 3.400086 5.170469 5.022246 9.879290 6.135979 45 H 2.558892 3.943979 3.543068 8.124849 4.482529 46 H 2.770012 4.799537 4.202645 8.595164 5.103884 47 H 2.686101 4.466785 4.388921 9.434095 5.580484 48 H 3.436651 5.700044 5.408252 10.257264 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042193 9.084496 9.045280 7.945174 6.735470 27 C 8.719930 9.630799 9.394174 8.181383 7.095192 28 C 10.100119 11.012922 10.754780 9.521510 8.457568 29 C 10.849753 11.861603 11.730238 10.552614 9.408166 30 C 10.321271 11.431534 11.461751 10.378831 9.147434 31 C 8.966263 10.098747 10.187343 9.154936 7.893502 32 H 7.840303 8.276764 8.007450 7.256906 6.763247 33 H 9.082914 10.036284 10.088868 9.190178 8.144430 34 H 5.130285 6.017334 5.859942 4.746436 3.564692 35 H 6.797620 8.066599 8.396718 7.543980 6.170924 36 H 2.929307 4.245970 5.259986 5.268295 4.272711 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285349 9.081952 8.713663 7.448288 6.462991 42 H 11.926870 12.928192 12.768837 11.570991 10.447673 43 H 11.040677 12.203093 12.317365 11.281483 10.017627 44 H 7.090729 8.244594 8.557829 7.787036 6.556651 45 H 5.413405 6.511691 6.812640 6.099643 4.913843 46 H 6.457844 7.445116 7.323673 6.167795 4.937662 47 H 6.776726 7.932032 8.084708 7.119839 5.808004 48 H 7.837834 8.941696 8.944271 7.835626 6.553110 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660984 5.655549 6.493298 7.263078 7.268244 33 H 3.139870 3.619056 4.026069 4.049340 3.616196 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985817 5.040570 4.088536 36 H 7.308527 8.324964 9.605879 10.026603 9.206682 37 H 8.337279 9.154989 10.520297 11.155500 10.503025 38 H 10.059573 10.651280 12.034954 12.853450 12.376996 39 H 8.172565 8.225653 9.514323 10.638489 10.605599 40 H 5.921354 6.165182 7.505938 8.506540 8.338122 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899075 4.952536 4.021218 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319203 3.651103 4.734080 5.440776 5.224095 47 H 4.011040 4.727885 5.640799 5.965559 5.414586 48 H 2.674017 3.196307 3.933211 4.245559 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516398 0.000000 33 H 3.128580 4.158445 0.000000 34 H 4.437025 4.934854 4.911504 0.000000 35 H 2.822060 7.124885 4.814850 3.506072 0.000000 36 H 7.851674 8.718832 8.589402 5.264570 5.207349 37 H 9.126906 8.298014 9.263227 5.657327 6.806055 38 H 11.029182 9.025754 10.875278 7.038950 8.934044 39 H 9.456503 7.310756 9.459474 5.028742 8.083667 40 H 7.142048 6.411448 7.557726 2.781585 5.630648 41 H 3.363022 5.301004 4.159841 3.175948 4.518453 42 H 3.383933 8.049203 4.813684 6.931872 6.047472 43 H 2.131760 8.058601 4.140116 6.556103 4.556137 44 H 2.785538 5.155752 2.705624 3.635896 2.578560 45 H 4.092607 4.583712 3.796956 2.550770 3.021594 46 H 4.245166 7.382246 6.227248 2.679913 3.059485 47 H 4.435595 8.574529 6.849000 3.916089 2.519364 48 H 3.077754 7.890654 5.746823 3.777897 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318221 0.000000 38 H 4.710400 2.458444 0.000000 39 H 6.280021 4.949500 4.293819 0.000000 40 H 4.740665 4.289742 4.949694 2.472887 0.000000 41 H 8.232531 8.831823 10.124641 7.389866 5.487383 42 H 11.088048 12.237919 13.925112 11.616280 9.525958 43 H 9.708400 11.138155 13.116471 11.561516 9.251097 44 H 6.066325 7.098719 9.049557 8.302153 6.116801 45 H 4.852514 5.510543 7.327805 6.672177 4.604543 46 H 5.807944 6.890398 8.470670 6.393387 4.055663 47 H 5.354490 6.961459 8.862524 7.537762 5.147869 48 H 6.693425 8.112303 9.930214 8.103181 5.716255 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951105 4.496247 0.000000 45 H 4.572983 7.182440 6.060079 1.771719 0.000000 46 H 3.492030 6.395899 6.057937 4.764046 4.401444 47 H 4.896172 6.880266 5.993625 4.925799 4.822363 48 H 3.557670 5.141866 4.557522 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209282085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 3.40D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3517 3439. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000033 -0.000000597 -0.000000576 2 9 0.000000099 -0.000000086 -0.000000147 3 9 0.000000705 0.000000838 0.000000395 4 8 0.000000181 0.000000213 0.000000075 5 7 -0.000000403 0.000000253 0.000000335 6 7 -0.000000268 0.000000065 0.000000623 7 7 -0.000000605 0.000000368 0.000000780 8 7 0.000000053 -0.000000253 -0.000000209 9 7 -0.000000336 -0.000000185 0.000000133 10 6 -0.000000529 0.000000451 0.000000682 11 6 -0.000000163 0.000000386 0.000000445 12 6 -0.000000307 -0.000000096 0.000000122 13 6 0.000000102 0.000000073 0.000000007 14 6 0.000000204 -0.000000137 -0.000000251 15 6 0.000000504 -0.000000039 -0.000000404 16 6 -0.000000095 -0.000000220 -0.000000437 17 6 -0.000000137 -0.000000620 -0.000000545 18 6 -0.000000186 -0.000000443 -0.000000154 19 6 -0.000000406 -0.000000155 -0.000000035 20 6 -0.000000185 -0.000000336 -0.000000306 21 6 -0.000000388 -0.000000523 -0.000000307 22 6 -0.000000405 -0.000000489 -0.000000188 23 6 -0.000000272 -0.000000255 -0.000000077 24 6 -0.000000113 -0.000000068 -0.000000013 25 6 -0.000000035 -0.000000135 -0.000000048 26 6 0.000000257 0.000000240 0.000000068 27 6 0.000000430 0.000000461 0.000000202 28 6 0.000000577 0.000000600 0.000000256 29 6 0.000000523 0.000000537 0.000000183 30 6 0.000000361 0.000000297 0.000000063 31 6 0.000000179 0.000000180 0.000000026 32 1 -0.000000593 0.000000444 0.000000884 33 1 -0.000000275 0.000000251 0.000000522 34 1 0.000000093 0.000000098 0.000000063 35 1 0.000000147 -0.000000231 -0.000000339 36 1 -0.000000302 -0.000000783 -0.000000620 37 1 -0.000000518 -0.000000679 -0.000000367 38 1 -0.000000596 -0.000000594 -0.000000227 39 1 0.000000015 0.000000092 0.000000081 40 1 0.000000116 -0.000000003 -0.000000085 41 1 0.000000444 0.000000535 0.000000265 42 1 0.000000639 0.000000649 0.000000241 43 1 0.000000342 0.000000219 0.000000000 44 1 -0.000000264 -0.000000112 0.000000059 45 1 -0.000000328 -0.000000151 0.000000100 46 1 0.000000576 0.000000065 -0.000000320 47 1 0.000000571 -0.000000184 -0.000000588 48 1 0.000000624 0.000000059 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000884 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000025 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 13 103 DE= -5.41D-11 DEPred=-7.42D-11 R= 7.29D-01 Trust test= 7.29D-01 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 1 Eigenvalues --- 0.00248 0.00294 0.00330 0.00408 0.00790 Eigenvalues --- 0.01013 0.01210 0.01433 0.01640 0.01667 Eigenvalues --- 0.01826 0.01950 0.01985 0.02124 0.02131 Eigenvalues --- 0.02177 0.02183 0.02213 0.02226 0.02233 Eigenvalues --- 0.02238 0.02248 0.02251 0.02264 0.02275 Eigenvalues --- 0.02286 0.02296 0.02303 0.02330 0.02374 Eigenvalues --- 0.02513 0.02605 0.02752 0.03284 0.03543 Eigenvalues --- 0.04333 0.04798 0.04976 0.05130 0.05486 Eigenvalues --- 0.05597 0.05696 0.05991 0.06535 0.06894 Eigenvalues --- 0.07373 0.08239 0.09151 0.09482 0.12746 Eigenvalues --- 0.15508 0.15868 0.15937 0.15997 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16011 0.16019 Eigenvalues --- 0.16037 0.16081 0.16917 0.17397 0.17701 Eigenvalues --- 0.19193 0.19772 0.21330 0.22034 0.22284 Eigenvalues --- 0.22802 0.23048 0.23426 0.23600 0.23704 Eigenvalues --- 0.24105 0.24671 0.24953 0.25005 0.25095 Eigenvalues --- 0.25176 0.25495 0.25875 0.26243 0.26926 Eigenvalues --- 0.28220 0.28972 0.29508 0.30463 0.31179 Eigenvalues --- 0.32806 0.34036 0.34317 0.34599 0.34729 Eigenvalues --- 0.34830 0.35006 0.35077 0.35157 0.35481 Eigenvalues --- 0.35533 0.35567 0.35592 0.35658 0.35671 Eigenvalues --- 0.35924 0.35981 0.36105 0.36379 0.37740 Eigenvalues --- 0.39392 0.39819 0.40835 0.42698 0.42883 Eigenvalues --- 0.43418 0.44103 0.45890 0.46102 0.46969 Eigenvalues --- 0.47193 0.47293 0.47595 0.47958 0.48243 Eigenvalues --- 0.48494 0.48989 0.50195 0.52014 0.52383 Eigenvalues --- 0.53139 0.53971 0.55625 0.59749 0.63465 Eigenvalues --- 0.66786 1.13565 1.31375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.40301118D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.93803 0.06197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 -0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 -0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 -0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 -0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 -0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 -0.00000 0.00000 2.10699 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 -0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 -0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 -0.00000 -0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 0.00000 -0.00000 0.00000 0.00000 1.85277 A18 1.92415 -0.00000 -0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 -0.00000 0.00000 1.91854 A22 1.92441 0.00000 -0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 -0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 0.00000 -0.00000 0.00000 0.00000 1.91267 A26 1.92729 0.00000 -0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 -0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 -0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 0.00000 -0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 0.00000 -0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 -0.00000 0.00000 -0.00000 1.93297 A36 1.89728 0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 -0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 -0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 0.00000 -0.00000 0.00000 0.00000 1.92843 A43 2.11136 -0.00000 0.00000 -0.00000 0.00000 2.11136 A44 2.24314 -0.00000 -0.00000 0.00000 -0.00000 2.24314 A45 1.99026 -0.00000 0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 0.00000 -0.00000 0.00000 0.00000 2.20697 A48 2.11367 -0.00000 -0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A50 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A52 2.09684 0.00000 -0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.836012D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972944 7.928209 6.664836 2 9 0 -2.016160 10.804512 2.820272 3 9 0 2.344734 9.414238 -0.075978 4 8 0 1.087826 8.427466 4.442850 5 7 0 1.127864 11.183919 5.098872 6 7 0 2.113236 10.903749 5.981226 7 7 0 2.743698 12.571486 4.596198 8 7 0 -0.486053 7.382796 6.488524 9 7 0 3.760036 4.253314 12.002153 10 6 0 3.054926 11.759027 5.639453 11 6 0 1.526701 12.177246 4.283541 12 6 0 -0.105711 10.428688 5.104398 13 6 0 -0.056824 9.192873 4.166629 14 6 0 -1.345884 8.330520 4.365780 15 6 0 -1.351013 7.105467 3.440793 16 6 0 -1.469450 7.876117 5.796969 17 6 0 -2.189795 7.236967 8.030573 18 6 0 -0.870082 7.019976 7.764924 19 6 0 2.981398 4.724903 11.288180 20 6 0 0.124259 6.439270 8.684712 21 6 0 -0.111578 6.383550 10.062088 22 6 0 0.818886 5.820944 10.917633 23 6 0 2.013440 5.307988 10.404199 24 6 0 2.263990 5.367311 9.031244 25 6 0 1.324882 5.929100 8.183002 26 6 0 0.055934 9.654895 2.717219 27 6 0 1.166445 9.314380 1.949500 28 6 0 1.262915 9.758385 0.642232 29 6 0 0.289384 10.541639 0.048764 30 6 0 -0.823596 10.889376 0.803622 31 6 0 -0.916902 10.443660 2.108421 32 1 0 3.998569 11.804296 6.164307 33 1 0 0.904292 12.576081 3.495513 34 1 0 0.953508 8.014716 5.316066 35 1 0 -2.208346 8.957927 4.130496 36 1 0 -2.739658 7.013070 8.931718 37 1 0 -1.023491 6.799321 10.475489 38 1 0 0.630551 5.783554 11.984233 39 1 0 3.191712 4.971143 8.635006 40 1 0 1.514450 5.971031 7.117710 41 1 0 1.950170 8.707155 2.381132 42 1 0 0.405461 10.868386 -0.977348 43 1 0 -1.620076 11.499988 0.395494 44 1 0 -0.926499 11.086835 4.818671 45 1 0 -0.258426 10.105041 6.133490 46 1 0 -0.459434 6.501160 3.614693 47 1 0 -2.233422 6.489518 3.626985 48 1 0 -1.363282 7.411819 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895837 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655785 4.232946 4.793052 0.000000 5 N 5.465209 3.901391 5.602822 2.833725 0.000000 6 N 5.932148 5.201287 6.241951 3.090314 1.352036 7 N 7.649789 5.378881 5.653018 4.465236 2.188366 8 N 2.552095 5.244562 7.431877 2.784459 4.357108 9 N 9.344775 12.672394 13.210582 9.039210 10.130000 10 C 7.215386 5.880034 6.218405 4.049770 2.082438 11 C 6.631114 4.071537 5.225782 3.778735 1.345561 12 C 4.111980 3.001381 5.819802 2.422203 1.446413 13 C 4.042792 2.872117 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875741 2.436859 3.846913 15 C 3.701623 3.809252 5.599702 2.949531 5.052507 16 C 1.736779 4.211307 7.169751 2.945723 4.263206 17 C 1.719412 6.317021 9.540369 5.003184 5.931286 18 C 2.541085 6.331334 8.806094 4.104950 5.332733 19 C 8.190889 11.560393 12.310130 8.009565 9.135754 20 C 3.986164 7.617636 9.514759 4.782759 6.031349 21 C 4.702628 8.695760 10.862732 6.098525 7.015217 22 C 6.074934 9.921728 11.666168 6.984920 7.919277 23 C 6.761096 10.196342 11.260781 6.791583 7.966010 24 C 6.291547 9.298334 9.966225 5.639262 7.112472 25 C 4.977206 7.980669 9.022031 4.504084 6.096212 26 C 5.266804 2.371879 3.619182 2.355671 3.026420 27 C 6.425761 3.620458 2.345400 2.647563 3.662677 28 C 7.587081 4.073153 1.343353 4.030718 4.681028 29 C 7.825931 3.614677 2.347564 4.941176 5.159376 30 C 6.909561 2.344417 3.603893 4.791504 4.726957 31 C 5.596045 1.358424 4.058273 3.678795 3.697546 32 H 7.992282 6.954071 6.883945 4.778998 3.124255 33 H 6.832297 3.481874 4.982738 4.259359 2.135149 34 H 4.152552 4.778166 5.741805 0.975147 3.181418 35 H 2.840388 2.272333 6.215560 3.353163 4.125904 36 H 2.455739 7.228294 10.618627 6.066307 6.858892 37 H 4.426718 8.696510 11.380519 6.595548 7.263680 38 H 6.773530 10.779298 12.710979 8.004488 8.764671 39 H 7.115391 9.744806 9.815280 5.826378 7.440584 40 H 4.916538 7.368563 8.018367 3.656633 5.603513 41 H 6.572208 4.508162 2.587091 2.252230 3.767844 42 H 8.857834 4.504470 2.586076 5.983498 6.127142 43 H 7.341152 2.553453 4.504704 5.757969 5.456449 44 H 4.192037 2.293614 6.120142 3.357229 2.075655 45 H 3.519877 3.815272 6.768393 2.735857 2.038678 46 H 4.202092 4.644711 5.474527 2.605861 5.162415 47 H 3.441695 4.395130 6.574606 3.930899 5.958363 48 H 4.593707 3.481201 4.884393 3.352518 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405765 6.398022 0.000000 9 N 9.120954 11.183609 7.630402 0.000000 10 C 1.317228 1.358431 5.693053 9.864931 0.000000 11 C 2.201806 1.316914 5.647997 11.285099 2.085396 12 C 2.432743 3.601248 3.367183 10.032860 3.470694 13 C 3.305907 4.409363 2.975199 10.018139 4.293873 14 C 4.603986 5.896064 2.478615 10.050285 5.722241 15 C 5.734262 6.926686 3.180209 10.370847 6.775104 16 C 4.694267 6.421757 1.299494 8.886875 5.964208 17 C 6.013418 8.036876 2.302590 7.750879 7.326226 18 C 5.212049 7.342990 1.381418 6.859046 6.510140 19 C 8.191190 10.315424 6.490324 1.156906 9.021775 20 C 5.585377 7.821859 2.466975 5.385415 6.794279 21 C 6.483474 8.736081 3.729489 4.826090 7.647366 22 C 7.202664 9.446442 4.874347 3.504855 8.253478 23 C 7.133386 9.328696 5.087712 2.591600 8.087237 24 C 6.322775 8.473482 4.253275 3.507912 7.279001 25 C 5.496950 7.681113 2.874714 4.829508 6.591718 26 C 4.055351 4.388751 4.436093 11.362546 4.686233 27 C 4.435912 4.483467 5.202355 11.549759 4.812319 28 C 5.526278 5.073470 6.548391 12.868147 5.673278 29 C 6.217046 5.551855 7.214575 13.945321 6.355003 30 C 5.952543 5.471628 6.687910 13.800511 6.259752 31 C 4.938829 4.910873 5.360953 12.572990 5.474833 32 H 2.097375 2.149941 6.306077 9.547496 1.080732 33 H 3.230636 2.143582 6.153160 12.238736 3.144724 34 H 3.183382 4.948449 1.961202 8.168752 4.305857 35 H 5.087975 6.147961 3.317774 10.941569 6.150215 36 H 6.884284 8.930841 3.344343 7.699990 8.181706 37 H 6.847174 9.059563 4.065117 5.629830 8.038621 38 H 8.028128 10.253022 5.831569 3.483623 9.046552 39 H 6.587979 8.618463 4.893814 3.489406 7.420742 40 H 5.097240 7.171826 2.528036 5.643668 6.169215 41 H 4.220460 4.524296 4.955781 10.755294 4.599028 42 H 7.165158 6.279515 8.287543 14.949240 7.182963 43 H 6.744888 6.151142 7.440584 14.702871 7.030068 44 H 3.259608 3.965354 4.086845 10.966450 4.120348 45 H 2.507169 4.178440 2.754720 9.210426 3.736046 46 H 5.621557 6.933417 3.006143 9.654337 6.640448 47 H 6.627316 7.918424 3.469820 10.538766 7.732036 48 H 6.095216 6.952798 4.188048 11.338038 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380488 1.552108 0.000000 14 C 4.801646 2.546742 1.563647 0.000000 15 C 5.891893 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975744 2.527324 1.506669 2.481832 17 C 7.229035 4.805517 4.827546 3.916472 4.667647 18 C 6.667985 4.391125 4.281425 3.673975 4.351633 19 C 10.330466 8.961170 8.939241 8.924430 9.274607 20 C 7.366242 5.365351 5.294166 4.938757 5.488071 21 C 8.345207 6.398584 6.530830 6.145090 6.774873 22 C 9.214920 7.475285 7.596896 7.342410 7.890602 23 C 9.213364 7.668133 7.634502 7.542099 7.939742 24 C 8.334236 6.830311 6.609507 6.601390 6.880594 25 C 7.367894 5.636550 5.356546 5.241278 5.570709 26 C 3.313423 2.514659 1.525440 2.537089 3.000441 27 C 3.711271 3.579587 2.535115 3.621904 3.666176 28 C 4.379452 4.715227 3.805638 4.765442 4.658598 29 C 4.705263 5.072306 4.346934 5.118572 5.099416 30 C 4.392305 4.384549 3.843940 4.416956 4.642285 31 C 3.702386 3.103890 2.557425 3.121708 3.620387 32 H 3.128339 4.456548 5.220772 6.623066 7.623290 33 H 1.080487 2.867039 3.580536 4.883180 5.917518 34 H 4.326813 2.644619 1.931329 2.507983 3.107120 35 H 4.933357 2.744575 2.164613 1.092171 2.154604 36 H 8.153286 5.766498 5.886868 4.952380 5.664549 37 H 8.588701 6.547003 6.816543 6.306905 7.048967 38 H 10.049031 8.333755 8.556335 8.272494 8.869296 39 H 8.581109 7.288552 6.952869 7.078240 7.222986 40 H 6.822739 5.152578 4.643065 4.617555 4.797660 41 H 3.979951 3.821845 2.729825 3.865831 3.819175 42 H 5.535995 6.119008 5.429691 6.169035 6.063393 43 H 5.047553 5.061103 4.689136 5.087621 5.353323 44 H 2.737435 1.090178 2.183709 2.824583 4.234389 45 H 3.301972 1.089541 2.177438 2.730621 4.176339 46 H 6.050623 4.215426 2.777057 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885033 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718350 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198292 4.267478 1.434696 2.793822 24 C 5.540147 4.932866 3.762616 2.453797 2.418187 25 C 4.158405 3.753227 2.486497 3.719712 1.397670 26 C 3.869846 6.254711 5.768851 10.311379 6.779077 27 C 4.880528 7.249789 6.575020 10.562589 7.396992 28 C 6.130257 8.536178 7.923465 11.900643 8.774653 29 C 6.575740 8.987573 8.560701 12.938540 9.562233 30 C 5.867740 8.211907 7.964556 12.743809 9.100190 31 C 4.528021 6.853833 6.612098 11.496473 7.769605 32 H 6.742756 7.914499 7.011095 8.798097 7.081400 33 H 5.746391 7.658086 7.228180 11.255267 8.074447 34 H 2.474106 4.225375 3.211214 7.113462 3.810178 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821507 2.743978 2.723855 4.582882 2.157278 38 H 6.860836 5.069338 4.645772 2.670527 3.401931 39 H 6.182214 5.870257 4.631731 2.672863 3.401049 40 H 3.778541 4.019620 2.684243 4.593211 2.146479 41 H 4.904321 7.156601 6.307583 9.811078 6.943513 42 H 7.639393 10.053119 9.636627 13.957829 10.632570 43 H 6.506232 8.763125 8.656876 13.628131 9.867356 44 H 3.400084 5.170465 5.022244 9.879290 6.135978 45 H 2.558892 3.943978 3.543068 8.124849 4.482529 46 H 2.770012 4.799538 4.202645 8.595162 5.103883 47 H 2.686101 4.466786 4.388921 9.434093 5.580483 48 H 3.436651 5.700044 5.408252 10.257262 6.537447 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042193 9.084496 9.045281 7.945175 6.735471 27 C 8.719931 9.630800 9.394175 8.181384 7.095194 28 C 10.100120 11.012922 10.754781 9.521512 8.457569 29 C 10.849753 11.861604 11.730239 10.552615 9.408167 30 C 10.321271 11.431534 11.461752 10.378832 9.147434 31 C 8.966263 10.098747 10.187344 9.154937 7.893503 32 H 7.840312 8.276774 8.007462 7.256918 6.763258 33 H 9.082915 10.036286 10.088872 9.190183 8.144435 34 H 5.130286 6.017334 5.859943 4.746437 3.564693 35 H 6.797620 8.066599 8.396718 7.543980 6.170924 36 H 2.929307 4.245970 5.259986 5.268295 4.272711 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285350 9.081953 8.713664 7.448290 6.462992 42 H 11.926870 12.928192 12.768838 11.570992 10.447674 43 H 11.040677 12.203094 12.317365 11.281484 10.017628 44 H 7.090727 8.244593 8.557829 7.787037 6.556651 45 H 5.413405 6.511691 6.812640 6.099644 4.913843 46 H 6.457843 7.445114 7.323671 6.167793 4.937660 47 H 6.776725 7.932031 8.084707 7.119837 5.808002 48 H 7.837834 8.941695 8.944270 7.835624 6.553109 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660981 5.655546 6.493294 7.263073 7.268239 33 H 3.139869 3.619057 4.026069 4.049339 3.616192 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758637 4.033983 4.985817 5.040569 4.088535 36 H 7.308527 8.324964 9.605879 10.026602 9.206681 37 H 8.337279 9.154989 10.520297 11.155500 10.503025 38 H 10.059573 10.651280 12.034955 12.853450 12.376996 39 H 8.172567 8.225655 9.514324 10.638491 10.605600 40 H 5.921356 6.165184 7.505940 8.506541 8.338123 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899077 4.952537 4.021219 45 H 3.460110 4.490119 5.708639 6.124916 5.416834 46 H 3.319204 3.651104 4.734081 5.440777 5.224096 47 H 4.011040 4.727885 5.640799 5.965560 5.414586 48 H 2.674017 3.196306 3.933211 4.245559 3.861647 31 32 33 34 35 31 C 0.000000 32 H 6.516394 0.000000 33 H 3.128576 4.158445 0.000000 34 H 4.437025 4.934858 4.911506 0.000000 35 H 2.822060 7.124885 4.814848 3.506072 0.000000 36 H 7.851673 8.718836 8.589399 5.264570 5.207349 37 H 9.126906 8.298021 9.263227 5.657327 6.806056 38 H 11.029182 9.025764 10.875281 7.038951 8.934045 39 H 9.456504 7.310769 9.459480 5.028743 8.083667 40 H 7.142049 6.411459 7.557731 2.781587 5.630648 41 H 3.363022 5.301003 4.159843 3.175948 4.518452 42 H 3.383933 8.049198 4.813682 6.931872 6.047471 43 H 2.131760 8.058596 4.140112 6.556103 4.556137 44 H 2.785538 5.155752 2.705623 3.635896 2.578559 45 H 4.092607 4.583712 3.796955 2.550769 3.021596 46 H 4.245167 7.382247 6.227248 2.679912 3.059485 47 H 4.435595 8.574531 6.848999 3.916088 2.519364 48 H 3.077755 7.890654 5.746822 3.777896 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318221 0.000000 38 H 4.710400 2.458444 0.000000 39 H 6.280021 4.949500 4.293819 0.000000 40 H 4.740665 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831823 10.124642 7.389868 5.487385 42 H 11.088048 12.237919 13.925112 11.616282 9.525959 43 H 9.708399 11.138155 13.116471 11.561517 9.251098 44 H 6.066321 7.098716 9.049556 8.302154 6.116801 45 H 4.852513 5.510542 7.327805 6.672177 4.604544 46 H 5.807945 6.890398 8.470668 6.393384 4.055661 47 H 5.354491 6.961460 8.862523 7.537759 5.147867 48 H 6.693425 8.112303 9.930213 8.103178 5.716253 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951107 4.496248 0.000000 45 H 4.572982 7.182440 6.060080 1.771719 0.000000 46 H 3.492031 6.395901 6.057939 4.764046 4.401444 47 H 4.896172 6.880267 5.993625 4.925798 4.822364 48 H 3.557669 5.141866 4.557524 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208709251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2815 393. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3632 727. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 1 cycles NFock= 1 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 -0.000000270 -0.000000666 -0.000000550 2 9 0.000000031 -0.000000035 -0.000000102 3 9 0.000000719 0.000000814 0.000000382 4 8 0.000000148 0.000000166 0.000000156 5 7 -0.000000167 -0.000000013 0.000000457 6 7 -0.000000962 0.000000594 0.000000417 7 7 0.000000056 0.000000415 0.000000708 8 7 -0.000000076 -0.000000019 -0.000000245 9 7 -0.000000445 -0.000000006 0.000000007 10 6 -0.000000408 0.000000150 0.000000837 11 6 -0.000000689 0.000000083 0.000000695 12 6 -0.000000055 0.000000150 0.000000087 13 6 0.000000075 0.000000086 0.000000018 14 6 0.000000188 -0.000000085 -0.000000306 15 6 0.000000487 -0.000000048 -0.000000395 16 6 0.000000334 -0.000000473 -0.000000131 17 6 -0.000000302 -0.000000689 -0.000000474 18 6 -0.000000025 -0.000000320 -0.000000658 19 6 -0.000000097 -0.000000408 0.000000252 20 6 -0.000000218 -0.000000382 -0.000000140 21 6 -0.000000432 -0.000000574 -0.000000261 22 6 -0.000000598 -0.000000425 -0.000000179 23 6 -0.000000334 -0.000000212 -0.000000062 24 6 -0.000000017 -0.000000021 -0.000000140 25 6 -0.000000051 -0.000000076 -0.000000216 26 6 0.000000260 0.000000209 0.000000070 27 6 0.000000388 0.000000462 0.000000212 28 6 0.000000492 0.000000639 0.000000284 29 6 0.000000549 0.000000512 0.000000203 30 6 0.000000383 0.000000303 0.000000058 31 6 0.000000324 0.000000105 -0.000000044 32 1 -0.000000553 0.000000458 0.000000889 33 1 -0.000000269 0.000000341 0.000000396 34 1 0.000000100 0.000000127 0.000000005 35 1 0.000000122 -0.000000228 -0.000000335 36 1 -0.000000327 -0.000000805 -0.000000607 37 1 -0.000000507 -0.000000741 -0.000000390 38 1 -0.000000595 -0.000000633 -0.000000204 39 1 0.000000087 0.000000116 0.000000080 40 1 0.000000122 0.000000024 -0.000000040 41 1 0.000000426 0.000000539 0.000000258 42 1 0.000000636 0.000000648 0.000000249 43 1 0.000000337 0.000000233 -0.000000001 44 1 -0.000000251 -0.000000117 0.000000051 45 1 -0.000000364 -0.000000151 -0.000000004 46 1 0.000000563 0.000000074 -0.000000329 47 1 0.000000568 -0.000000188 -0.000000590 48 1 0.000000615 0.000000065 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000962 RMS 0.000000385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000666 RMS 0.000000166 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 14 104 Trust test= 0.00D+00 RLast= 8.78D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 1 Eigenvalues --- 0.00056 0.00286 0.00370 0.00683 0.00805 Eigenvalues --- 0.01014 0.01263 0.01428 0.01642 0.01701 Eigenvalues --- 0.01832 0.01950 0.01988 0.02125 0.02145 Eigenvalues --- 0.02177 0.02183 0.02213 0.02228 0.02232 Eigenvalues --- 0.02239 0.02248 0.02254 0.02264 0.02274 Eigenvalues --- 0.02288 0.02296 0.02308 0.02328 0.02384 Eigenvalues --- 0.02514 0.02617 0.02829 0.03283 0.03543 Eigenvalues --- 0.04468 0.04785 0.05096 0.05124 0.05476 Eigenvalues --- 0.05608 0.05732 0.05997 0.06553 0.06965 Eigenvalues --- 0.07548 0.08234 0.09144 0.09522 0.12838 Eigenvalues --- 0.15621 0.15878 0.15924 0.15998 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16010 0.16022 Eigenvalues --- 0.16038 0.16072 0.16898 0.17644 0.17775 Eigenvalues --- 0.19149 0.20345 0.21336 0.22039 0.22277 Eigenvalues --- 0.22862 0.23028 0.23466 0.23600 0.23868 Eigenvalues --- 0.24125 0.24666 0.24939 0.25004 0.25152 Eigenvalues --- 0.25217 0.25523 0.25885 0.26514 0.27766 Eigenvalues --- 0.28229 0.29041 0.29732 0.30496 0.31200 Eigenvalues --- 0.32851 0.33895 0.34344 0.34595 0.34732 Eigenvalues --- 0.34874 0.35022 0.35084 0.35115 0.35482 Eigenvalues --- 0.35533 0.35570 0.35595 0.35652 0.35668 Eigenvalues --- 0.35936 0.35961 0.36107 0.36282 0.37649 Eigenvalues --- 0.39441 0.39937 0.40744 0.42645 0.42865 Eigenvalues --- 0.43423 0.44289 0.46082 0.46107 0.46974 Eigenvalues --- 0.47238 0.47291 0.47578 0.47953 0.48292 Eigenvalues --- 0.48486 0.48922 0.50176 0.52164 0.52657 Eigenvalues --- 0.53213 0.53986 0.55729 0.59766 0.63474 Eigenvalues --- 0.66461 1.14935 1.31611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.72247498D-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: 0.07948 0.92052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 0.00000 -0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 -0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 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 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.242003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972946 7.928205 6.664834 2 9 0 -2.016161 10.804512 2.820272 3 9 0 2.344733 9.414239 -0.075979 4 8 0 1.087824 8.427466 4.442849 5 7 0 1.127864 11.183915 5.098875 6 7 0 2.113233 10.903744 5.981232 7 7 0 2.743704 12.571478 4.596204 8 7 0 -0.486054 7.382796 6.488522 9 7 0 3.760040 4.253323 12.002153 10 6 0 3.054927 11.759019 5.639461 11 6 0 1.526707 12.177241 4.283544 12 6 0 -0.105713 10.428688 5.104397 13 6 0 -0.056825 9.192873 4.166628 14 6 0 -1.345886 8.330520 4.365779 15 6 0 -1.351016 7.105468 3.440791 16 6 0 -1.469452 7.876116 5.796967 17 6 0 -2.189796 7.236964 8.030572 18 6 0 -0.870083 7.019975 7.764923 19 6 0 2.981401 4.724911 11.288179 20 6 0 0.124259 6.439271 8.684711 21 6 0 -0.111577 6.383551 10.062087 22 6 0 0.818887 5.820947 10.917632 23 6 0 2.013442 5.307993 10.404199 24 6 0 2.263992 5.367315 9.031243 25 6 0 1.324883 5.929102 8.183001 26 6 0 0.055933 9.654896 2.717218 27 6 0 1.166444 9.314380 1.949499 28 6 0 1.262914 9.758385 0.642232 29 6 0 0.289383 10.541640 0.048764 30 6 0 -0.823597 10.889377 0.803621 31 6 0 -0.916903 10.443661 2.108420 32 1 0 3.998568 11.804285 6.164318 33 1 0 0.904301 12.576077 3.495514 34 1 0 0.953506 8.014716 5.316066 35 1 0 -2.208347 8.957927 4.130496 36 1 0 -2.739659 7.013066 8.931716 37 1 0 -1.023491 6.799321 10.475488 38 1 0 0.630553 5.783558 11.984232 39 1 0 3.191715 4.971148 8.635005 40 1 0 1.514450 5.971033 7.117709 41 1 0 1.950168 8.707155 2.381132 42 1 0 0.405460 10.868387 -0.977348 43 1 0 -1.620076 11.499990 0.395494 44 1 0 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6.317022 9.540369 5.003183 5.931285 18 C 2.541085 6.331334 8.806094 4.104949 5.332729 19 C 8.190889 11.560391 12.310128 8.009563 9.135745 20 C 3.986164 7.617636 9.514758 4.782757 6.031343 21 C 4.702628 8.695759 10.862730 6.098523 7.015211 22 C 6.074934 9.921727 11.666166 6.984918 7.919270 23 C 6.761096 10.196341 11.260779 6.791581 7.966001 24 C 6.291547 9.298332 9.966223 5.639260 7.112464 25 C 4.977206 7.980668 9.022030 4.504082 6.096205 26 C 5.266805 2.371879 3.619182 2.355671 3.026421 27 C 6.425761 3.620458 2.345400 2.647563 3.662679 28 C 7.587081 4.073153 1.343353 4.030719 4.681030 29 C 7.825932 3.614677 2.347564 4.941177 5.159379 30 C 6.909562 2.344417 3.603893 4.791504 4.726960 31 C 5.596047 1.358424 4.058273 3.678795 3.697549 32 H 7.992278 6.954075 6.883953 4.778996 3.124255 33 H 6.832302 3.481880 4.982733 4.259355 2.135149 34 H 4.152552 4.778166 5.741805 0.975147 3.181415 35 H 2.840389 2.272333 6.215561 3.353163 4.125904 36 H 2.455739 7.228296 10.618627 6.066307 6.858891 37 H 4.426718 8.696509 11.380518 6.595547 7.263674 38 H 6.773530 10.779297 12.710977 8.004486 8.764663 39 H 7.115391 9.744805 9.815278 5.826376 7.440576 40 H 4.916538 7.368562 8.018366 3.656631 5.603507 41 H 6.572208 4.508162 2.587091 2.252230 3.767845 42 H 8.857835 4.504470 2.586076 5.983498 6.127145 43 H 7.341153 2.553453 4.504704 5.757969 5.456452 44 H 4.192043 2.293613 6.120140 3.357229 2.075655 45 H 3.519878 3.815269 6.768394 2.735859 2.038678 46 H 4.202090 4.644710 5.474526 2.605862 5.162414 47 H 3.441693 4.395129 6.574606 3.930899 5.958363 48 H 4.593705 3.481200 4.884394 3.352519 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405758 6.398017 0.000000 9 N 9.120940 11.183591 7.630402 0.000000 10 C 1.317228 1.358431 5.693046 9.864912 0.000000 11 C 2.201806 1.316914 5.647993 11.285086 2.085397 12 C 2.432743 3.601248 3.367182 10.032856 3.470694 13 C 3.305907 4.409362 2.975199 10.018137 4.293873 14 C 4.603984 5.896064 2.478615 10.050284 5.722239 15 C 5.734262 6.926686 3.180210 10.370850 6.775103 16 C 4.694264 6.421755 1.299494 8.886875 5.964205 17 C 6.013412 8.036874 2.302590 7.750879 7.326220 18 C 5.212042 7.342984 1.381418 6.859046 6.510132 19 C 8.191177 10.315408 6.490324 1.156906 9.021757 20 C 5.585368 7.821850 2.466975 5.385415 6.794268 21 C 6.483463 8.736071 3.729489 4.826090 7.647353 22 C 7.202652 9.446429 4.874347 3.504855 8.253463 23 C 7.133374 9.328681 5.087712 2.591600 8.087221 24 C 6.322763 8.473467 4.253275 3.507912 7.278986 25 C 5.496939 7.681101 2.874714 4.829508 6.591705 26 C 4.055354 4.388753 4.436093 11.362544 4.686236 27 C 4.435917 4.483468 5.202355 11.549757 4.812322 28 C 5.526284 5.073473 6.548391 12.868145 5.673284 29 C 6.217051 5.551860 7.214575 13.945318 6.355010 30 C 5.952548 5.471635 6.687910 13.800509 6.259758 31 C 4.938833 4.910878 5.360953 12.572988 5.474838 32 H 2.097375 2.149941 6.306069 9.547473 1.080732 33 H 3.230636 2.143583 6.153158 12.238725 3.144724 34 H 3.183378 4.948443 1.961201 8.168750 4.305852 35 H 5.087974 6.147963 3.317773 10.941569 6.150215 36 H 6.884278 8.930838 3.344343 7.699991 8.181701 37 H 6.847164 9.059554 4.065117 5.629830 8.038609 38 H 8.028116 10.253010 5.831569 3.483623 9.046537 39 H 6.587968 8.618447 4.893814 3.489406 7.420726 40 H 5.097231 7.171815 2.528037 5.643668 6.169203 41 H 4.220464 4.524294 4.955781 10.755292 4.599030 42 H 7.165164 6.279521 8.287542 14.949238 7.182970 43 H 6.744893 6.151149 7.440584 14.702869 7.030074 44 H 3.259607 3.965354 4.086847 10.966448 4.120349 45 H 2.507168 4.178440 2.754719 9.210425 3.736046 46 H 5.621556 6.933414 3.006144 9.654340 6.640446 47 H 6.627315 7.918423 3.469821 10.538769 7.732035 48 H 6.095217 6.952799 4.188049 11.338041 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380487 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891893 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975745 2.527324 1.506669 2.481832 17 C 7.229035 4.805518 4.827546 3.916472 4.667647 18 C 6.667982 4.391125 4.281425 3.673976 4.351634 19 C 10.330454 8.961167 8.939239 8.924430 9.274610 20 C 7.366236 5.365350 5.294166 4.938757 5.488073 21 C 8.345200 6.398582 6.530829 6.145090 6.774875 22 C 9.214912 7.475283 7.596895 7.342409 7.890603 23 C 9.213354 7.668131 7.634500 7.542099 7.939744 24 C 8.334226 6.830308 6.609505 6.601390 6.880596 25 C 7.367885 5.636548 5.356545 5.241278 5.570711 26 C 3.313424 2.514658 1.525440 2.537089 3.000441 27 C 3.711270 3.579587 2.535115 3.621904 3.666176 28 C 4.379452 4.715227 3.805638 4.765442 4.658598 29 C 4.705266 5.072306 4.346934 5.118572 5.099416 30 C 4.392309 4.384548 3.843940 4.416956 4.642285 31 C 3.702390 3.103890 2.557425 3.121708 3.620387 32 H 3.128339 4.456548 5.220772 6.623064 7.623289 33 H 1.080487 2.867040 3.580535 4.883181 5.917518 34 H 4.326809 2.644619 1.931329 2.507983 3.107122 35 H 4.933359 2.744575 2.164613 1.092171 2.154604 36 H 8.153286 5.766499 5.886868 4.952380 5.664549 37 H 8.588695 6.547002 6.816542 6.306905 7.048968 38 H 10.049023 8.333753 8.556334 8.272494 8.869297 39 H 8.581097 7.288549 6.952867 7.078240 7.222989 40 H 6.822731 5.152576 4.643064 4.617556 4.797662 41 H 3.979948 3.821845 2.729825 3.865831 3.819175 42 H 5.535998 6.119008 5.429691 6.169035 6.063392 43 H 5.047558 5.061102 4.689136 5.087621 5.353322 44 H 2.737435 1.090178 2.183709 2.824584 4.234390 45 H 3.301972 1.089541 2.177438 2.730620 4.176339 46 H 6.050621 4.215426 2.777057 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885034 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718349 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267478 1.434696 2.793822 24 C 5.540147 4.932866 3.762616 2.453798 2.418187 25 C 4.158405 3.753227 2.486497 3.719712 1.397670 26 C 3.869846 6.254711 5.768850 10.311377 6.779077 27 C 4.880528 7.249789 6.575020 10.562587 7.396991 28 C 6.130257 8.536178 7.923465 11.900641 8.774652 29 C 6.575740 8.987573 8.560701 12.938538 9.562232 30 C 5.867740 8.211908 7.964556 12.743807 9.100189 31 C 4.528021 6.853834 6.612098 11.496471 7.769605 32 H 6.742751 7.914491 7.011085 8.798075 7.081386 33 H 5.746392 7.658088 7.228178 11.255257 8.074443 34 H 2.474106 4.225375 3.211213 7.113460 3.810177 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596902 2.931259 37 H 4.821506 2.743978 2.723855 4.582882 2.157278 38 H 6.860836 5.069338 4.645772 2.670527 3.401931 39 H 6.182214 5.870257 4.631731 2.672863 3.401049 40 H 3.778541 4.019620 2.684243 4.593211 2.146479 41 H 4.904321 7.156601 6.307583 9.811076 6.943511 42 H 7.639393 10.053119 9.636627 13.957827 10.632569 43 H 6.506232 8.763126 8.656876 13.628129 9.867355 44 H 3.400087 5.170470 5.022246 9.879289 6.135979 45 H 2.558892 3.943978 3.543068 8.124848 4.482528 46 H 2.770012 4.799538 4.202646 8.595165 5.103885 47 H 2.686101 4.466785 4.388921 9.434096 5.580484 48 H 3.436651 5.700044 5.408253 10.257264 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042192 9.084495 9.045279 7.945173 6.735470 27 C 8.719930 9.630798 9.394173 8.181383 7.095192 28 C 10.100119 11.012921 10.754779 9.521510 8.457568 29 C 10.849752 11.861603 11.730238 10.552613 9.408166 30 C 10.321270 11.431533 11.461750 10.378830 9.147433 31 C 8.966262 10.098746 10.187342 9.154936 7.893502 32 H 7.840296 8.276756 8.007442 7.256900 6.763242 33 H 9.082911 10.036280 10.088864 9.190174 8.144428 34 H 5.130285 6.017332 5.859941 4.746435 3.564691 35 H 6.797619 8.066598 8.396718 7.543980 6.170924 36 H 2.929308 4.245970 5.259986 5.268295 4.272711 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285349 9.081951 8.713662 7.448288 6.462991 42 H 11.926869 12.928191 12.768837 11.570990 10.447673 43 H 11.040676 12.203092 12.317364 11.281482 10.017627 44 H 7.090728 8.244593 8.557828 7.787036 6.556651 45 H 5.413404 6.511690 6.812638 6.099643 4.913843 46 H 6.457845 7.445117 7.323674 6.167796 4.937663 47 H 6.776727 7.932034 8.084709 7.119840 5.808005 48 H 7.837835 8.941696 8.944272 7.835626 6.553111 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660985 5.655551 6.493300 7.263080 7.268246 33 H 3.139869 3.619054 4.026066 4.049339 3.616196 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985817 5.040569 4.088536 36 H 7.308527 8.324964 9.605879 10.026603 9.206682 37 H 8.337278 9.154988 10.520296 11.155499 10.503024 38 H 10.059572 10.651279 12.034953 12.853449 12.376994 39 H 8.172565 8.225653 9.514322 10.638489 10.605599 40 H 5.921355 6.165182 7.505939 8.506540 8.338122 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969148 4.899074 4.952534 4.021216 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319203 3.651103 4.734080 5.440776 5.224095 47 H 4.011040 4.727885 5.640799 5.965559 5.414586 48 H 2.674017 3.196307 3.933211 4.245559 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516399 0.000000 33 H 3.128580 4.158445 0.000000 34 H 4.437025 4.934853 4.911502 0.000000 35 H 2.822060 7.124885 4.814851 3.506072 0.000000 36 H 7.851674 8.718829 8.589402 5.264570 5.207349 37 H 9.126905 8.298007 9.263225 5.657326 6.806055 38 H 11.029181 9.025745 10.875274 7.038949 8.934044 39 H 9.456502 7.310750 9.459470 5.028741 8.083667 40 H 7.142048 6.411445 7.557724 2.781586 5.630649 41 H 3.363022 5.301006 4.159837 3.175948 4.518453 42 H 3.383933 8.049206 4.813682 6.931872 6.047472 43 H 2.131760 8.058604 4.140117 6.556103 4.556137 44 H 2.785536 5.155752 2.705624 3.635897 2.578560 45 H 4.092606 4.583712 3.796956 2.550771 3.021593 46 H 4.245166 7.382245 6.227247 2.679913 3.059485 47 H 4.435595 8.574529 6.849000 3.916089 2.519364 48 H 3.077754 7.890655 5.746822 3.777898 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318222 0.000000 38 H 4.710401 2.458444 0.000000 39 H 6.280021 4.949500 4.293819 0.000000 40 H 4.740664 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831822 10.124640 7.389866 5.487384 42 H 11.088048 12.237918 13.925110 11.616280 9.525958 43 H 9.708400 11.138154 13.116469 11.561516 9.251097 44 H 6.066326 7.098718 9.049556 8.302153 6.116802 45 H 4.852513 5.510541 7.327803 6.672177 4.604544 46 H 5.807945 6.890399 8.470671 6.393387 4.055663 47 H 5.354490 6.961461 8.862525 7.537762 5.147869 48 H 6.693425 8.112304 9.930214 8.103181 5.716255 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951104 4.496245 0.000000 45 H 4.572984 7.182440 6.060078 1.771719 0.000000 46 H 3.492030 6.395899 6.057937 4.764046 4.401444 47 H 4.896172 6.880266 5.993625 4.925800 4.822362 48 H 3.557670 5.141866 4.557523 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210397086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000004 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3141 1663. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 2 cycles NFock= 2 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 -0.000000277 -0.000000510 -0.000000536 2 9 0.000000028 -0.000000054 -0.000000129 3 9 0.000000739 0.000000834 0.000000378 4 8 0.000000134 0.000000215 0.000000162 5 7 -0.000000077 0.000000009 0.000000569 6 7 -0.000000668 0.000000383 0.000000062 7 7 -0.000000155 0.000000774 0.000000665 8 7 -0.000000158 -0.000000230 -0.000000193 9 7 -0.000000537 -0.000000157 -0.000000020 10 6 -0.000000481 0.000000144 0.000000917 11 6 -0.000000876 -0.000000073 0.000000792 12 6 0.000000003 0.000000136 0.000000182 13 6 0.000000109 0.000000094 0.000000018 14 6 0.000000159 -0.000000149 -0.000000348 15 6 0.000000525 -0.000000059 -0.000000396 16 6 0.000000377 -0.000000446 -0.000000090 17 6 -0.000000220 -0.000000610 -0.000000431 18 6 0.000000026 -0.000000310 -0.000000741 19 6 0.000000057 -0.000000372 0.000000356 20 6 -0.000000206 -0.000000352 -0.000000164 21 6 -0.000000402 -0.000000489 -0.000000306 22 6 -0.000000672 -0.000000391 -0.000000134 23 6 -0.000000384 -0.000000211 -0.000000111 24 6 -0.000000046 -0.000000071 -0.000000252 25 6 -0.000000097 -0.000000068 -0.000000205 26 6 0.000000281 0.000000207 0.000000066 27 6 0.000000381 0.000000493 0.000000234 28 6 0.000000504 0.000000624 0.000000305 29 6 0.000000535 0.000000512 0.000000195 30 6 0.000000354 0.000000288 0.000000056 31 6 0.000000327 0.000000094 -0.000000024 32 1 -0.000000507 0.000000498 0.000000860 33 1 -0.000000303 0.000000348 0.000000440 34 1 0.000000092 0.000000119 -0.000000019 35 1 0.000000116 -0.000000241 -0.000000343 36 1 -0.000000339 -0.000000781 -0.000000597 37 1 -0.000000490 -0.000000717 -0.000000379 38 1 -0.000000591 -0.000000639 -0.000000187 39 1 0.000000083 0.000000076 0.000000084 40 1 0.000000122 0.000000018 -0.000000008 41 1 0.000000430 0.000000550 0.000000256 42 1 0.000000634 0.000000647 0.000000238 43 1 0.000000330 0.000000224 -0.000000009 44 1 -0.000000280 -0.000000163 0.000000100 45 1 -0.000000318 -0.000000140 -0.000000034 46 1 0.000000554 0.000000083 -0.000000315 47 1 0.000000563 -0.000000192 -0.000000592 48 1 0.000000622 0.000000055 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000917 RMS 0.000000387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000098 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 14 105 DE= 1.32D-11 DEPred=-1.24D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 0 Eigenvalues --- 0.00122 0.00284 0.00374 0.00451 0.00771 Eigenvalues --- 0.01022 0.01180 0.01424 0.01560 0.01648 Eigenvalues --- 0.01826 0.01955 0.01993 0.02125 0.02135 Eigenvalues --- 0.02177 0.02182 0.02213 0.02226 0.02234 Eigenvalues --- 0.02239 0.02248 0.02255 0.02264 0.02274 Eigenvalues --- 0.02285 0.02292 0.02304 0.02320 0.02378 Eigenvalues --- 0.02515 0.02584 0.02840 0.03288 0.03549 Eigenvalues --- 0.04217 0.04797 0.05008 0.05126 0.05453 Eigenvalues --- 0.05594 0.05697 0.06001 0.06584 0.06873 Eigenvalues --- 0.07339 0.08266 0.08996 0.09483 0.12805 Eigenvalues --- 0.15383 0.15793 0.15897 0.15980 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16014 Eigenvalues --- 0.16031 0.16066 0.16968 0.17077 0.17632 Eigenvalues --- 0.19345 0.19864 0.21359 0.21959 0.22045 Eigenvalues --- 0.22450 0.23047 0.23157 0.23608 0.23694 Eigenvalues --- 0.24069 0.24674 0.24926 0.24993 0.25120 Eigenvalues --- 0.25285 0.25557 0.25862 0.26196 0.26545 Eigenvalues --- 0.28751 0.28973 0.29573 0.30603 0.31187 Eigenvalues --- 0.32574 0.33296 0.34298 0.34608 0.34648 Eigenvalues --- 0.34750 0.34992 0.35058 0.35164 0.35477 Eigenvalues --- 0.35533 0.35565 0.35591 0.35639 0.35668 Eigenvalues --- 0.35909 0.35960 0.36105 0.36182 0.37939 Eigenvalues --- 0.39776 0.40313 0.40560 0.42512 0.42851 Eigenvalues --- 0.43416 0.44248 0.45656 0.46106 0.47029 Eigenvalues --- 0.47226 0.47308 0.47714 0.47999 0.48258 Eigenvalues --- 0.48457 0.49296 0.50455 0.52080 0.52489 Eigenvalues --- 0.53255 0.53968 0.55672 0.59865 0.63506 Eigenvalues --- 0.65747 1.14450 1.31044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.22653117D-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: 0.55222 0.44778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 -0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 -0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 -0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 -0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 -0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 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0.00000 0.00000 -0.00042 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13864 -0.00000 -0.00000 0.00000 0.00000 3.13864 D100 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 -0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 -0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00030 0.00000 -0.00000 0.00000 0.00000 0.00031 D109 -3.14082 -0.00000 -0.00000 0.00000 0.00000 -3.14082 D110 0.00089 -0.00000 -0.00000 0.00000 0.00000 0.00089 D111 0.00492 -0.00000 -0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 -0.00000 0.00000 0.00000 -3.13655 D113 3.14144 0.00000 -0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00027 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 -0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 -0.00000 0.00000 0.00000 3.13850 D122 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 -0.00000 0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.361572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972954 7.928198 6.664836 2 9 0 -2.016160 10.804522 2.820269 3 9 0 2.344725 9.414216 -0.075981 4 8 0 1.087819 8.427467 4.442849 5 7 0 1.127873 11.183914 5.098874 6 7 0 2.113241 10.903735 5.981231 7 7 0 2.743732 12.571452 4.596191 8 7 0 -0.486056 7.382811 6.488529 9 7 0 3.760046 4.253332 12.002153 10 6 0 3.054946 11.758995 5.639453 11 6 0 1.526727 12.177229 4.283537 12 6 0 -0.105708 10.428696 5.104397 13 6 0 -0.056829 9.192878 4.166630 14 6 0 -1.345892 8.330532 4.365786 15 6 0 -1.351032 7.105480 3.440797 16 6 0 -1.469456 7.876126 5.796974 17 6 0 -2.189802 7.236954 8.030571 18 6 0 -0.870086 7.019978 7.764926 19 6 0 2.981407 4.724920 11.288180 20 6 0 0.124259 6.439275 8.684713 21 6 0 -0.111605 6.383495 10.062082 22 6 0 0.818861 5.820893 10.917627 23 6 0 2.013446 5.308001 10.404200 24 6 0 2.264024 5.367385 9.031251 25 6 0 1.324913 5.929169 8.183011 26 6 0 0.055929 9.654896 2.717218 27 6 0 1.166438 9.314372 1.949500 28 6 0 1.262908 9.758371 0.642230 29 6 0 0.289379 10.541627 0.048759 30 6 0 -0.823597 10.889372 0.803617 31 6 0 -0.916903 10.443663 2.108418 32 1 0 3.998589 11.804252 6.164307 33 1 0 0.904325 12.576072 3.495507 34 1 0 0.953502 8.014722 5.316068 35 1 0 -2.208352 8.957943 4.130508 36 1 0 -2.739667 7.013049 8.931712 37 1 0 -1.023544 6.799213 10.475481 38 1 0 0.630504 5.783456 11.984221 39 1 0 3.191769 4.971267 8.635018 40 1 0 1.514502 5.971145 7.117725 41 1 0 1.950161 8.707146 2.381134 42 1 0 0.405457 10.868368 -0.977354 43 1 0 -1.620075 11.499987 0.395488 44 1 0 -0.926490 11.086849 4.818668 45 1 0 -0.258429 10.105051 6.133488 46 1 0 -0.459453 6.501171 3.614690 47 1 0 -2.233440 6.489532 3.626996 48 1 0 -1.363309 7.411832 2.393485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895855 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655788 4.232947 4.793049 0.000000 5 N 5.465227 3.901400 5.602828 2.833721 0.000000 6 N 5.932159 5.201295 6.241960 3.090309 1.352036 7 N 7.649810 5.378894 5.653011 4.465218 2.188366 8 N 2.552095 5.244565 7.431872 2.784456 4.357098 9 N 9.344778 12.672397 13.210570 9.039207 10.129983 10 C 7.215399 5.880045 6.218407 4.049756 2.082438 11 C 6.631137 4.071551 5.225778 3.778722 1.345560 12 C 4.112001 3.001385 5.819803 2.422203 1.446413 13 C 4.042800 2.872118 4.880184 1.404411 2.497363 14 C 2.845142 2.993077 5.875740 2.436860 3.846912 15 C 3.701610 3.809248 5.599698 2.949535 5.052507 16 C 1.736779 4.211314 7.169748 2.945723 4.263206 17 C 1.719411 6.317036 9.540366 5.003186 5.931299 18 C 2.541086 6.331343 8.806089 4.104949 5.332733 19 C 8.190892 11.560396 12.310118 8.009562 9.135738 20 C 3.986166 7.617642 9.514752 4.782757 6.031342 21 C 4.702628 8.695785 10.862742 6.098543 7.015253 22 C 6.074934 9.921749 11.666175 6.984934 7.919304 23 C 6.761098 10.196346 11.260770 6.791580 7.965995 24 C 6.291551 9.298319 9.966195 5.639237 7.112415 25 C 4.977210 7.980653 9.022001 4.504055 6.096152 26 C 5.266811 2.371879 3.619182 2.355670 3.026425 27 C 6.425764 3.620458 2.345400 2.647560 3.662681 28 C 7.587084 4.073152 1.343353 4.030716 4.681035 29 C 7.825938 3.614677 2.347564 4.941175 5.159386 30 C 6.909571 2.344417 3.603893 4.791503 4.726968 31 C 5.596057 1.358424 4.058273 3.678794 3.697555 32 H 7.992292 6.954081 6.883947 4.778982 3.124255 33 H 6.832325 3.481891 4.982731 4.259348 2.135149 34 H 4.152555 4.778168 5.741801 0.975147 3.181408 35 H 2.840389 2.272338 6.215564 3.353164 4.125904 36 H 2.455737 7.228310 10.618624 6.066310 6.858909 37 H 4.426717 8.696555 11.380546 6.595582 7.263753 38 H 6.773528 10.779330 12.710997 8.004512 8.764721 39 H 7.115396 9.744778 9.815233 5.826337 7.440495 40 H 4.916545 7.368530 8.018317 3.656574 5.603410 41 H 6.572208 4.508162 2.587091 2.252227 3.767844 42 H 8.857840 4.504469 2.586076 5.983496 6.127153 43 H 7.341163 2.553452 4.504704 5.757969 5.456461 44 H 4.192067 2.293619 6.120141 3.357229 2.075655 45 H 3.519896 3.815272 6.768395 2.735860 2.038678 46 H 4.202081 4.644704 5.474513 2.605862 5.162412 47 H 3.441673 4.395130 6.574604 3.930900 5.958363 48 H 4.593694 3.481193 4.884396 3.352527 5.268181 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405747 6.398005 0.000000 9 N 9.120928 11.183571 7.630404 0.000000 10 C 1.317228 1.358431 5.693032 9.864892 0.000000 11 C 2.201806 1.316915 5.647985 11.285074 2.085397 12 C 2.432742 3.601248 3.367180 10.032856 3.470694 13 C 3.305905 4.409356 2.975197 10.018137 4.293868 14 C 4.603981 5.896059 2.478615 10.050287 5.722234 15 C 5.734260 6.926679 3.180214 10.370857 6.775096 16 C 4.694261 6.421753 1.299493 8.886876 5.964201 17 C 6.013423 8.036889 2.302590 7.750881 7.326232 18 C 5.212042 7.342984 1.381418 6.859048 6.510130 19 C 8.191165 10.315389 6.490326 1.156906 9.021737 20 C 5.585362 7.821843 2.466975 5.385416 6.794259 21 C 6.483507 8.736116 3.729495 4.826090 7.647398 22 C 7.202688 9.446466 4.874352 3.504856 8.253499 23 C 7.133362 9.328665 5.087713 2.591600 8.087203 24 C 6.322700 8.473397 4.253271 3.507913 7.278910 25 C 5.496872 7.681031 2.874708 4.829509 6.591629 26 C 4.055355 4.388749 4.436091 11.362543 4.686234 27 C 4.435918 4.483458 5.202351 11.549752 4.812317 28 C 5.526288 5.073467 6.548387 12.868139 5.673282 29 C 6.217058 5.551862 7.214572 13.945314 6.355013 30 C 5.952555 5.471640 6.687910 13.800508 6.259764 31 C 4.938838 4.910881 5.360953 12.572989 5.474842 32 H 2.097376 2.149941 6.306053 9.547447 1.080732 33 H 3.230636 2.143582 6.153154 12.238716 3.144724 34 H 3.183368 4.948427 1.961199 8.168749 4.305836 35 H 5.087971 6.147962 3.317772 10.941569 6.150212 36 H 6.884293 8.930859 3.344343 7.699995 8.181718 37 H 6.847248 9.059644 4.065128 5.629828 8.038699 38 H 8.028179 10.253078 5.831576 3.483624 9.046606 39 H 6.587867 8.618333 4.893808 3.489407 7.420605 40 H 5.097112 7.171693 2.528026 5.643668 6.169073 41 H 4.220462 4.524278 4.955775 10.755285 4.599018 42 H 7.165171 6.279525 8.287540 14.949233 7.182975 43 H 6.744901 6.151159 7.440584 14.702870 7.030083 44 H 3.259608 3.965358 4.086847 10.966450 4.120351 45 H 2.507169 4.178442 2.754716 9.210428 3.736048 46 H 5.621552 6.933401 3.006152 9.654350 6.640435 47 H 6.627311 7.918417 3.469823 10.538772 7.732028 48 H 6.095220 6.952796 4.188054 11.338050 6.996792 11 12 13 14 15 11 C 0.000000 12 C 2.529036 0.000000 13 C 3.380483 1.552108 0.000000 14 C 4.801644 2.546742 1.563646 0.000000 15 C 5.891889 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975749 2.527325 1.506669 2.481831 17 C 7.229050 4.805534 4.827552 3.916471 4.667638 18 C 6.667985 4.391133 4.281427 3.673976 4.351633 19 C 10.330442 8.961167 8.939240 8.924433 9.274616 20 C 7.366232 5.365354 5.294166 4.938758 5.488074 21 C 8.345243 6.398620 6.530850 6.145097 6.774870 22 C 9.214946 7.475314 7.596912 7.342415 7.890600 23 C 9.213344 7.668131 7.634500 7.542101 7.939749 24 C 8.334169 6.830277 6.609486 6.601386 6.880609 25 C 7.367827 5.636513 5.356521 5.241273 5.570725 26 C 3.313422 2.514660 1.525440 2.537089 3.000439 27 C 3.711265 3.579588 2.535115 3.621903 3.666174 28 C 4.379451 4.715228 3.805638 4.765441 4.658594 29 C 4.705270 5.072309 4.346935 5.118572 5.099410 30 C 4.392317 4.384552 3.843941 4.416956 4.642279 31 C 3.702395 3.103893 2.557426 3.121709 3.620383 32 H 3.128339 4.456548 5.220766 6.623058 7.623281 33 H 1.080487 2.867040 3.580534 4.883183 5.917517 34 H 4.326797 2.644617 1.931329 2.507985 3.107128 35 H 4.933360 2.744574 2.164614 1.092171 2.154604 36 H 8.153306 5.766517 5.886874 4.952378 5.664538 37 H 8.588778 6.547069 6.816581 6.306918 7.048959 38 H 10.049084 8.333801 8.556361 8.272502 8.869291 39 H 8.581005 7.288496 6.952833 7.078233 7.223008 40 H 6.822628 5.152506 4.643017 4.617545 4.797686 41 H 3.979939 3.821844 2.729824 3.865831 3.819175 42 H 5.536004 6.119011 5.429691 6.169034 6.063386 43 H 5.047569 5.061106 4.689136 5.087621 5.353316 44 H 2.737438 1.090178 2.183709 2.824586 4.234391 45 H 3.301972 1.089540 2.177437 2.730617 4.176337 46 H 6.050612 4.215426 2.777055 2.167137 1.091028 47 H 6.849804 4.714549 3.512396 2.173208 1.092111 48 H 5.885033 4.246418 2.832500 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432364 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739097 6.607854 5.702158 0.000000 20 C 3.597708 2.533589 1.473751 4.228517 0.000000 21 C 4.718353 3.028917 2.501466 3.717648 1.398531 22 C 5.973396 4.403677 3.772250 2.452565 2.418837 23 C 6.320791 5.198295 4.267480 1.434696 2.793823 24 C 5.540144 4.932871 3.762617 2.453798 2.418188 25 C 4.158402 3.753233 2.486498 3.719713 1.397671 26 C 3.869847 6.254715 5.768852 10.311376 6.779076 27 C 4.880527 7.249789 6.575018 10.562582 7.396987 28 C 6.130256 8.536178 7.923462 11.900635 8.774648 29 C 6.575741 8.987576 8.560701 12.938534 9.562230 30 C 5.867742 8.211914 7.964559 12.743806 9.100191 31 C 4.528024 6.853842 6.612102 11.496472 7.769607 32 H 6.742746 7.914501 7.011081 8.798050 7.081374 33 H 5.746397 7.658107 7.228185 11.255248 8.074443 34 H 2.474106 4.225377 3.211213 7.113460 3.810176 35 H 2.119766 4.262938 4.330781 9.802263 5.703117 36 H 3.490691 1.079139 2.203809 6.596906 2.931262 37 H 4.821515 2.743968 2.723857 4.582882 2.157279 38 H 6.860840 5.069333 4.645773 2.670528 3.401931 39 H 6.182210 5.870265 4.631732 2.672864 3.401050 40 H 3.778536 4.019630 2.684246 4.593211 2.146479 41 H 4.904318 7.156598 6.307578 9.811068 6.943505 42 H 7.639393 10.053121 9.636627 13.957822 10.632567 43 H 6.506236 8.763134 8.656881 13.628129 9.867358 44 H 3.400094 5.170490 5.022256 9.879291 6.135985 45 H 2.558894 3.943996 3.543077 8.124850 4.482534 46 H 2.770013 4.799531 4.202647 8.595175 5.103889 47 H 2.686097 4.466768 4.388915 9.434099 5.580481 48 H 3.436651 5.700036 5.408252 10.257273 6.537451 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397748 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042211 9.084511 9.045278 7.945152 6.735447 27 C 8.719945 9.630810 9.394168 8.181357 7.095165 28 C 10.100133 11.012933 10.754773 9.521484 8.457541 29 C 10.849770 11.861617 11.730234 10.552590 9.408142 30 C 10.321291 11.431551 11.461750 10.378811 9.147413 31 C 8.966284 10.098764 10.187343 9.154918 7.893483 32 H 7.840342 8.276793 8.007419 7.256814 6.763158 33 H 9.082953 10.036315 10.088857 9.190126 8.144378 34 H 5.130303 6.017347 5.859940 4.746414 3.564665 35 H 6.797626 8.066603 8.396718 7.543974 6.170917 36 H 2.929298 4.245965 5.259990 5.268306 4.272722 37 H 1.084136 2.132383 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152171 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285361 9.081960 8.713655 7.448260 6.462961 42 H 11.926886 12.928205 12.768832 11.570967 10.447649 43 H 11.040699 12.203111 12.317365 11.281464 10.017608 44 H 7.090767 8.244625 8.557831 7.787008 6.556620 45 H 5.413446 6.511724 6.812641 6.099613 4.913807 46 H 6.457842 7.445116 7.323683 6.167814 4.937682 47 H 6.776708 7.932018 8.084711 7.119858 5.808025 48 H 7.837833 8.941697 8.944279 7.835639 6.553123 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660982 5.655544 6.493297 7.263083 7.268252 33 H 3.139869 3.619050 4.026066 4.049345 3.616205 34 H 3.201536 3.614999 4.998080 5.879698 5.637723 35 H 2.758641 4.033987 4.985821 5.040574 4.088541 36 H 7.308532 8.324964 9.605879 10.026606 9.206690 37 H 8.337315 9.155021 10.520328 11.155535 10.503063 38 H 10.059599 10.651302 12.034976 12.853475 12.377023 39 H 8.172529 8.225612 9.514280 10.638450 10.605564 40 H 5.921310 6.165133 7.505892 8.506498 8.338083 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969149 4.899076 4.952538 4.021221 45 H 3.460110 4.490120 5.708640 6.124918 5.416835 46 H 3.319195 3.651093 4.734068 5.440763 5.224083 47 H 4.011040 4.727885 5.640797 5.965557 5.414585 48 H 2.674019 3.196311 3.933212 4.245555 3.861639 31 32 33 34 35 31 C 0.000000 32 H 6.516403 0.000000 33 H 3.128587 4.158445 0.000000 34 H 4.437025 4.934835 4.911494 0.000000 35 H 2.822065 7.124881 4.814856 3.506072 0.000000 36 H 7.851683 8.718845 8.589425 5.264573 5.207348 37 H 9.126945 8.298100 9.263305 5.657359 6.806069 38 H 11.029211 9.025818 10.875334 7.038973 8.934052 39 H 9.456470 7.310612 9.459388 5.028706 8.083657 40 H 7.142009 6.411305 7.557634 2.781527 5.630637 41 H 3.363022 5.300992 4.159830 3.175944 4.518455 42 H 3.383933 8.049211 4.813689 6.931870 6.047477 43 H 2.131760 8.058612 4.140130 6.556103 4.556142 44 H 2.785540 5.155755 2.705628 3.635896 2.578561 45 H 4.092608 4.583714 3.796958 2.550770 3.021587 46 H 4.245157 7.382232 6.227240 2.679919 3.059485 47 H 4.435595 8.574520 6.849002 3.916092 2.519367 48 H 3.077749 7.890653 5.746824 3.777907 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318195 0.000000 38 H 4.710389 2.458441 0.000000 39 H 6.280035 4.949500 4.293820 0.000000 40 H 4.740682 4.289743 4.949693 2.472886 0.000000 41 H 8.232528 8.831850 10.124660 7.389821 5.487330 42 H 11.088051 12.237953 13.925136 11.616240 9.525916 43 H 9.708409 11.138195 13.116500 11.561483 9.251061 44 H 6.066349 7.098787 9.049606 8.302104 6.116741 45 H 4.852533 5.510614 7.327855 6.672125 4.604474 46 H 5.807936 6.890391 8.470665 6.393413 4.055697 47 H 5.354470 6.961429 8.862501 7.537793 5.147910 48 H 6.693414 8.112299 9.930212 8.103199 5.716276 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458662 5.951108 4.496250 0.000000 45 H 4.572982 7.182442 6.060080 1.771718 0.000000 46 H 3.492023 6.395886 6.057926 4.764045 4.401444 47 H 4.896172 6.880264 5.993623 4.925802 4.822360 48 H 3.557678 5.141861 4.557514 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210690316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000029 -0.000010 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3472. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3450 1083. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 551. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1285 224. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000317 -0.000000680 -0.000000642 2 9 0.000000163 -0.000000148 -0.000000010 3 9 0.000000572 0.000000905 0.000000504 4 8 -0.000000113 0.000000278 0.000000059 5 7 -0.000000329 0.000000024 0.000000288 6 7 -0.000000224 -0.000000086 0.000000655 7 7 -0.000001066 0.000000226 0.000000910 8 7 0.000000265 -0.000000415 -0.000000015 9 7 -0.000000214 -0.000000209 0.000000222 10 6 -0.000000525 0.000000567 0.000000604 11 6 0.000000423 0.000000964 0.000000199 12 6 -0.000000594 -0.000000162 0.000000328 13 6 0.000000518 -0.000000005 -0.000000242 14 6 0.000000110 -0.000000237 -0.000000231 15 6 0.000000779 -0.000000018 -0.000000425 16 6 -0.000000436 0.000000064 -0.000000815 17 6 -0.000000137 -0.000000696 -0.000000384 18 6 -0.000000307 -0.000000443 -0.000000025 19 6 -0.000000592 -0.000000096 -0.000000164 20 6 -0.000000131 -0.000000411 -0.000000207 21 6 -0.000000363 -0.000000461 -0.000000467 22 6 -0.000000149 -0.000000598 -0.000000189 23 6 -0.000000348 -0.000000188 -0.000000186 24 6 -0.000000036 -0.000000153 0.000000234 25 6 -0.000000324 -0.000000110 0.000000096 26 6 0.000000107 0.000000331 0.000000074 27 6 0.000000349 0.000000546 0.000000150 28 6 0.000000830 0.000000487 0.000000033 29 6 0.000000476 0.000000586 0.000000320 30 6 0.000000333 0.000000301 0.000000001 31 6 0.000000188 0.000000131 0.000000146 32 1 -0.000000672 0.000000422 0.000000883 33 1 -0.000000335 0.000000074 0.000000532 34 1 0.000000042 0.000000059 0.000000190 35 1 0.000000216 -0.000000204 -0.000000428 36 1 -0.000000240 -0.000000801 -0.000000617 37 1 -0.000000551 -0.000000612 -0.000000437 38 1 -0.000000536 -0.000000596 -0.000000281 39 1 -0.000000064 0.000000111 0.000000140 40 1 0.000000071 0.000000029 -0.000000205 41 1 0.000000462 0.000000502 0.000000230 42 1 0.000000654 0.000000647 0.000000203 43 1 0.000000387 0.000000205 -0.000000020 44 1 -0.000000260 -0.000000021 -0.000000064 45 1 -0.000000304 -0.000000133 0.000000239 46 1 0.000000498 0.000000066 -0.000000341 47 1 0.000000481 -0.000000193 -0.000000559 48 1 0.000000614 0.000000150 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001066 RMS 0.000000407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000593 RMS 0.000000117 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 14 106 DE= 1.32D-11 DEPred=-1.36D-11 R=-9.69D-01 Trust test=-9.69D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 1 Eigenvalues --- 0.00215 0.00286 0.00308 0.00422 0.00795 Eigenvalues --- 0.01023 0.01232 0.01435 0.01629 0.01676 Eigenvalues --- 0.01825 0.01951 0.01998 0.02122 0.02127 Eigenvalues --- 0.02177 0.02184 0.02215 0.02223 0.02233 Eigenvalues --- 0.02238 0.02247 0.02250 0.02264 0.02276 Eigenvalues --- 0.02291 0.02295 0.02303 0.02320 0.02394 Eigenvalues --- 0.02519 0.02612 0.02792 0.03289 0.03551 Eigenvalues --- 0.04317 0.04788 0.04876 0.05125 0.05464 Eigenvalues --- 0.05587 0.05707 0.06005 0.06555 0.06952 Eigenvalues --- 0.07323 0.08242 0.09020 0.09511 0.12734 Eigenvalues --- 0.15475 0.15824 0.15904 0.15990 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16011 0.16014 Eigenvalues --- 0.16037 0.16078 0.16988 0.17036 0.17619 Eigenvalues --- 0.19416 0.19674 0.21361 0.22031 0.22244 Eigenvalues --- 0.22452 0.23054 0.23263 0.23605 0.23716 Eigenvalues --- 0.24094 0.24670 0.24947 0.24995 0.25099 Eigenvalues --- 0.25231 0.25470 0.25849 0.26198 0.27233 Eigenvalues --- 0.28515 0.28982 0.29595 0.30570 0.31128 Eigenvalues --- 0.32829 0.33959 0.34431 0.34611 0.34648 Eigenvalues --- 0.34750 0.34976 0.35048 0.35124 0.35477 Eigenvalues --- 0.35534 0.35567 0.35591 0.35633 0.35667 Eigenvalues --- 0.35904 0.35958 0.36106 0.36265 0.37675 Eigenvalues --- 0.40083 0.40242 0.40807 0.42620 0.42847 Eigenvalues --- 0.43462 0.44684 0.45819 0.46111 0.47013 Eigenvalues --- 0.47204 0.47307 0.47640 0.47973 0.48292 Eigenvalues --- 0.48483 0.49126 0.50406 0.52031 0.52505 Eigenvalues --- 0.53098 0.53976 0.55676 0.59856 0.63562 Eigenvalues --- 0.66083 1.14736 1.31116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.43649958D-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= 2.14948034D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10700 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90275 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88258 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 -0.00000 0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 -0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A58 2.09652 0.00000 0.00000 -0.00000 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0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.250149D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972942 7.928207 6.664834 2 9 0 -2.016159 10.804511 2.820275 3 9 0 2.344736 9.414244 -0.075979 4 8 0 1.087828 8.427465 4.442849 5 7 0 1.127862 11.183919 5.098870 6 7 0 2.113238 10.903752 5.981221 7 7 0 2.743688 12.571497 4.596197 8 7 0 -0.486052 7.382793 6.488522 9 7 0 3.760032 4.253310 12.002156 10 6 0 3.054923 11.759037 5.639449 11 6 0 1.526692 12.177251 4.283542 12 6 0 -0.105710 10.428685 5.104399 13 6 0 -0.056822 9.192871 4.166628 14 6 0 -1.345882 8.330517 4.365779 15 6 0 -1.351009 7.105464 3.440792 16 6 0 -1.469449 7.876114 5.796967 17 6 0 -2.189794 7.236966 8.030572 18 6 0 -0.870081 7.019974 7.764923 19 6 0 2.981395 4.724900 11.288182 20 6 0 0.124259 6.439268 8.684712 21 6 0 -0.111571 6.383565 10.062090 22 6 0 0.818891 5.820959 10.917636 23 6 0 2.013437 5.307985 10.404201 24 6 0 2.263981 5.367291 9.031243 25 6 0 1.324874 5.929081 8.183001 26 6 0 0.055935 9.654895 2.717219 27 6 0 1.166447 9.314381 1.949500 28 6 0 1.262916 9.758388 0.642233 29 6 0 0.289385 10.541643 0.048766 30 6 0 -0.823595 10.889378 0.803624 31 6 0 -0.916900 10.443661 2.108423 32 1 0 3.998566 11.804309 6.164301 33 1 0 0.904279 12.576085 3.495516 34 1 0 0.953509 8.014713 5.316065 35 1 0 -2.208343 8.957924 4.130494 36 1 0 -2.739657 7.013070 8.931717 37 1 0 -1.023478 6.799351 10.475491 38 1 0 0.630563 5.783583 11.984237 39 1 0 3.191697 4.971109 8.635005 40 1 0 1.514436 5.970999 7.117707 41 1 0 1.950172 8.707156 2.381131 42 1 0 0.405462 10.868391 -0.977345 43 1 0 -1.620075 11.499991 0.395497 44 1 0 -0.926500 11.086830 4.818675 45 1 0 -0.258421 10.105037 6.133491 46 1 0 -0.459430 6.501157 3.614692 47 1 0 -2.233418 6.489515 3.626982 48 1 0 -1.363276 7.411817 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895834 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655784 4.232945 4.793053 0.000000 5 N 5.465208 3.901386 5.602820 2.833727 0.000000 6 N 5.932152 5.201283 6.241946 3.090316 1.352036 7 N 7.649788 5.378873 5.653020 4.465243 2.188366 8 N 2.552095 5.244561 7.431879 2.784459 4.357111 9 N 9.344775 12.672393 13.210588 9.039212 10.130006 10 C 7.215388 5.880028 6.218402 4.049776 2.082438 11 C 6.631111 4.071530 5.225784 3.778741 1.345561 12 C 4.111978 3.001380 5.819802 2.422202 1.446413 13 C 4.042792 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993075 5.875740 2.436859 3.846913 15 C 3.701624 3.809253 5.599702 2.949530 5.052506 16 C 1.736778 4.211305 7.169751 2.945723 4.263207 17 C 1.719412 6.317018 9.540370 5.003184 5.931286 18 C 2.541084 6.331331 8.806096 4.104950 5.332734 19 C 8.190889 11.560392 12.310136 8.009567 9.135760 20 C 3.986164 7.617634 9.514762 4.782760 6.031351 21 C 4.702628 8.695751 10.862729 6.098520 7.015208 22 C 6.074934 9.921721 11.666167 6.984917 7.919270 23 C 6.761095 10.196341 11.260785 6.791585 7.966014 24 C 6.291546 9.298337 9.966235 5.639269 7.112488 25 C 4.977204 7.980673 9.022041 4.504092 6.096229 26 C 5.266803 2.371879 3.619181 2.355671 3.026417 27 C 6.425760 3.620458 2.345400 2.647564 3.662676 28 C 7.587080 4.073153 1.343352 4.030719 4.681025 29 C 7.825930 3.614678 2.347564 4.941177 5.159372 30 C 6.909559 2.344417 3.603893 4.791504 4.726952 31 C 5.596043 1.358424 4.058273 3.678795 3.697542 32 H 7.992286 6.954065 6.883942 4.779003 3.124255 33 H 6.832290 3.481864 4.982743 4.259364 2.135149 34 H 4.152551 4.778166 5.741806 0.975147 3.181421 35 H 2.840389 2.272332 6.215558 3.353162 4.125903 36 H 2.455739 7.228291 10.618628 6.066307 6.858892 37 H 4.426718 8.696496 11.380511 6.595538 7.263659 38 H 6.773530 10.779288 12.710975 8.004482 8.764657 39 H 7.115390 9.744815 9.815295 5.826390 7.440610 40 H 4.916535 7.368572 8.018382 3.656649 5.603542 41 H 6.572208 4.508162 2.587091 2.252231 3.767845 42 H 8.857833 4.504470 2.586076 5.983499 6.127138 43 H 7.341149 2.553453 4.504704 5.757970 5.456444 44 H 4.192031 2.293613 6.120144 3.357229 2.075654 45 H 3.519878 3.815272 6.768392 2.735856 2.038678 46 H 4.202092 4.644713 5.474529 2.605861 5.162416 47 H 3.441697 4.395130 6.574606 3.930898 5.958363 48 H 4.593707 3.481204 4.884392 3.352516 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405771 6.398028 0.000000 9 N 9.120963 11.183623 7.630403 0.000000 10 C 1.317228 1.358431 5.693060 9.864946 0.000000 11 C 2.201806 1.316914 5.648001 11.285108 2.085396 12 C 2.432743 3.601248 3.367182 10.032859 3.470694 13 C 3.305907 4.409365 2.975200 10.018140 4.293875 14 C 4.603987 5.896065 2.478615 10.050285 5.722243 15 C 5.734263 6.926689 3.180208 10.370848 6.775106 16 C 4.694271 6.421759 1.299494 8.886875 5.964213 17 C 6.013422 8.036877 2.302590 7.750878 7.326230 18 C 5.212055 7.342994 1.381418 6.859046 6.510147 19 C 8.191200 10.315438 6.490325 1.156906 9.021789 20 C 5.585385 7.821867 2.466975 5.385415 6.794289 21 C 6.483468 8.736074 3.729487 4.826090 7.647361 22 C 7.202660 9.446438 4.874346 3.504856 8.253476 23 C 7.133395 9.328708 5.087712 2.591600 8.087251 24 C 6.322797 8.473508 4.253276 3.507912 7.279030 25 C 5.496973 7.681139 2.874715 4.829508 6.591746 26 C 4.055347 4.388751 4.436094 11.362548 4.686231 27 C 4.435908 4.483470 5.202356 11.549763 4.812318 28 C 5.526273 5.073470 6.548393 12.868152 5.673275 29 C 6.217040 5.551851 7.214576 13.945324 6.354997 30 C 5.952537 5.471622 6.687910 13.800513 6.259745 31 C 4.938825 4.910867 5.360953 12.572991 5.474828 32 H 2.097375 2.149941 6.306086 9.547515 1.080732 33 H 3.230636 2.143583 6.153161 12.238744 3.144724 34 H 3.183387 4.948458 1.961202 8.168754 4.305865 35 H 5.087976 6.147959 3.317774 10.941570 6.150215 36 H 6.884288 8.930841 3.344343 7.699988 8.181710 37 H 6.847157 9.059542 4.065113 5.629831 8.038603 38 H 8.028117 10.253010 5.831567 3.483623 9.046541 39 H 6.588011 8.618502 4.893816 3.489405 7.420783 40 H 5.097276 7.171866 2.528040 5.643669 6.169257 41 H 4.220458 4.524303 4.955783 10.755299 4.599031 42 H 7.165151 6.279510 8.287543 14.949244 7.182956 43 H 6.744882 6.151133 7.440584 14.702873 7.030060 44 H 3.259607 3.965352 4.086842 10.966448 4.120347 45 H 2.507170 4.178440 2.754719 9.210424 3.736046 46 H 5.621558 6.933422 3.006142 9.654337 6.640452 47 H 6.627318 7.918426 3.469820 10.538766 7.732039 48 H 6.095215 6.952799 4.188047 11.338039 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380490 1.552108 0.000000 14 C 4.801646 2.546742 1.563647 0.000000 15 C 5.891894 3.919458 2.561060 1.535051 0.000000 16 C 5.455923 2.975744 2.527324 1.506669 2.481832 17 C 7.229033 4.805514 4.827546 3.916472 4.667648 18 C 6.667987 4.391123 4.281425 3.673975 4.351634 19 C 10.330474 8.961170 8.939243 8.924431 9.274608 20 C 7.366245 5.365349 5.294166 4.938757 5.488072 21 C 8.345198 6.398572 6.530824 6.145088 6.774875 22 C 9.214914 7.475276 7.596892 7.342408 7.890603 23 C 9.213372 7.668133 7.634502 7.542100 7.939742 24 C 8.334256 6.830319 6.609513 6.601392 6.880592 25 C 7.367914 5.636559 5.356553 5.241280 5.570707 26 C 3.313422 2.514658 1.525440 2.537088 3.000441 27 C 3.711274 3.579588 2.535115 3.621904 3.666176 28 C 4.379453 4.715227 3.805638 4.765442 4.658599 29 C 4.705260 5.072306 4.346934 5.118571 5.099417 30 C 4.392299 4.384548 3.843940 4.416956 4.642286 31 C 3.702381 3.103889 2.557425 3.121707 3.620388 32 H 3.128339 4.456548 5.220773 6.623068 7.623293 33 H 1.080487 2.867039 3.580537 4.883178 5.917517 34 H 4.326820 2.644619 1.931329 2.507982 3.107119 35 H 4.933354 2.744576 2.164613 1.092171 2.154604 36 H 8.153284 5.766495 5.886867 4.952380 5.664551 37 H 8.588679 6.546983 6.816532 6.306901 7.048969 38 H 10.049018 8.333741 8.556328 8.272491 8.869298 39 H 8.581140 7.288567 6.952880 7.078244 7.222984 40 H 6.822772 5.152596 4.643079 4.617559 4.797655 41 H 3.979957 3.821845 2.729825 3.865831 3.819174 42 H 5.535991 6.119008 5.429691 6.169034 6.063394 43 H 5.047545 5.061102 4.689136 5.087620 5.353324 44 H 2.737433 1.090178 2.183709 2.824581 4.234388 45 H 3.301971 1.089541 2.177439 2.730623 4.176340 46 H 6.050627 4.215426 2.777058 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885033 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718348 3.028922 2.501465 3.717648 1.398531 22 C 5.973392 4.403680 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540148 4.932863 3.762615 2.453798 2.418187 25 C 4.158406 3.753224 2.486497 3.719713 1.397670 26 C 3.869845 6.254710 5.768850 10.311381 6.779078 27 C 4.880529 7.249790 6.575021 10.562593 7.396994 28 C 6.130258 8.536178 7.923466 11.900648 8.774655 29 C 6.575740 8.987572 8.560701 12.938543 9.562234 30 C 5.867739 8.211905 7.964555 12.743810 9.100190 31 C 4.528020 6.853831 6.612097 11.496474 7.769605 32 H 6.742762 7.914505 7.011104 8.798115 7.081412 33 H 5.746389 7.658082 7.228179 11.255273 8.074448 34 H 2.474106 4.225375 3.211214 7.113464 3.810179 35 H 2.119766 4.262939 4.330782 9.802264 5.703119 36 H 3.490692 1.079139 2.203808 6.596899 2.931258 37 H 4.821503 2.743980 2.723854 4.582883 2.157278 38 H 6.860834 5.069339 4.645772 2.670527 3.401931 39 H 6.182216 5.870255 4.631731 2.672863 3.401049 40 H 3.778543 4.019616 2.684243 4.593212 2.146479 41 H 4.904322 7.156603 6.307585 9.811083 6.943515 42 H 7.639392 10.053118 9.636627 13.957833 10.632571 43 H 6.506231 8.763123 8.656875 13.628132 9.867355 44 H 3.400080 5.170459 5.022239 9.879288 6.135974 45 H 2.558893 3.943976 3.543066 8.124846 4.482526 46 H 2.770012 4.799539 4.202645 8.595162 5.103883 47 H 2.686102 4.466788 4.388922 9.434094 5.580483 48 H 3.436651 5.700045 5.408252 10.257262 6.537447 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042188 9.084492 9.045282 7.945182 6.735478 27 C 8.719927 9.630797 9.394178 8.181393 7.095202 28 C 10.100116 11.012920 10.754785 9.521521 8.457578 29 C 10.849748 11.861601 11.730242 10.552623 9.408175 30 C 10.321265 11.431529 11.461753 10.378839 9.147441 31 C 8.966256 10.098742 10.187344 9.154943 7.893509 32 H 7.840309 8.276775 8.007479 7.256952 6.763290 33 H 9.082904 10.036279 10.088877 9.190201 8.144451 34 H 5.130282 6.017331 5.859945 4.746444 3.564701 35 H 6.797618 8.066597 8.396719 7.543983 6.170926 36 H 2.929310 4.245971 5.259984 5.268291 4.272707 37 H 1.084137 2.132385 3.384096 3.865751 3.395237 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141938 1.082839 41 H 8.285348 9.081951 8.713669 7.448300 6.463002 42 H 11.926865 12.928189 12.768841 11.571000 10.447682 43 H 11.040671 12.203088 12.317366 11.281490 10.017633 44 H 7.090713 8.244581 8.557826 7.787043 6.556657 45 H 5.413391 6.511679 6.812636 6.099649 4.913851 46 H 6.457846 7.445116 7.323671 6.167791 4.937657 47 H 6.776730 7.932036 8.084707 7.119833 5.807998 48 H 7.837834 8.941696 8.944270 7.835623 6.553107 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660979 5.655545 6.493289 7.263066 7.268232 33 H 3.139870 3.619062 4.026073 4.049338 3.616187 34 H 3.201537 3.615002 4.998084 5.879701 5.637723 35 H 2.758636 4.033981 4.985815 5.040567 4.088533 36 H 7.308526 8.324965 9.605879 10.026601 9.206679 37 H 8.337268 9.154980 10.520288 11.155489 10.503013 38 H 10.059566 10.651275 12.034949 12.853444 12.376988 39 H 8.172578 8.225669 9.514339 10.638504 10.605612 40 H 5.921369 6.165199 7.505954 8.506555 8.338135 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726120 3.969152 4.899078 4.952538 4.021220 45 H 3.460110 4.490119 5.708638 6.124916 5.416834 46 H 3.319205 3.651105 4.734083 5.440779 5.224098 47 H 4.011040 4.727885 5.640799 5.965560 5.414586 48 H 2.674017 3.196305 3.933211 4.245560 3.861648 31 32 33 34 35 31 C 0.000000 32 H 6.516389 0.000000 33 H 3.128571 4.158445 0.000000 34 H 4.437025 4.934867 4.911511 0.000000 35 H 2.822058 7.124886 4.814842 3.506071 0.000000 36 H 7.851671 8.718843 8.589394 5.264570 5.207350 37 H 9.126893 8.298005 9.263204 5.657318 6.806051 38 H 11.029174 9.025755 10.875266 7.038945 8.934042 39 H 9.456514 7.310816 9.459508 5.028754 8.083671 40 H 7.142061 6.411505 7.557760 2.781604 5.630653 41 H 3.363022 5.301004 4.159851 3.175949 4.518451 42 H 3.383933 8.049190 4.813681 6.931872 6.047469 43 H 2.131760 8.058588 4.140104 6.556103 4.556135 44 H 2.785539 5.155751 2.705621 3.635895 2.578557 45 H 4.092608 4.583712 3.796955 2.550768 3.021600 46 H 4.245169 7.382252 6.227251 2.679910 3.059485 47 H 4.435596 8.574535 6.848997 3.916087 2.519364 48 H 3.077756 7.890655 5.746821 3.777894 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318229 0.000000 38 H 4.710403 2.458445 0.000000 39 H 6.280016 4.949500 4.293819 0.000000 40 H 4.740659 4.289741 4.949694 2.472888 0.000000 41 H 8.232533 8.831816 10.124638 7.389883 5.487402 42 H 11.088047 12.237909 13.925106 11.616295 9.525973 43 H 9.708397 11.138142 13.116462 11.561528 9.251109 44 H 6.066315 7.098693 9.049539 8.302166 6.116817 45 H 4.852511 5.510520 7.327789 6.672189 4.604560 46 H 5.807946 6.890401 8.470672 6.393380 4.055654 47 H 5.354493 6.961467 8.862530 7.537753 5.147857 48 H 6.693427 8.112304 9.930215 8.103177 5.716250 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458666 5.951108 4.496248 0.000000 45 H 4.572981 7.182440 6.060080 1.771719 0.000000 46 H 3.492032 6.395903 6.057941 4.764045 4.401443 47 H 4.896172 6.880267 5.993626 4.925797 4.822365 48 H 3.557667 5.141867 4.557526 4.424710 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5207433715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000035 0.000013 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3489. Iteration 1 A*A^-1 deviation from orthogonality is 4.36D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3489. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2354 1321. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 -0.000000230 -0.000000537 -0.000000447 2 9 0.000000012 -0.000000033 -0.000000157 3 9 0.000000763 0.000000807 0.000000353 4 8 0.000000331 0.000000121 0.000000146 5 7 -0.000000370 0.000000015 0.000000280 6 7 -0.000000515 0.000000481 0.000000668 7 7 -0.000000172 0.000000370 0.000000754 8 7 0.000000007 -0.000000084 -0.000000494 9 7 -0.000000458 -0.000000125 0.000000043 10 6 -0.000000392 0.000000322 0.000000624 11 6 -0.000000587 0.000000264 0.000000759 12 6 -0.000000112 -0.000000007 -0.000000002 13 6 -0.000000085 0.000000100 0.000000130 14 6 0.000000132 -0.000000135 -0.000000289 15 6 0.000000417 -0.000000038 -0.000000381 16 6 0.000000243 -0.000000465 -0.000000126 17 6 -0.000000402 -0.000000584 -0.000000581 18 6 -0.000000119 -0.000000350 -0.000000438 19 6 -0.000000238 -0.000000227 0.000000054 20 6 -0.000000221 -0.000000328 -0.000000195 21 6 -0.000000426 -0.000000536 -0.000000082 22 6 -0.000000617 -0.000000403 -0.000000172 23 6 -0.000000243 -0.000000290 0.000000033 24 6 -0.000000017 -0.000000069 -0.000000122 25 6 0.000000145 -0.000000161 -0.000000271 26 6 0.000000284 0.000000211 0.000000111 27 6 0.000000460 0.000000443 0.000000202 28 6 0.000000434 0.000000676 0.000000331 29 6 0.000000521 0.000000509 0.000000186 30 6 0.000000410 0.000000300 0.000000035 31 6 0.000000278 0.000000132 -0.000000097 32 1 -0.000000567 0.000000447 0.000000873 33 1 -0.000000299 0.000000348 0.000000459 34 1 0.000000139 0.000000130 -0.000000015 35 1 0.000000113 -0.000000289 -0.000000289 36 1 -0.000000330 -0.000000788 -0.000000621 37 1 -0.000000493 -0.000000771 -0.000000362 38 1 -0.000000642 -0.000000634 -0.000000219 39 1 0.000000087 0.000000114 0.000000041 40 1 0.000000150 0.000000021 -0.000000040 41 1 0.000000435 0.000000537 0.000000278 42 1 0.000000627 0.000000646 0.000000268 43 1 0.000000325 0.000000229 0.000000008 44 1 -0.000000271 -0.000000149 0.000000117 45 1 -0.000000340 -0.000000153 -0.000000017 46 1 0.000000592 0.000000063 -0.000000313 47 1 0.000000614 -0.000000165 -0.000000608 48 1 0.000000626 0.000000034 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000873 RMS 0.000000377 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 0.000000075 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 13 107 DE= -3.18D-11 DEPred=-4.25D-11 R= 7.49D-01 Trust test= 7.49D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 -1 Eigenvalues --- 0.00242 0.00257 0.00308 0.00387 0.00795 Eigenvalues --- 0.01019 0.01221 0.01434 0.01638 0.01708 Eigenvalues --- 0.01827 0.01951 0.01992 0.02124 0.02134 Eigenvalues --- 0.02177 0.02184 0.02214 0.02226 0.02233 Eigenvalues --- 0.02238 0.02248 0.02250 0.02264 0.02275 Eigenvalues --- 0.02289 0.02297 0.02304 0.02321 0.02378 Eigenvalues --- 0.02516 0.02625 0.02809 0.03292 0.03550 Eigenvalues --- 0.04355 0.04798 0.04972 0.05132 0.05487 Eigenvalues --- 0.05596 0.05707 0.06002 0.06540 0.06989 Eigenvalues --- 0.07370 0.08261 0.09101 0.09529 0.12796 Eigenvalues --- 0.15560 0.15870 0.15926 0.15998 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16012 0.16019 Eigenvalues --- 0.16039 0.16090 0.16929 0.17361 0.17643 Eigenvalues --- 0.19401 0.19857 0.21362 0.22035 0.22288 Eigenvalues --- 0.22741 0.23043 0.23401 0.23623 0.23739 Eigenvalues --- 0.24117 0.24671 0.24961 0.25006 0.25107 Eigenvalues --- 0.25227 0.25609 0.25868 0.26305 0.27145 Eigenvalues --- 0.28418 0.28979 0.29578 0.30559 0.31117 Eigenvalues --- 0.32829 0.33941 0.34424 0.34597 0.34738 Eigenvalues --- 0.34865 0.34963 0.35051 0.35103 0.35483 Eigenvalues --- 0.35533 0.35568 0.35593 0.35630 0.35665 Eigenvalues --- 0.35911 0.35965 0.36106 0.36278 0.37694 Eigenvalues --- 0.39707 0.40204 0.40832 0.42665 0.42848 Eigenvalues --- 0.43416 0.44386 0.46107 0.46178 0.47015 Eigenvalues --- 0.47234 0.47305 0.47640 0.48023 0.48270 Eigenvalues --- 0.48509 0.49027 0.50305 0.51979 0.52552 Eigenvalues --- 0.53102 0.53985 0.55674 0.59899 0.63538 Eigenvalues --- 0.66331 1.14758 1.31333 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.15190178D-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: 0.49400 0.50600 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28204 0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 0.00000 -0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 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2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 0.00000 2.63974 R40 2.61647 0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 -0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 0.00000 -0.00000 2.61534 R46 2.04340 0.00000 -0.00000 0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -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=-3.415165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972949 7.928200 6.664834 2 9 0 -2.016159 10.804517 2.820274 3 9 0 2.344729 9.414231 -0.075981 4 8 0 1.087823 8.427464 4.442848 5 7 0 1.127869 11.183914 5.098873 6 7 0 2.113239 10.903740 5.981229 7 7 0 2.743713 12.571470 4.596197 8 7 0 -0.486055 7.382800 6.488525 9 7 0 3.760043 4.253330 12.002155 10 6 0 3.054935 11.759011 5.639454 11 6 0 1.526713 12.177237 4.283541 12 6 0 -0.105709 10.428689 5.104398 13 6 0 -0.056826 9.192873 4.166629 14 6 0 -1.345888 8.330524 4.365781 15 6 0 -1.351022 7.105472 3.440793 16 6 0 -1.469453 7.876118 5.796969 17 6 0 -2.189799 7.236958 8.030570 18 6 0 -0.870084 7.019974 7.764924 19 6 0 2.981403 4.724916 11.288181 20 6 0 0.124258 6.439271 8.684712 21 6 0 -0.111588 6.383531 10.062086 22 6 0 0.818877 5.820928 10.917631 23 6 0 2.013443 5.307997 10.404200 24 6 0 2.264003 5.367341 9.031247 25 6 0 1.324893 5.929126 8.183005 26 6 0 0.055932 9.654895 2.717219 27 6 0 1.166442 9.314377 1.949499 28 6 0 1.262911 9.758381 0.642231 29 6 0 0.289382 10.541638 0.048763 30 6 0 -0.823596 10.889378 0.803622 31 6 0 -0.916902 10.443663 2.108421 32 1 0 3.998578 11.804275 6.164308 33 1 0 0.904306 12.576075 3.495512 34 1 0 0.953505 8.014716 5.316066 35 1 0 -2.208348 8.957933 4.130500 36 1 0 -2.739663 7.013057 8.931713 37 1 0 -1.023512 6.799282 10.475485 38 1 0 0.630534 5.783522 11.984229 39 1 0 3.191735 4.971192 8.635012 40 1 0 1.514468 5.971073 7.117716 41 1 0 1.950165 8.707150 2.381131 42 1 0 0.405459 10.868384 -0.977348 43 1 0 -1.620075 11.499992 0.395495 44 1 0 -0.926494 11.086838 4.818670 45 1 0 -0.258426 10.105042 6.133490 46 1 0 -0.459443 6.501163 3.614689 47 1 0 -2.233431 6.489524 3.626986 48 1 0 -1.363293 7.411825 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895844 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655786 4.232946 4.793051 0.000000 5 N 5.465218 3.901393 5.602824 2.833724 0.000000 6 N 5.932155 5.201289 6.241956 3.090314 1.352036 7 N 7.649799 5.378885 5.653016 4.465230 2.188366 8 N 2.552095 5.244562 7.431876 2.784457 4.357103 9 N 9.344776 12.672391 13.210578 9.039207 10.129987 10 C 7.215394 5.880037 6.218407 4.049766 2.082438 11 C 6.631125 4.071541 5.225780 3.778730 1.345561 12 C 4.111990 3.001381 5.819802 2.422203 1.446413 13 C 4.042796 2.872117 4.880184 1.404411 2.497364 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701617 3.809250 5.599700 2.949532 5.052507 16 C 1.736779 4.211309 7.169750 2.945723 4.263207 17 C 1.719411 6.317026 9.540369 5.003185 5.931293 18 C 2.541085 6.331336 8.806093 4.104949 5.332732 19 C 8.190890 11.560391 12.310126 8.009562 9.135742 20 C 3.986165 7.617637 9.514758 4.782758 6.031344 21 C 4.702628 8.695766 10.862736 6.098531 7.015227 22 C 6.074934 9.921733 11.666171 6.984924 7.919282 23 C 6.761097 10.196341 11.260778 6.791580 7.965999 24 C 6.291549 9.298326 9.966215 5.639251 7.112446 25 C 4.977207 7.980662 9.022022 4.504072 6.096186 26 C 5.266807 2.371879 3.619182 2.355671 3.026421 27 C 6.425762 3.620458 2.345400 2.647563 3.662679 28 C 7.587082 4.073153 1.343353 4.030718 4.681030 29 C 7.825934 3.614677 2.347564 4.941176 5.159379 30 C 6.909565 2.344417 3.603893 4.791504 4.726960 31 C 5.596050 1.358424 4.058273 3.678795 3.697549 32 H 7.992288 6.954074 6.883948 4.778993 3.124255 33 H 6.832309 3.481879 4.982733 4.259355 2.135149 34 H 4.152553 4.778167 5.741804 0.975147 3.181414 35 H 2.840389 2.272334 6.215561 3.353163 4.125904 36 H 2.455738 7.228300 10.618627 6.066309 6.858900 37 H 4.426718 8.696523 11.380529 6.595560 7.263704 38 H 6.773529 10.779306 12.710986 8.004496 8.764684 39 H 7.115393 9.744794 9.815264 5.826362 7.440546 40 H 4.916540 7.368550 8.018350 3.656610 5.603472 41 H 6.572208 4.508162 2.587091 2.252230 3.767845 42 H 8.857836 4.504470 2.586076 5.983498 6.127145 43 H 7.341156 2.553453 4.504704 5.757969 5.456452 44 H 4.192051 2.293614 6.120141 3.357229 2.075655 45 H 3.519887 3.815270 6.768394 2.735859 2.038678 46 H 4.202086 4.644709 5.474523 2.605862 5.162414 47 H 3.441685 4.395129 6.574605 3.930899 5.958363 48 H 4.593701 3.481199 4.884394 3.352521 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405757 6.398015 0.000000 9 N 9.120936 11.183586 7.630403 0.000000 10 C 1.317228 1.358431 5.693044 9.864907 0.000000 11 C 2.201806 1.316914 5.647991 11.285082 2.085397 12 C 2.432743 3.601248 3.367180 10.032853 3.470694 13 C 3.305907 4.409360 2.975198 10.018136 4.293872 14 C 4.603985 5.896062 2.478615 10.050285 5.722239 15 C 5.734262 6.926684 3.180212 10.370854 6.775102 16 C 4.694266 6.421756 1.299494 8.886875 5.964206 17 C 6.013421 8.036882 2.302590 7.750880 7.326230 18 C 5.212046 7.342987 1.381418 6.859047 6.510136 19 C 8.191173 10.315404 6.490325 1.156906 9.021752 20 C 5.585369 7.821851 2.466975 5.385415 6.794269 21 C 6.483483 8.736090 3.729491 4.826090 7.647374 22 C 7.202668 9.446446 4.874349 3.504856 8.253480 23 C 7.133371 9.328678 5.087712 2.591600 8.087218 24 C 6.322742 8.473445 4.253273 3.507912 7.278962 25 C 5.496917 7.681079 2.874712 4.829508 6.591681 26 C 4.055353 4.388751 4.436092 11.362543 4.686234 27 C 4.435916 4.483464 5.202354 11.549756 4.812319 28 C 5.526283 5.073469 6.548390 12.868144 5.673280 29 C 6.217051 5.551857 7.214574 13.945317 6.355007 30 C 5.952547 5.471632 6.687910 13.800508 6.259756 31 C 4.938832 4.910875 5.360953 12.572987 5.474836 32 H 2.097375 2.149941 6.306067 9.547467 1.080732 33 H 3.230636 2.143582 6.153156 12.238721 3.144724 34 H 3.183377 4.948441 1.961201 8.168749 4.305849 35 H 5.087974 6.147961 3.317773 10.941569 6.150214 36 H 6.884289 8.930849 3.344343 7.699993 8.181713 37 H 6.847198 9.059590 4.065121 5.629829 8.038647 38 H 8.028142 10.253037 5.831571 3.483623 9.046566 39 H 6.587932 8.618408 4.893812 3.489406 7.420685 40 H 5.097189 7.171774 2.528033 5.643668 6.169159 41 H 4.220463 4.524290 4.955780 10.755291 4.599027 42 H 7.165163 6.279518 8.287542 14.949237 7.182967 43 H 6.744892 6.151147 7.440583 14.702868 7.030072 44 H 3.259608 3.965355 4.086844 10.966445 4.120349 45 H 2.507169 4.178441 2.754717 9.210421 3.736047 46 H 5.621556 6.933412 3.006148 9.654346 6.640444 47 H 6.627315 7.918422 3.469823 10.538774 7.732034 48 H 6.095218 6.952797 4.188051 11.338046 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975746 2.527325 1.506669 2.481832 17 C 7.229042 4.805524 4.827549 3.916472 4.667643 18 C 6.667985 4.391127 4.281426 3.673976 4.351634 19 C 10.330450 8.961164 8.939239 8.924431 9.274614 20 C 7.366236 5.365350 5.294166 4.938758 5.488075 21 C 8.345217 6.398594 6.530836 6.145093 6.774874 22 C 9.214925 7.475292 7.596901 7.342412 7.890603 23 C 9.213351 7.668128 7.634499 7.542100 7.939747 24 C 8.334207 6.830294 6.609498 6.601389 6.880602 25 C 7.367866 5.636534 5.356536 5.241277 5.570718 26 C 3.313422 2.514659 1.525440 2.537088 3.000440 27 C 3.711269 3.579588 2.535115 3.621904 3.666175 28 C 4.379451 4.715227 3.805638 4.765442 4.658597 29 C 4.705264 5.072307 4.346934 5.118572 5.099414 30 C 4.392308 4.384549 3.843940 4.416956 4.642283 31 C 3.702388 3.103890 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220770 6.623063 7.623287 33 H 1.080487 2.867040 3.580535 4.883181 5.917517 34 H 4.326807 2.644618 1.931329 2.507984 3.107124 35 H 4.933358 2.744575 2.164613 1.092171 2.154604 36 H 8.153295 5.766506 5.886871 4.952379 5.664545 37 H 8.588726 6.547025 6.816556 6.306910 7.048965 38 H 10.049046 8.333768 8.556343 8.272497 8.869296 39 H 8.581065 7.288527 6.952854 7.078238 7.222998 40 H 6.822695 5.152549 4.643046 4.617552 4.797672 41 H 3.979947 3.821845 2.729825 3.865831 3.819174 42 H 5.535997 6.119008 5.429691 6.169034 6.063390 43 H 5.047557 5.061103 4.689136 5.087621 5.353320 44 H 2.737435 1.090178 2.183709 2.824584 4.234389 45 H 3.301972 1.089541 2.177438 2.730620 4.176339 46 H 6.050619 4.215426 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173208 1.092111 48 H 5.885032 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718351 3.028920 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540146 4.932868 3.762616 2.453798 2.418188 25 C 4.158404 3.753229 2.486498 3.719713 1.397670 26 C 3.869846 6.254713 5.768851 10.311376 6.779077 27 C 4.880528 7.249790 6.575020 10.562586 7.396991 28 C 6.130257 8.536178 7.923465 11.900640 8.774652 29 C 6.575740 8.987574 8.560701 12.938537 9.562232 30 C 5.867740 8.211910 7.964557 12.743806 9.100190 31 C 4.528022 6.853836 6.612099 11.496471 7.769605 32 H 6.742753 7.914501 7.011089 8.798070 7.081388 33 H 5.746393 7.658095 7.228181 11.255253 8.074443 34 H 2.474107 4.225376 3.211214 7.113460 3.810177 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596904 2.931260 37 H 4.821509 2.743975 2.723855 4.582882 2.157279 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182213 5.870260 4.631731 2.672864 3.401050 40 H 3.778539 4.019623 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307582 9.811075 6.943511 42 H 7.639393 10.053120 9.636627 13.957826 10.632569 43 H 6.506233 8.763129 8.656877 13.628128 9.867356 44 H 3.400088 5.170476 5.022248 9.879286 6.135979 45 H 2.558893 3.943986 3.543070 8.124845 4.482528 46 H 2.770012 4.799535 4.202647 8.595171 5.103888 47 H 2.686100 4.466779 4.388920 9.434101 5.580485 48 H 3.436651 5.700041 5.408253 10.257269 6.537450 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042199 9.084501 9.045278 7.945166 6.735462 27 C 8.719936 9.630803 9.394172 8.181375 7.095184 28 C 10.100125 11.012926 10.754778 9.521502 8.457559 29 C 10.849758 11.861608 11.730237 10.552606 9.408158 30 C 10.321277 11.431539 11.461750 10.378823 9.147426 31 C 8.966269 10.098751 10.187342 9.154929 7.893495 32 H 7.840319 8.276776 8.007439 7.256873 6.763217 33 H 9.082926 10.036292 10.088862 9.190158 8.144411 34 H 5.130292 6.017338 5.859941 4.746427 3.564682 35 H 6.797622 8.066600 8.396718 7.543978 6.170921 36 H 2.929305 4.245969 5.259987 5.268299 4.272715 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285355 9.081956 8.713661 7.448279 6.462982 42 H 11.926875 12.928196 12.768836 11.570983 10.447665 43 H 11.040683 12.203098 12.317363 11.281476 10.017620 44 H 7.090739 8.244601 8.557826 7.787023 6.556637 45 H 5.413417 6.511699 6.812636 6.099628 4.913827 46 H 6.457845 7.445118 7.323679 6.167805 4.937671 47 H 6.776722 7.932030 8.084713 7.119849 5.808014 48 H 7.837835 8.941697 8.944276 7.835633 6.553117 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660982 5.655547 6.493296 7.263077 7.268243 33 H 3.139868 3.619054 4.026066 4.049339 3.616195 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033984 4.985818 5.040570 4.088537 36 H 7.308529 8.324965 9.605879 10.026604 9.206684 37 H 8.337291 9.155001 10.520308 11.155512 10.503037 38 H 10.059581 10.651288 12.034962 12.853458 12.377004 39 H 8.172552 8.225639 9.514309 10.638476 10.605586 40 H 5.921339 6.165166 7.505923 8.506526 8.338108 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899075 4.952536 4.021218 45 H 3.460110 4.490120 5.708639 6.124916 5.416834 46 H 3.319201 3.651100 4.734077 5.440772 5.224092 47 H 4.011039 4.727885 5.640798 5.965559 5.414585 48 H 2.674017 3.196307 3.933211 4.245558 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516397 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934850 4.911501 0.000000 35 H 2.822061 7.124884 4.814850 3.506072 0.000000 36 H 7.851676 8.718841 8.589410 5.264572 5.207349 37 H 9.126918 8.298047 9.263253 5.657338 6.806060 38 H 11.029190 9.025777 10.875295 7.038958 8.934047 39 H 9.456490 7.310704 9.459441 5.028728 8.083664 40 H 7.142034 6.411399 7.557693 2.781564 5.630644 41 H 3.363022 5.301001 4.159838 3.175947 4.518453 42 H 3.383933 8.049202 4.813682 6.931871 6.047473 43 H 2.131760 8.058601 4.140116 6.556103 4.556138 44 H 2.785537 5.155753 2.705625 3.635896 2.578559 45 H 4.092607 4.583713 3.796956 2.550769 3.021593 46 H 4.245164 7.382243 6.227245 2.679916 3.059485 47 H 4.435595 8.574528 6.848999 3.916090 2.519365 48 H 3.077752 7.890654 5.746821 3.777901 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318213 0.000000 38 H 4.710397 2.458443 0.000000 39 H 6.280026 4.949500 4.293819 0.000000 40 H 4.740670 4.289742 4.949694 2.472887 0.000000 41 H 8.232531 8.831834 10.124649 7.389851 5.487366 42 H 11.088049 12.237931 13.925120 11.616267 9.525945 43 H 9.708403 11.138167 13.116479 11.561504 9.251084 44 H 6.066333 7.098740 9.049570 8.302132 6.116777 45 H 4.852522 5.510566 7.327819 6.672154 4.604515 46 H 5.807941 6.890397 8.470670 6.393399 4.055677 47 H 5.354483 6.961451 8.862519 7.537777 5.147887 48 H 6.693421 8.112302 9.930215 8.103189 5.716264 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951105 4.496246 0.000000 45 H 4.572983 7.182440 6.060079 1.771719 0.000000 46 H 3.492028 6.395896 6.057935 4.764045 4.401444 47 H 4.896172 6.880265 5.993624 4.925799 4.822362 48 H 3.557671 5.141865 4.557520 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210161958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000014 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2764. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1334 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1861. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3135 1529. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000064 -0.000000596 -0.000000607 2 9 0.000000119 -0.000000098 -0.000000142 3 9 0.000000680 0.000000850 0.000000413 4 8 0.000000083 0.000000250 0.000000067 5 7 -0.000000221 0.000000161 0.000000332 6 7 -0.000000440 0.000000155 0.000000465 7 7 -0.000000645 0.000000486 0.000000696 8 7 0.000000067 -0.000000298 -0.000000092 9 7 -0.000000316 -0.000000198 0.000000153 10 6 -0.000000510 0.000000291 0.000000821 11 6 -0.000000251 0.000000370 0.000000507 12 6 -0.000000305 -0.000000000 0.000000181 13 6 0.000000223 0.000000068 -0.000000039 14 6 0.000000182 -0.000000192 -0.000000268 15 6 0.000000578 -0.000000050 -0.000000423 16 6 -0.000000068 -0.000000213 -0.000000356 17 6 -0.000000086 -0.000000625 -0.000000509 18 6 -0.000000137 -0.000000410 -0.000000326 19 6 -0.000000455 -0.000000126 -0.000000076 20 6 -0.000000163 -0.000000346 -0.000000304 21 6 -0.000000370 -0.000000505 -0.000000351 22 6 -0.000000327 -0.000000516 -0.000000193 23 6 -0.000000298 -0.000000237 -0.000000100 24 6 -0.000000107 -0.000000076 0.000000048 25 6 -0.000000108 -0.000000124 -0.000000031 26 6 0.000000244 0.000000252 0.000000040 27 6 0.000000366 0.000000496 0.000000234 28 6 0.000000643 0.000000564 0.000000228 29 6 0.000000503 0.000000546 0.000000215 30 6 0.000000339 0.000000298 0.000000082 31 6 0.000000213 0.000000138 0.000000056 32 1 -0.000000542 0.000000458 0.000000902 33 1 -0.000000269 0.000000216 0.000000525 34 1 0.000000071 0.000000094 0.000000071 35 1 0.000000153 -0.000000232 -0.000000358 36 1 -0.000000320 -0.000000796 -0.000000596 37 1 -0.000000535 -0.000000669 -0.000000383 38 1 -0.000000587 -0.000000596 -0.000000245 39 1 -0.000000015 0.000000093 0.000000094 40 1 0.000000093 -0.000000005 -0.000000071 41 1 0.000000438 0.000000535 0.000000252 42 1 0.000000646 0.000000652 0.000000220 43 1 0.000000351 0.000000218 -0.000000011 44 1 -0.000000260 -0.000000113 0.000000061 45 1 -0.000000305 -0.000000135 0.000000069 46 1 0.000000544 0.000000076 -0.000000325 47 1 0.000000546 -0.000000191 -0.000000582 48 1 0.000000621 0.000000078 -0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000902 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000034 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 14 108 DE= 2.18D-11 DEPred=-3.42D-11 R=-6.39D-01 Trust test=-6.39D-01 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00224 0.00286 0.00326 0.00418 0.00791 Eigenvalues --- 0.01020 0.01220 0.01439 0.01637 0.01682 Eigenvalues --- 0.01827 0.01951 0.01992 0.02124 0.02134 Eigenvalues --- 0.02177 0.02184 0.02215 0.02226 0.02233 Eigenvalues --- 0.02238 0.02248 0.02251 0.02264 0.02275 Eigenvalues --- 0.02292 0.02296 0.02305 0.02322 0.02388 Eigenvalues --- 0.02518 0.02612 0.02805 0.03288 0.03549 Eigenvalues --- 0.04336 0.04798 0.04973 0.05135 0.05486 Eigenvalues --- 0.05597 0.05702 0.05998 0.06557 0.06965 Eigenvalues --- 0.07354 0.08268 0.09110 0.09509 0.12781 Eigenvalues --- 0.15543 0.15874 0.15928 0.15998 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16012 0.16019 Eigenvalues --- 0.16037 0.16090 0.16935 0.17386 0.17663 Eigenvalues --- 0.19420 0.19837 0.21362 0.22035 0.22286 Eigenvalues --- 0.22746 0.23051 0.23396 0.23613 0.23739 Eigenvalues --- 0.24111 0.24671 0.24956 0.25006 0.25106 Eigenvalues --- 0.25232 0.25598 0.25869 0.26254 0.27028 Eigenvalues --- 0.28380 0.28978 0.29573 0.30558 0.31113 Eigenvalues --- 0.32831 0.33952 0.34382 0.34600 0.34738 Eigenvalues --- 0.34789 0.34968 0.35053 0.35107 0.35481 Eigenvalues --- 0.35533 0.35567 0.35592 0.35628 0.35668 Eigenvalues --- 0.35905 0.35973 0.36106 0.36275 0.37693 Eigenvalues --- 0.39630 0.40181 0.40838 0.42671 0.42847 Eigenvalues --- 0.43411 0.44289 0.45955 0.46107 0.47011 Eigenvalues --- 0.47231 0.47301 0.47663 0.47965 0.48295 Eigenvalues --- 0.48481 0.48961 0.50238 0.52052 0.52522 Eigenvalues --- 0.53102 0.53983 0.55660 0.59877 0.63572 Eigenvalues --- 0.66207 1.14555 1.31393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.60576544D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24167570D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 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0.00000 0.00000 0.00000 0.01280 D103 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00031 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 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 0.000019 0.000004 NO Predicted change in Energy=-6.310963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972943 7.928206 6.664834 2 9 0 -2.016160 10.804512 2.820274 3 9 0 2.344734 9.414242 -0.075979 4 8 0 1.087826 8.427465 4.442849 5 7 0 1.127863 11.183918 5.098872 6 7 0 2.113237 10.903748 5.981224 7 7 0 2.743695 12.571490 4.596200 8 7 0 -0.486052 7.382795 6.488523 9 7 0 3.760034 4.253315 12.002156 10 6 0 3.054925 11.759028 5.639453 11 6 0 1.526698 12.177248 4.283543 12 6 0 -0.105711 10.428686 5.104398 13 6 0 -0.056823 9.192872 4.166628 14 6 0 -1.345883 8.330518 4.365779 15 6 0 -1.351012 7.105466 3.440792 16 6 0 -1.469450 7.876115 5.796967 17 6 0 -2.189795 7.236965 8.030572 18 6 0 -0.870081 7.019975 7.764923 19 6 0 2.981397 4.724904 11.288182 20 6 0 0.124259 6.439269 8.684711 21 6 0 -0.111574 6.383559 10.062089 22 6 0 0.818889 5.820953 10.917634 23 6 0 2.013439 5.307988 10.404200 24 6 0 2.263986 5.367302 9.031243 25 6 0 1.324879 5.929090 8.183001 26 6 0 0.055934 9.654896 2.717219 27 6 0 1.166445 9.314381 1.949499 28 6 0 1.262915 9.758387 0.642232 29 6 0 0.289383 10.541641 0.048765 30 6 0 -0.823596 10.889377 0.803623 31 6 0 -0.916902 10.443661 2.108421 32 1 0 3.998568 11.804298 6.164307 33 1 0 0.904287 12.576084 3.495517 34 1 0 0.953508 8.014714 5.316065 35 1 0 -2.208345 8.957925 4.130495 36 1 0 -2.739658 7.013068 8.931716 37 1 0 -1.023484 6.799337 10.475489 38 1 0 0.630557 5.783571 11.984235 39 1 0 3.191705 4.971127 8.635006 40 1 0 1.514443 5.971014 7.117709 41 1 0 1.950170 8.707156 2.381131 42 1 0 0.405461 10.868389 -0.977347 43 1 0 -1.620076 11.499990 0.395496 44 1 0 -0.926499 11.086833 4.818673 45 1 0 -0.258424 10.105039 6.133490 46 1 0 -0.459433 6.501158 3.614692 47 1 0 -2.233421 6.489516 3.626982 48 1 0 -1.363279 7.411819 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895836 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655785 4.232946 4.793052 0.000000 5 N 5.465209 3.901389 5.602821 2.833725 0.000000 6 N 5.932150 5.201286 6.241949 3.090314 1.352036 7 N 7.649789 5.378879 5.653021 4.465239 2.188366 8 N 2.552095 5.244562 7.431878 2.784459 4.357108 9 N 9.344775 12.672393 13.210586 9.039212 10.130000 10 C 7.215387 5.880032 6.218405 4.049772 2.082438 11 C 6.631114 4.071536 5.225784 3.778738 1.345561 12 C 4.111980 3.001380 5.819801 2.422203 1.446413 13 C 4.042792 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875741 2.436859 3.846913 15 C 3.701623 3.809253 5.599702 2.949531 5.052507 16 C 1.736779 4.211306 7.169751 2.945723 4.263206 17 C 1.719412 6.317020 9.540370 5.003184 5.931286 18 C 2.541084 6.331333 8.806095 4.104950 5.332732 19 C 8.190889 11.560392 12.310133 8.009566 9.135754 20 C 3.986164 7.617635 9.514760 4.782759 6.031348 21 C 4.702628 8.695755 10.862730 6.098522 7.015210 22 C 6.074934 9.921724 11.666167 6.984918 7.919271 23 C 6.761095 10.196341 11.260783 6.791584 7.966009 24 C 6.291547 9.298336 9.966230 5.639266 7.112478 25 C 4.977205 7.980671 9.022036 4.504089 6.096219 26 C 5.266804 2.371879 3.619181 2.355671 3.026419 27 C 6.425761 3.620458 2.345400 2.647563 3.662677 28 C 7.587081 4.073153 1.343353 4.030719 4.681027 29 C 7.825931 3.614677 2.347564 4.941177 5.159375 30 C 6.909560 2.344417 3.603893 4.791504 4.726956 31 C 5.596045 1.358424 4.058273 3.678794 3.697545 32 H 7.992283 6.954069 6.883945 4.778999 3.124255 33 H 6.832295 3.481872 4.982742 4.259362 2.135149 34 H 4.152552 4.778166 5.741805 0.975147 3.181418 35 H 2.840388 2.272333 6.215559 3.353162 4.125904 36 H 2.455739 7.228293 10.618627 6.066307 6.858892 37 H 4.426718 8.696502 11.380514 6.595543 7.263667 38 H 6.773530 10.779292 12.710977 8.004485 8.764661 39 H 7.115391 9.744811 9.815288 5.826385 7.440595 40 H 4.916537 7.368568 8.018375 3.656642 5.603527 41 H 6.572208 4.508162 2.587091 2.252231 3.767844 42 H 8.857834 4.504470 2.586076 5.983498 6.127141 43 H 7.341151 2.553453 4.504704 5.757969 5.456448 44 H 4.192036 2.293614 6.120142 3.357229 2.075655 45 H 3.519878 3.815272 6.768393 2.735857 2.038678 46 H 4.202091 4.644712 5.474528 2.605861 5.162416 47 H 3.441695 4.395129 6.574606 3.930899 5.958363 48 H 4.593707 3.481202 4.884392 3.352517 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405765 6.398023 0.000000 9 N 9.120955 11.183611 7.630402 0.000000 10 C 1.317228 1.358431 5.693054 9.864933 0.000000 11 C 2.201806 1.316914 5.647998 11.285100 2.085397 12 C 2.432743 3.601248 3.367182 10.032859 3.470694 13 C 3.305906 4.409364 2.975199 10.018139 4.293874 14 C 4.603986 5.896065 2.478615 10.050285 5.722241 15 C 5.734262 6.926688 3.180209 10.370849 6.775104 16 C 4.694268 6.421757 1.299494 8.886875 5.964209 17 C 6.013418 8.036876 2.302590 7.750878 7.326226 18 C 5.212050 7.342990 1.381418 6.859046 6.510141 19 C 8.191191 10.315426 6.490324 1.156906 9.021776 20 C 5.585378 7.821860 2.466975 5.385415 6.794280 21 C 6.483467 8.736074 3.729488 4.826090 7.647359 22 C 7.202658 9.446436 4.874346 3.504855 8.253472 23 C 7.133387 9.328697 5.087712 2.591600 8.087239 24 C 6.322783 8.473491 4.253275 3.507912 7.279011 25 C 5.496958 7.681123 2.874715 4.829508 6.591728 26 C 4.055349 4.388753 4.436093 11.362547 4.686233 27 C 4.435911 4.483470 5.202356 11.549761 4.812319 28 C 5.526277 5.073472 6.548392 12.868150 5.673278 29 C 6.217044 5.551856 7.214575 13.945323 6.355002 30 C 5.952542 5.471628 6.687910 13.800512 6.259751 31 C 4.938828 4.910872 5.360953 12.572990 5.474832 32 H 2.097375 2.149941 6.306078 9.547498 1.080732 33 H 3.230636 2.143583 6.153160 12.238737 3.144724 34 H 3.183382 4.948452 1.961202 8.168753 4.305859 35 H 5.087976 6.147962 3.317774 10.941570 6.150216 36 H 6.884285 8.930840 3.344343 7.699989 8.181707 37 H 6.847161 9.059548 4.065115 5.629830 8.038607 38 H 8.028118 10.253011 5.831568 3.483623 9.046541 39 H 6.587992 8.618479 4.893815 3.489406 7.420758 40 H 5.097256 7.171844 2.528038 5.643669 6.169233 41 H 4.220460 4.524300 4.955782 10.755297 4.599030 42 H 7.165156 6.279516 8.287543 14.949242 7.182962 43 H 6.744887 6.151141 7.440584 14.702872 7.030066 44 H 3.259607 3.965353 4.086844 10.966448 4.120348 45 H 2.507169 4.178440 2.754719 9.210424 3.736046 46 H 5.621557 6.933420 3.006143 9.654339 6.640450 47 H 6.627317 7.918425 3.469821 10.538768 7.732037 48 H 6.095215 6.952799 4.188048 11.338040 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380490 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891894 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975744 2.527324 1.506669 2.481832 17 C 7.229034 4.805516 4.827546 3.916472 4.667647 18 C 6.667985 4.391124 4.281425 3.673975 4.351634 19 C 10.330467 8.961169 8.939242 8.924431 9.274609 20 C 7.366242 5.365350 5.294166 4.938757 5.488072 21 C 8.345200 6.398577 6.530826 6.145089 6.774875 22 C 9.214914 7.475280 7.596894 7.342409 7.890603 23 C 9.213365 7.668132 7.634502 7.542100 7.939743 24 C 8.334244 6.830314 6.609510 6.601392 6.880594 25 C 7.367902 5.636555 5.356550 5.241280 5.570709 26 C 3.313424 2.514658 1.525440 2.537088 3.000441 27 C 3.711274 3.579587 2.535115 3.621904 3.666176 28 C 4.379454 4.715227 3.805638 4.765442 4.658598 29 C 4.705264 5.072306 4.346934 5.118572 5.099416 30 C 4.392304 4.384548 3.843940 4.416956 4.642286 31 C 3.702386 3.103890 2.557425 3.121708 3.620388 32 H 3.128339 4.456548 5.220772 6.623066 7.623291 33 H 1.080486 2.867039 3.580537 4.883181 5.917519 34 H 4.326816 2.644619 1.931329 2.507983 3.107120 35 H 4.933357 2.744576 2.164613 1.092171 2.154604 36 H 8.153285 5.766497 5.886868 4.952380 5.664550 37 H 8.588687 6.546992 6.816536 6.306902 7.048969 38 H 10.049021 8.333747 8.556331 8.272492 8.869298 39 H 8.581122 7.288559 6.952875 7.078242 7.222986 40 H 6.822755 5.152588 4.643072 4.617558 4.797658 41 H 3.979955 3.821845 2.729824 3.865831 3.819174 42 H 5.535996 6.119008 5.429691 6.169034 6.063393 43 H 5.047552 5.061102 4.689136 5.087621 5.353323 44 H 2.737434 1.090178 2.183709 2.824583 4.234389 45 H 3.301971 1.089541 2.177438 2.730622 4.176340 46 H 6.050626 4.215427 2.777058 2.167138 1.091028 47 H 6.849807 4.714548 3.512396 2.173207 1.092111 48 H 5.885034 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028921 2.501465 3.717648 1.398531 22 C 5.973392 4.403680 3.772249 2.452564 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793821 24 C 5.540147 4.932864 3.762615 2.453798 2.418187 25 C 4.158406 3.753225 2.486497 3.719713 1.397670 26 C 3.869846 6.254711 5.768850 10.311380 6.779077 27 C 4.880529 7.249789 6.575021 10.562591 7.396993 28 C 6.130257 8.536178 7.923465 11.900646 8.774654 29 C 6.575740 8.987572 8.560701 12.938542 9.562233 30 C 5.867739 8.211906 7.964555 12.743809 9.100190 31 C 4.528020 6.853832 6.612097 11.496474 7.769605 32 H 6.742757 7.914500 7.011096 8.798099 7.081401 33 H 5.746391 7.658085 7.228179 11.255267 8.074446 34 H 2.474106 4.225375 3.211214 7.113463 3.810179 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596900 2.931258 37 H 4.821504 2.743979 2.723854 4.582883 2.157278 38 H 6.860835 5.069338 4.645772 2.670527 3.401931 39 H 6.182215 5.870256 4.631731 2.672863 3.401049 40 H 3.778542 4.019618 2.684243 4.593211 2.146479 41 H 4.904321 7.156602 6.307584 9.811081 6.943514 42 H 7.639393 10.053118 9.636627 13.957831 10.632570 43 H 6.506232 8.763125 8.656876 13.628131 9.867355 44 H 3.400083 5.170464 5.022242 9.879288 6.135976 45 H 2.558893 3.943978 3.543067 8.124847 4.482527 46 H 2.770012 4.799538 4.202645 8.595163 5.103884 47 H 2.686102 4.466787 4.388922 9.434095 5.580484 48 H 3.436651 5.700045 5.408252 10.257263 6.537447 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042190 9.084494 9.045281 7.945179 6.735475 27 C 8.719929 9.630798 9.394176 8.181389 7.095198 28 C 10.100118 11.012921 10.754783 9.521517 8.457574 29 C 10.849750 11.861602 11.730240 10.552619 9.408171 30 C 10.321268 11.431531 11.461752 10.378836 9.147438 31 C 8.966259 10.098744 10.187344 9.154940 7.893507 32 H 7.840305 8.276768 8.007464 7.256929 6.763269 33 H 9.082908 10.036280 10.088872 9.190190 8.144442 34 H 5.130284 6.017332 5.859944 4.746441 3.564697 35 H 6.797618 8.066598 8.396718 7.543982 6.170925 36 H 2.929309 4.245970 5.259984 5.268292 4.272708 37 H 1.084137 2.132385 3.384096 3.865751 3.395237 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285348 9.081952 8.713666 7.448295 6.462997 42 H 11.926867 12.928190 12.768840 11.570996 10.447678 43 H 11.040673 12.203090 12.317365 11.281487 10.017631 44 H 7.090719 8.244586 8.557827 7.787040 6.556654 45 H 5.413397 6.511684 6.812637 6.099646 4.913847 46 H 6.457845 7.445116 7.323672 6.167793 4.937660 47 H 6.776729 7.932035 8.084708 7.119837 5.808002 48 H 7.837834 8.941696 8.944270 7.835625 6.553109 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660981 5.655546 6.493293 7.263071 7.268238 33 H 3.139871 3.619061 4.026073 4.049341 3.616193 34 H 3.201536 3.615002 4.998084 5.879700 5.637723 35 H 2.758637 4.033982 4.985816 5.040568 4.088535 36 H 7.308527 8.324964 9.605879 10.026602 9.206681 37 H 8.337273 9.154984 10.520292 11.155494 10.503018 38 H 10.059569 10.651277 12.034952 12.853446 12.376991 39 H 8.172573 8.225663 9.514332 10.638498 10.605607 40 H 5.921363 6.165192 7.505948 8.506549 8.338130 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726119 3.969151 4.899077 4.952537 4.021219 45 H 3.460110 4.490119 5.708638 6.124916 5.416834 46 H 3.319205 3.651105 4.734082 5.440778 5.224097 47 H 4.011040 4.727885 5.640799 5.965559 5.414586 48 H 2.674017 3.196305 3.933211 4.245559 3.861647 31 32 33 34 35 31 C 0.000000 32 H 6.516393 0.000000 33 H 3.128577 4.158446 0.000000 34 H 4.437025 4.934860 4.911508 0.000000 35 H 2.822059 7.124886 4.814847 3.506072 0.000000 36 H 7.851672 8.718837 8.589397 5.264571 5.207349 37 H 9.126898 8.298008 9.263213 5.657323 6.806052 38 H 11.029178 9.025753 10.875270 7.038948 8.934043 39 H 9.456510 7.310787 9.459493 5.028749 8.083670 40 H 7.142056 6.411478 7.557745 2.781596 5.630651 41 H 3.363022 5.301004 4.159847 3.175948 4.518452 42 H 3.383933 8.049196 4.813684 6.931872 6.047470 43 H 2.131760 8.058595 4.140111 6.556103 4.556136 44 H 2.785538 5.155751 2.705622 3.635896 2.578559 45 H 4.092607 4.583712 3.796955 2.550769 3.021598 46 H 4.245168 7.382249 6.227251 2.679911 3.059485 47 H 4.435595 8.574532 6.849000 3.916088 2.519364 48 H 3.077755 7.890654 5.746823 3.777895 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318225 0.000000 38 H 4.710402 2.458444 0.000000 39 H 6.280018 4.949500 4.293819 0.000000 40 H 4.740661 4.289741 4.949694 2.472888 0.000000 41 H 8.232532 8.831819 10.124640 7.389876 5.487394 42 H 11.088047 12.237913 13.925108 11.616289 9.525967 43 H 9.708398 11.138147 13.116466 11.561523 9.251104 44 H 6.066320 7.098704 9.049547 8.302160 6.116810 45 H 4.852512 5.510530 7.327796 6.672183 4.604553 46 H 5.807945 6.890400 8.470671 6.393384 4.055658 47 H 5.354492 6.961464 8.862528 7.537758 5.147863 48 H 6.693426 8.112304 9.930214 8.103179 5.716252 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951107 4.496248 0.000000 45 H 4.572982 7.182440 6.060080 1.771719 0.000000 46 H 3.492031 6.395902 6.057940 4.764046 4.401444 47 H 4.896172 6.880266 5.993625 4.925798 4.822364 48 H 3.557668 5.141866 4.557524 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208175907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000011 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2262 269. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000152 -0.000000609 -0.000000505 2 9 0.000000032 -0.000000045 -0.000000124 3 9 0.000000741 0.000000815 0.000000362 4 8 0.000000250 0.000000140 0.000000163 5 7 -0.000000384 0.000000127 0.000000439 6 7 -0.000000489 0.000000353 0.000000509 7 7 -0.000000192 0.000000410 0.000000725 8 7 -0.000000082 -0.000000074 -0.000000455 9 7 -0.000000392 -0.000000140 0.000000076 10 6 -0.000000490 0.000000357 0.000000702 11 6 -0.000000514 0.000000121 0.000000694 12 6 -0.000000092 -0.000000009 0.000000073 13 6 -0.000000038 0.000000094 0.000000080 14 6 0.000000239 -0.000000079 -0.000000262 15 6 0.000000431 -0.000000030 -0.000000369 16 6 0.000000234 -0.000000429 -0.000000205 17 6 -0.000000382 -0.000000600 -0.000000507 18 6 -0.000000129 -0.000000367 -0.000000435 19 6 -0.000000527 -0.000000080 -0.000000158 20 6 -0.000000212 -0.000000354 -0.000000187 21 6 -0.000000381 -0.000000630 -0.000000055 22 6 -0.000000377 -0.000000561 -0.000000305 23 6 -0.000000200 -0.000000305 0.000000057 24 6 -0.000000075 -0.000000027 0.000000168 25 6 0.000000179 -0.000000142 -0.000000195 26 6 0.000000275 0.000000218 0.000000088 27 6 0.000000478 0.000000428 0.000000171 28 6 0.000000425 0.000000663 0.000000323 29 6 0.000000566 0.000000513 0.000000167 30 6 0.000000407 0.000000290 0.000000051 31 6 0.000000251 0.000000156 -0.000000075 32 1 -0.000000581 0.000000461 0.000000858 33 1 -0.000000290 0.000000345 0.000000430 34 1 0.000000128 0.000000125 -0.000000000 35 1 0.000000109 -0.000000230 -0.000000330 36 1 -0.000000321 -0.000000790 -0.000000616 37 1 -0.000000543 -0.000000769 -0.000000379 38 1 -0.000000655 -0.000000653 -0.000000278 39 1 0.000000050 0.000000183 0.000000056 40 1 0.000000153 0.000000071 -0.000000077 41 1 0.000000425 0.000000548 0.000000268 42 1 0.000000627 0.000000643 0.000000271 43 1 0.000000327 0.000000230 0.000000010 44 1 -0.000000287 -0.000000128 0.000000072 45 1 -0.000000351 -0.000000161 0.000000024 46 1 0.000000590 0.000000072 -0.000000315 47 1 0.000000592 -0.000000187 -0.000000598 48 1 0.000000628 0.000000037 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000543 RMS 0.000000119 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 13 109 DE= 1.68D-11 DEPred=-6.31D-12 R=-2.67D+00 Trust test=-2.67D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00168 0.00271 0.00317 0.00380 0.00795 Eigenvalues --- 0.01018 0.01219 0.01442 0.01640 0.01736 Eigenvalues --- 0.01828 0.01952 0.01992 0.02124 0.02135 Eigenvalues --- 0.02177 0.02184 0.02214 0.02226 0.02233 Eigenvalues --- 0.02239 0.02248 0.02250 0.02264 0.02275 Eigenvalues --- 0.02289 0.02299 0.02305 0.02332 0.02393 Eigenvalues --- 0.02517 0.02630 0.02812 0.03291 0.03549 Eigenvalues --- 0.04376 0.04786 0.04942 0.05134 0.05493 Eigenvalues --- 0.05603 0.05708 0.06005 0.06544 0.07040 Eigenvalues --- 0.07434 0.08267 0.09158 0.09549 0.12801 Eigenvalues --- 0.15578 0.15873 0.15931 0.15997 0.16001 Eigenvalues --- 0.16001 0.16002 0.16006 0.16011 0.16023 Eigenvalues --- 0.16042 0.16104 0.16915 0.17443 0.17673 Eigenvalues --- 0.19357 0.19874 0.21362 0.22035 0.22276 Eigenvalues --- 0.22917 0.23033 0.23476 0.23652 0.23763 Eigenvalues --- 0.24142 0.24670 0.24961 0.25010 0.25114 Eigenvalues --- 0.25231 0.25675 0.25866 0.26400 0.27396 Eigenvalues --- 0.28463 0.28993 0.29573 0.30565 0.31123 Eigenvalues --- 0.32859 0.34039 0.34445 0.34599 0.34738 Eigenvalues --- 0.34935 0.35032 0.35081 0.35144 0.35484 Eigenvalues --- 0.35533 0.35568 0.35593 0.35659 0.35680 Eigenvalues --- 0.35934 0.35998 0.36107 0.36342 0.37719 Eigenvalues --- 0.39747 0.40046 0.41020 0.42781 0.42897 Eigenvalues --- 0.43418 0.44381 0.46106 0.46319 0.47013 Eigenvalues --- 0.47260 0.47301 0.47656 0.48045 0.48334 Eigenvalues --- 0.48549 0.49171 0.50356 0.52045 0.52558 Eigenvalues --- 0.53106 0.53984 0.55671 0.59912 0.63519 Eigenvalues --- 0.66804 1.14540 1.31688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-3.86132207D-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: 0.15831 0.84169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 0.00000 2.04808 R42 2.04627 0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 0.00000 -0.00000 1.90964 A4 2.10699 0.00000 -0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 0.00000 -0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 0.00000 1.96173 A9 2.00845 -0.00000 0.00000 -0.00000 0.00000 2.00845 A10 2.12399 0.00000 -0.00000 0.00000 0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 0.00000 -0.00000 0.00000 1.85277 A18 1.92415 0.00000 -0.00000 0.00000 -0.00000 1.92414 A19 1.91619 0.00000 -0.00000 0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 0.00000 -0.00000 0.00000 1.92441 A23 1.86680 0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 -0.00000 0.00000 0.00000 1.91367 A25 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 -0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 -0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 -0.00000 0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 -0.00000 0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 -0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 -0.00000 0.00000 1.93297 A36 1.89728 0.00000 -0.00000 0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 -0.00000 0.00000 -0.00000 1.88901 A39 1.98293 0.00000 -0.00000 0.00000 -0.00000 1.98293 A40 2.13722 -0.00000 -0.00000 0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 -0.00000 0.00000 2.16270 A42 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 0.00000 -0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 -0.00000 -0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 -0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 -0.00000 0.00000 2.11367 A49 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 -0.00000 0.00000 -0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 0.00000 -0.00000 0.00000 -0.00000 2.07811 A54 2.09074 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 0.00000 -0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 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=-5.193221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972948 7.928202 6.664834 2 9 0 -2.016159 10.804517 2.820274 3 9 0 2.344729 9.414233 -0.075981 4 8 0 1.087823 8.427464 4.442848 5 7 0 1.127868 11.183915 5.098873 6 7 0 2.113240 10.903742 5.981227 7 7 0 2.743709 12.571474 4.596197 8 7 0 -0.486054 7.382800 6.488525 9 7 0 3.760040 4.253327 12.002155 10 6 0 3.054934 11.759015 5.639453 11 6 0 1.526709 12.177239 4.283541 12 6 0 -0.105709 10.428688 5.104398 13 6 0 -0.056825 9.192873 4.166629 14 6 0 -1.345887 8.330523 4.365781 15 6 0 -1.351020 7.105471 3.440793 16 6 0 -1.469452 7.876118 5.796969 17 6 0 -2.189799 7.236960 8.030571 18 6 0 -0.870084 7.019975 7.764924 19 6 0 2.981402 4.724914 11.288181 20 6 0 0.124258 6.439271 8.684712 21 6 0 -0.111586 6.383534 10.062086 22 6 0 0.818878 5.820932 10.917632 23 6 0 2.013442 5.307995 10.404200 24 6 0 2.264001 5.367335 9.031247 25 6 0 1.324891 5.929120 8.183005 26 6 0 0.055932 9.654896 2.717219 27 6 0 1.166442 9.314377 1.949499 28 6 0 1.262912 9.758382 0.642231 29 6 0 0.289382 10.541638 0.048764 30 6 0 -0.823596 10.889378 0.803622 31 6 0 -0.916902 10.443662 2.108421 32 1 0 3.998577 11.804280 6.164306 33 1 0 0.904302 12.576077 3.495513 34 1 0 0.953506 8.014715 5.316066 35 1 0 -2.208347 8.957932 4.130499 36 1 0 -2.739662 7.013059 8.931713 37 1 0 -1.023508 6.799290 10.475486 38 1 0 0.630537 5.783529 11.984230 39 1 0 3.191730 4.971182 8.635011 40 1 0 1.514465 5.971064 7.117715 41 1 0 1.950166 8.707151 2.381131 42 1 0 0.405459 10.868385 -0.977348 43 1 0 -1.620075 11.499992 0.395495 44 1 0 -0.926494 11.086837 4.818672 45 1 0 -0.258424 10.105042 6.133490 46 1 0 -0.459441 6.501162 3.614690 47 1 0 -2.233429 6.489523 3.626986 48 1 0 -1.363291 7.411824 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895842 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655786 4.232946 4.793051 0.000000 5 N 5.465217 3.901392 5.602824 2.833724 0.000000 6 N 5.932155 5.201288 6.241954 3.090314 1.352036 7 N 7.649798 5.378883 5.653017 4.465232 2.188366 8 N 2.552095 5.244562 7.431876 2.784458 4.357104 9 N 9.344776 12.672391 13.210580 9.039208 10.129989 10 C 7.215393 5.880035 6.218406 4.049768 2.082438 11 C 6.631123 4.071539 5.225781 3.778732 1.345561 12 C 4.111989 3.001381 5.819802 2.422203 1.446413 13 C 4.042795 2.872117 4.880184 1.404410 2.497364 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701618 3.809251 5.599700 2.949532 5.052507 16 C 1.736779 4.211308 7.169750 2.945723 4.263207 17 C 1.719412 6.317025 9.540369 5.003185 5.931292 18 C 2.541085 6.331335 8.806093 4.104950 5.332733 19 C 8.190890 11.560391 12.310128 8.009563 9.135744 20 C 3.986165 7.617636 9.514758 4.782758 6.031345 21 C 4.702628 8.695764 10.862735 6.098530 7.015225 22 C 6.074934 9.921731 11.666171 6.984924 7.919281 23 C 6.761097 10.196341 11.260779 6.791581 7.966001 24 C 6.291548 9.298327 9.966218 5.639254 7.112452 25 C 4.977207 7.980663 9.022024 4.504075 6.096192 26 C 5.266806 2.371879 3.619182 2.355671 3.026421 27 C 6.425762 3.620458 2.345400 2.647562 3.662678 28 C 7.587082 4.073153 1.343353 4.030718 4.681029 29 C 7.825933 3.614677 2.347564 4.941176 5.159378 30 C 6.909564 2.344417 3.603893 4.791504 4.726959 31 C 5.596049 1.358424 4.058273 3.678794 3.697547 32 H 7.992288 6.954072 6.883947 4.778995 3.124255 33 H 6.832306 3.481876 4.982736 4.259356 2.135149 34 H 4.152553 4.778166 5.741804 0.975147 3.181415 35 H 2.840389 2.272334 6.215561 3.353163 4.125904 36 H 2.455739 7.228299 10.618627 6.066309 6.858899 37 H 4.426717 8.696520 11.380527 6.595558 7.263699 38 H 6.773529 10.779304 12.710985 8.004495 8.764682 39 H 7.115393 9.744797 9.815268 5.826365 7.440554 40 H 4.916540 7.368552 8.018355 3.656615 5.603481 41 H 6.572208 4.508162 2.587091 2.252230 3.767845 42 H 8.857836 4.504470 2.586076 5.983498 6.127144 43 H 7.341155 2.553453 4.504704 5.757969 5.456451 44 H 4.192048 2.293614 6.120142 3.357229 2.075655 45 H 3.519886 3.815271 6.768394 2.735858 2.038678 46 H 4.202087 4.644710 5.474523 2.605861 5.162415 47 H 3.441686 4.395130 6.574605 3.930899 5.958363 48 H 4.593702 3.481200 4.884393 3.352520 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405759 6.398017 0.000000 9 N 9.120940 11.183592 7.630402 0.000000 10 C 1.317228 1.358431 5.693047 9.864913 0.000000 11 C 2.201806 1.316914 5.647993 11.285086 2.085397 12 C 2.432743 3.601248 3.367181 10.032854 3.470694 13 C 3.305907 4.409361 2.975198 10.018136 4.293872 14 C 4.603985 5.896063 2.478615 10.050285 5.722239 15 C 5.734262 6.926685 3.180212 10.370853 6.775102 16 C 4.694267 6.421756 1.299494 8.886875 5.964207 17 C 6.013422 8.036882 2.302590 7.750879 7.326230 18 C 5.212048 7.342988 1.381418 6.859047 6.510138 19 C 8.191177 10.315409 6.490325 1.156906 9.021758 20 C 5.585372 7.821854 2.466975 5.385415 6.794272 21 C 6.483482 8.736089 3.729491 4.826090 7.647374 22 C 7.202668 9.446446 4.874348 3.504855 8.253481 23 C 7.133375 9.328683 5.087712 2.591600 8.087223 24 C 6.322749 8.473454 4.253274 3.507912 7.278971 25 C 5.496924 7.681087 2.874712 4.829508 6.591690 26 C 4.055352 4.388751 4.436092 11.362544 4.686233 27 C 4.435914 4.483465 5.202354 11.549757 4.812319 28 C 5.526281 5.073470 6.548391 12.868145 5.673279 29 C 6.217049 5.551856 7.214574 13.945318 6.355005 30 C 5.952545 5.471630 6.687910 13.800508 6.259754 31 C 4.938831 4.910874 5.360953 12.572987 5.474834 32 H 2.097375 2.149941 6.306070 9.547474 1.080732 33 H 3.230636 2.143582 6.153157 12.238725 3.144724 34 H 3.183378 4.948443 1.961201 8.168750 4.305852 35 H 5.087974 6.147961 3.317773 10.941569 6.150214 36 H 6.884290 8.930848 3.344343 7.699992 8.181713 37 H 6.847195 9.059585 4.065120 5.629829 8.038643 38 H 8.028140 10.253035 5.831571 3.483623 9.046564 39 H 6.587942 8.618421 4.893812 3.489406 7.420698 40 H 5.097200 7.171786 2.528034 5.643668 6.169172 41 H 4.220462 4.524293 4.955780 10.755292 4.599027 42 H 7.165161 6.279517 8.287542 14.949238 7.182965 43 H 6.744890 6.151144 7.440583 14.702869 7.030070 44 H 3.259608 3.965354 4.086844 10.966445 4.120349 45 H 2.507169 4.178441 2.754717 9.210421 3.736047 46 H 5.621556 6.933413 3.006147 9.654344 6.640445 47 H 6.627316 7.918422 3.469823 10.538772 7.732035 48 H 6.095217 6.952797 4.188051 11.338044 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380487 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891892 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975746 2.527325 1.506669 2.481832 17 C 7.229041 4.805522 4.827548 3.916472 4.667644 18 C 6.667985 4.391127 4.281426 3.673976 4.351634 19 C 10.330454 8.961164 8.939239 8.924431 9.274612 20 C 7.366238 5.365350 5.294166 4.938757 5.488074 21 C 8.345215 6.398591 6.530835 6.145092 6.774874 22 C 9.214925 7.475290 7.596900 7.342411 7.890603 23 C 9.213354 7.668129 7.634500 7.542100 7.939746 24 C 8.334213 6.830297 6.609500 6.601389 6.880601 25 C 7.367872 5.636537 5.356538 5.241277 5.570716 26 C 3.313422 2.514659 1.525440 2.537088 3.000440 27 C 3.711270 3.579588 2.535115 3.621904 3.666175 28 C 4.379452 4.715227 3.805638 4.765442 4.658597 29 C 4.705264 5.072307 4.346934 5.118572 5.099415 30 C 4.392306 4.384549 3.843940 4.416956 4.642284 31 C 3.702387 3.103890 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220771 6.623064 7.623288 33 H 1.080486 2.867039 3.580535 4.883180 5.917517 34 H 4.326809 2.644618 1.931329 2.507984 3.107123 35 H 4.933357 2.744575 2.164613 1.092171 2.154604 36 H 8.153294 5.766505 5.886870 4.952379 5.664546 37 H 8.588721 6.547020 6.816553 6.306908 7.048965 38 H 10.049043 8.333765 8.556341 8.272496 8.869296 39 H 8.581075 7.288532 6.952857 7.078238 7.222996 40 H 6.822705 5.152555 4.643050 4.617553 4.797670 41 H 3.979949 3.821845 2.729824 3.865831 3.819174 42 H 5.535996 6.119008 5.429691 6.169034 6.063391 43 H 5.047555 5.061103 4.689136 5.087621 5.353321 44 H 2.737435 1.090178 2.183709 2.824583 4.234389 45 H 3.301972 1.089541 2.177438 2.730620 4.176339 46 H 6.050621 4.215426 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173208 1.092111 48 H 5.885032 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718350 3.028920 2.501465 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753228 2.486497 3.719713 1.397670 26 C 3.869846 6.254713 5.768851 10.311377 6.779077 27 C 4.880528 7.249790 6.575020 10.562587 7.396991 28 C 6.130257 8.536178 7.923465 11.900641 8.774652 29 C 6.575740 8.987574 8.560701 12.938538 9.562232 30 C 5.867740 8.211909 7.964557 12.743806 9.100190 31 C 4.528022 6.853836 6.612099 11.496471 7.769605 32 H 6.742754 7.914502 7.011092 8.798077 7.081392 33 H 5.746393 7.658093 7.228181 11.255256 8.074444 34 H 2.474107 4.225376 3.211214 7.113461 3.810178 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821509 2.743975 2.723855 4.582882 2.157279 38 H 6.860837 5.069336 4.645772 2.670527 3.401931 39 H 6.182213 5.870259 4.631731 2.672863 3.401049 40 H 3.778540 4.019622 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811076 6.943512 42 H 7.639393 10.053119 9.636627 13.957827 10.632569 43 H 6.506233 8.763128 8.656877 13.628128 9.867356 44 H 3.400086 5.170473 5.022246 9.879285 6.135978 45 H 2.558893 3.943985 3.543070 8.124844 4.482528 46 H 2.770012 4.799535 4.202646 8.595169 5.103887 47 H 2.686100 4.466780 4.388920 9.434099 5.580485 48 H 3.436651 5.700041 5.408253 10.257267 6.537450 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042198 9.084500 9.045279 7.945168 6.735464 27 C 8.719935 9.630803 9.394173 8.181377 7.095186 28 C 10.100124 11.012926 10.754779 9.521505 8.457562 29 C 10.849757 11.861607 11.730238 10.552608 9.408160 30 C 10.321276 11.431538 11.461750 10.378825 9.147428 31 C 8.966268 10.098750 10.187342 9.154931 7.893497 32 H 7.840320 8.276777 8.007445 7.256884 6.763227 33 H 9.082924 10.036291 10.088864 9.190163 8.144416 34 H 5.130291 6.017338 5.859941 4.746429 3.564684 35 H 6.797621 8.066600 8.396718 7.543978 6.170922 36 H 2.929305 4.245969 5.259987 5.268298 4.272714 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285354 9.081956 8.713662 7.448282 6.462984 42 H 11.926874 12.928195 12.768837 11.570985 10.447667 43 H 11.040682 12.203097 12.317364 11.281477 10.017622 44 H 7.090735 8.244598 8.557825 7.787025 6.556639 45 H 5.413413 6.511696 6.812635 6.099630 4.913829 46 H 6.457845 7.445117 7.323677 6.167802 4.937669 47 H 6.776723 7.932031 8.084712 7.119847 5.808012 48 H 7.837834 8.941697 8.944274 7.835631 6.553115 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660982 5.655546 6.493295 7.263075 7.268241 33 H 3.139868 3.619055 4.026068 4.049339 3.616194 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985817 5.040570 4.088536 36 H 7.308529 8.324965 9.605879 10.026604 9.206684 37 H 8.337288 9.154998 10.520306 11.155509 10.503034 38 H 10.059579 10.651287 12.034961 12.853456 12.377002 39 H 8.172555 8.225643 9.514313 10.638480 10.605590 40 H 5.921343 6.165170 7.505927 8.506530 8.338112 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899076 4.952537 4.021218 45 H 3.460110 4.490120 5.708639 6.124916 5.416834 46 H 3.319202 3.651101 4.734078 5.440774 5.224093 47 H 4.011040 4.727884 5.640798 5.965559 5.414586 48 H 2.674017 3.196307 3.933211 4.245558 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516396 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437025 4.934853 4.911503 0.000000 35 H 2.822061 7.124885 4.814849 3.506072 0.000000 36 H 7.851676 8.718842 8.589408 5.264572 5.207349 37 H 9.126915 8.298044 9.263247 5.657337 6.806058 38 H 11.029188 9.025777 10.875292 7.038957 8.934046 39 H 9.456493 7.310719 9.459450 5.028731 8.083665 40 H 7.142038 6.411413 7.557701 2.781569 5.630645 41 H 3.363022 5.301002 4.159840 3.175947 4.518453 42 H 3.383933 8.049200 4.813683 6.931871 6.047472 43 H 2.131760 8.058599 4.140114 6.556103 4.556138 44 H 2.785538 5.155752 2.705624 3.635895 2.578559 45 H 4.092607 4.583713 3.796956 2.550769 3.021594 46 H 4.245165 7.382244 6.227246 2.679915 3.059485 47 H 4.435595 8.574529 6.848999 3.916090 2.519365 48 H 3.077753 7.890654 5.746822 3.777899 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318214 0.000000 38 H 4.710397 2.458443 0.000000 39 H 6.280024 4.949500 4.293819 0.000000 40 H 4.740669 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831832 10.124648 7.389855 5.487371 42 H 11.088049 12.237928 13.925118 11.616271 9.525948 43 H 9.708402 11.138164 13.116477 11.561507 9.251088 44 H 6.066330 7.098734 9.049566 8.302136 6.116782 45 H 4.852520 5.510560 7.327815 6.672157 4.604520 46 H 5.807942 6.890397 8.470670 6.393396 4.055674 47 H 5.354484 6.961452 8.862520 7.537773 5.147883 48 H 6.693422 8.112302 9.930214 8.103187 5.716262 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951106 4.496247 0.000000 45 H 4.572983 7.182440 6.060079 1.771719 0.000000 46 H 3.492028 6.395897 6.057936 4.764046 4.401444 47 H 4.896172 6.880266 5.993625 4.925799 4.822363 48 H 3.557670 5.141865 4.557522 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210015230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000010 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3102 759. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000039 -0.000000606 -0.000000568 2 9 0.000000078 -0.000000081 -0.000000114 3 9 0.000000688 0.000000848 0.000000410 4 8 0.000000129 0.000000211 0.000000113 5 7 -0.000000321 0.000000028 0.000000340 6 7 -0.000000446 0.000000265 0.000000527 7 7 -0.000000455 0.000000422 0.000000771 8 7 0.000000055 -0.000000239 -0.000000238 9 7 -0.000000354 -0.000000172 0.000000117 10 6 -0.000000473 0.000000356 0.000000708 11 6 -0.000000291 0.000000399 0.000000594 12 6 -0.000000255 -0.000000039 0.000000141 13 6 0.000000141 0.000000063 -0.000000024 14 6 0.000000181 -0.000000148 -0.000000275 15 6 0.000000542 -0.000000039 -0.000000397 16 6 -0.000000015 -0.000000251 -0.000000386 17 6 -0.000000228 -0.000000620 -0.000000477 18 6 -0.000000148 -0.000000401 -0.000000311 19 6 -0.000000409 -0.000000153 -0.000000039 20 6 -0.000000179 -0.000000360 -0.000000234 21 6 -0.000000402 -0.000000497 -0.000000289 22 6 -0.000000389 -0.000000493 -0.000000191 23 6 -0.000000244 -0.000000275 -0.000000034 24 6 -0.000000073 -0.000000095 0.000000031 25 6 -0.000000076 -0.000000124 -0.000000105 26 6 0.000000233 0.000000239 0.000000062 27 6 0.000000396 0.000000481 0.000000209 28 6 0.000000593 0.000000596 0.000000226 29 6 0.000000522 0.000000536 0.000000209 30 6 0.000000362 0.000000296 0.000000046 31 6 0.000000235 0.000000135 0.000000024 32 1 -0.000000595 0.000000454 0.000000870 33 1 -0.000000302 0.000000260 0.000000475 34 1 0.000000091 0.000000103 0.000000059 35 1 0.000000151 -0.000000231 -0.000000352 36 1 -0.000000303 -0.000000788 -0.000000616 37 1 -0.000000512 -0.000000684 -0.000000390 38 1 -0.000000593 -0.000000600 -0.000000237 39 1 0.000000013 0.000000098 0.000000082 40 1 0.000000106 0.000000008 -0.000000090 41 1 0.000000443 0.000000535 0.000000258 42 1 0.000000640 0.000000648 0.000000240 43 1 0.000000345 0.000000220 -0.000000006 44 1 -0.000000266 -0.000000106 0.000000052 45 1 -0.000000320 -0.000000151 0.000000077 46 1 0.000000560 0.000000069 -0.000000324 47 1 0.000000559 -0.000000188 -0.000000587 48 1 0.000000623 0.000000073 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000870 RMS 0.000000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000016 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 14 110 DE= -2.96D-11 DEPred=-5.19D-11 R= 5.69D-01 Trust test= 5.69D-01 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00236 0.00281 0.00322 0.00410 0.00791 Eigenvalues --- 0.01020 0.01222 0.01442 0.01639 0.01688 Eigenvalues --- 0.01827 0.01951 0.01992 0.02124 0.02134 Eigenvalues --- 0.02177 0.02184 0.02214 0.02226 0.02233 Eigenvalues --- 0.02238 0.02248 0.02250 0.02264 0.02275 Eigenvalues --- 0.02291 0.02297 0.02305 0.02323 0.02386 Eigenvalues --- 0.02517 0.02615 0.02805 0.03290 0.03549 Eigenvalues --- 0.04339 0.04797 0.04997 0.05133 0.05484 Eigenvalues --- 0.05597 0.05706 0.05995 0.06440 0.06966 Eigenvalues --- 0.07369 0.08256 0.09128 0.09520 0.12781 Eigenvalues --- 0.15561 0.15870 0.15920 0.15997 0.16001 Eigenvalues --- 0.16001 0.16003 0.16006 0.16011 0.16018 Eigenvalues --- 0.16038 0.16090 0.16929 0.17375 0.17641 Eigenvalues --- 0.19374 0.19850 0.21364 0.22035 0.22284 Eigenvalues --- 0.22766 0.23051 0.23386 0.23615 0.23742 Eigenvalues --- 0.24102 0.24670 0.24959 0.25006 0.25110 Eigenvalues --- 0.25234 0.25595 0.25864 0.26296 0.27044 Eigenvalues --- 0.28410 0.28983 0.29565 0.30559 0.31120 Eigenvalues --- 0.32844 0.33984 0.34408 0.34598 0.34738 Eigenvalues --- 0.34829 0.34982 0.35053 0.35105 0.35482 Eigenvalues --- 0.35533 0.35567 0.35592 0.35632 0.35667 Eigenvalues --- 0.35909 0.35965 0.36106 0.36295 0.37705 Eigenvalues --- 0.39642 0.40052 0.40845 0.42687 0.42848 Eigenvalues --- 0.43415 0.44317 0.46067 0.46111 0.47008 Eigenvalues --- 0.47234 0.47299 0.47653 0.48000 0.48295 Eigenvalues --- 0.48487 0.48969 0.50250 0.52010 0.52493 Eigenvalues --- 0.53104 0.53984 0.55652 0.59848 0.63506 Eigenvalues --- 0.66429 1.14685 1.31492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.77963443D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.92218 0.07782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.538697D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972948 7.928202 6.664834 2 9 0 -2.016159 10.804516 2.820274 3 9 0 2.344730 9.414234 -0.075981 4 8 0 1.087824 8.427464 4.442848 5 7 0 1.127868 11.183915 5.098873 6 7 0 2.113239 10.903742 5.981227 7 7 0 2.743709 12.571475 4.596198 8 7 0 -0.486054 7.382799 6.488524 9 7 0 3.760040 4.253327 12.002155 10 6 0 3.054933 11.759015 5.639453 11 6 0 1.526709 12.177240 4.283542 12 6 0 -0.105709 10.428688 5.104398 13 6 0 -0.056825 9.192873 4.166628 14 6 0 -1.345887 8.330522 4.365781 15 6 0 -1.351019 7.105470 3.440793 16 6 0 -1.469452 7.876118 5.796969 17 6 0 -2.189798 7.236960 8.030571 18 6 0 -0.870084 7.019975 7.764924 19 6 0 2.981401 4.724913 11.288181 20 6 0 0.124258 6.439271 8.684712 21 6 0 -0.111585 6.383537 10.062086 22 6 0 0.818879 5.820933 10.917632 23 6 0 2.013442 5.307995 10.404200 24 6 0 2.263999 5.367332 9.031246 25 6 0 1.324890 5.929118 8.183005 26 6 0 0.055932 9.654895 2.717219 27 6 0 1.166442 9.314377 1.949499 28 6 0 1.262912 9.758382 0.642231 29 6 0 0.289382 10.541638 0.048764 30 6 0 -0.823596 10.889378 0.803622 31 6 0 -0.916902 10.443662 2.108421 32 1 0 3.998576 11.804280 6.164307 33 1 0 0.904301 12.576078 3.495513 34 1 0 0.953506 8.014715 5.316066 35 1 0 -2.208347 8.957931 4.130499 36 1 0 -2.739662 7.013060 8.931714 37 1 0 -1.023506 6.799294 10.475486 38 1 0 0.630539 5.783533 11.984230 39 1 0 3.191728 4.971178 8.635010 40 1 0 1.514463 5.971060 7.117714 41 1 0 1.950166 8.707151 2.381131 42 1 0 0.405459 10.868385 -0.977348 43 1 0 -1.620075 11.499992 0.395495 44 1 0 -0.926495 11.086837 4.818671 45 1 0 -0.258425 10.105041 6.133490 46 1 0 -0.459441 6.501161 3.614690 47 1 0 -2.233429 6.489522 3.626985 48 1 0 -1.363290 7.411824 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895842 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655786 4.232946 4.793052 0.000000 5 N 5.465216 3.901392 5.602824 2.833724 0.000000 6 N 5.932154 5.201288 6.241954 3.090314 1.352036 7 N 7.649797 5.378883 5.653017 4.465232 2.188366 8 N 2.552095 5.244562 7.431877 2.784458 4.357104 9 N 9.344776 12.672391 13.210580 9.039208 10.129990 10 C 7.215392 5.880035 6.218406 4.049768 2.082438 11 C 6.631122 4.071540 5.225782 3.778733 1.345561 12 C 4.111988 3.001381 5.819802 2.422203 1.446413 13 C 4.042795 2.872117 4.880184 1.404410 2.497364 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701619 3.809251 5.599701 2.949532 5.052507 16 C 1.736779 4.211308 7.169750 2.945723 4.263207 17 C 1.719412 6.317024 9.540369 5.003185 5.931291 18 C 2.541085 6.331335 8.806094 4.104950 5.332732 19 C 8.190890 11.560391 12.310128 8.009563 9.135744 20 C 3.986165 7.617636 9.514758 4.782758 6.031345 21 C 4.702628 8.695764 10.862735 6.098529 7.015224 22 C 6.074934 9.921731 11.666171 6.984923 7.919280 23 C 6.761097 10.196341 11.260779 6.791581 7.966001 24 C 6.291548 9.298328 9.966219 5.639255 7.112453 25 C 4.977207 7.980664 9.022025 4.504076 6.096194 26 C 5.266806 2.371879 3.619182 2.355671 3.026421 27 C 6.425762 3.620458 2.345400 2.647563 3.662679 28 C 7.587082 4.073153 1.343353 4.030718 4.681029 29 C 7.825933 3.614677 2.347564 4.941176 5.159378 30 C 6.909564 2.344417 3.603893 4.791504 4.726959 31 C 5.596048 1.358424 4.058273 3.678795 3.697548 32 H 7.992287 6.954072 6.883947 4.778995 3.124255 33 H 6.832306 3.481877 4.982737 4.259357 2.135149 34 H 4.152553 4.778166 5.741805 0.975147 3.181415 35 H 2.840389 2.272334 6.215561 3.353163 4.125904 36 H 2.455739 7.228298 10.618627 6.066308 6.858898 37 H 4.426718 8.696519 11.380526 6.595557 7.263696 38 H 6.773529 10.779303 12.710984 8.004494 8.764680 39 H 7.115392 9.744798 9.815270 5.826367 7.440557 40 H 4.916539 7.368554 8.018356 3.656617 5.603484 41 H 6.572208 4.508162 2.587091 2.252230 3.767845 42 H 8.857835 4.504470 2.586076 5.983498 6.127144 43 H 7.341155 2.553453 4.504704 5.757969 5.456451 44 H 4.192047 2.293614 6.120141 3.357229 2.075655 45 H 3.519885 3.815271 6.768394 2.735858 2.038678 46 H 4.202087 4.644710 5.474524 2.605862 5.162415 47 H 3.441687 4.395129 6.574605 3.930899 5.958363 48 H 4.593702 3.481200 4.884393 3.352520 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405759 6.398017 0.000000 9 N 9.120940 11.183592 7.630402 0.000000 10 C 1.317228 1.358431 5.693047 9.864913 0.000000 11 C 2.201806 1.316914 5.647993 11.285086 2.085397 12 C 2.432743 3.601248 3.367181 10.032854 3.470694 13 C 3.305907 4.409362 2.975198 10.018136 4.293872 14 C 4.603985 5.896063 2.478615 10.050285 5.722239 15 C 5.734262 6.926685 3.180211 10.370852 6.775102 16 C 4.694266 6.421756 1.299494 8.886875 5.964207 17 C 6.013421 8.036881 2.302590 7.750879 7.326229 18 C 5.212047 7.342988 1.381418 6.859046 6.510137 19 C 8.191178 10.315409 6.490324 1.156906 9.021758 20 C 5.585372 7.821853 2.466975 5.385415 6.794272 21 C 6.483480 8.736087 3.729490 4.826090 7.647372 22 C 7.202666 9.446444 4.874348 3.504855 8.253479 23 C 7.133375 9.328683 5.087712 2.591600 8.087224 24 C 6.322751 8.473456 4.253274 3.507912 7.278973 25 C 5.496927 7.681089 2.874712 4.829508 6.591692 26 C 4.055352 4.388751 4.436092 11.362544 4.686233 27 C 4.435915 4.483466 5.202354 11.549757 4.812319 28 C 5.526281 5.073470 6.548391 12.868145 5.673280 29 C 6.217049 5.551857 7.214574 13.945318 6.355005 30 C 5.952546 5.471631 6.687910 13.800509 6.259754 31 C 4.938831 4.910874 5.360953 12.572987 5.474835 32 H 2.097375 2.149941 6.306070 9.547475 1.080732 33 H 3.230636 2.143582 6.153158 12.238725 3.144724 34 H 3.183378 4.948444 1.961201 8.168750 4.305852 35 H 5.087975 6.147962 3.317773 10.941569 6.150215 36 H 6.884288 8.930847 3.344343 7.699991 8.181711 37 H 6.847191 9.059581 4.065119 5.629829 8.038639 38 H 8.028137 10.253032 5.831571 3.483623 9.046561 39 H 6.587945 8.618425 4.893812 3.489406 7.420702 40 H 5.097204 7.171790 2.528034 5.643668 6.169176 41 H 4.220462 4.524293 4.955780 10.755292 4.599027 42 H 7.165161 6.279517 8.287542 14.949238 7.182966 43 H 6.744891 6.151145 7.440583 14.702869 7.030071 44 H 3.259608 3.965354 4.086844 10.966445 4.120349 45 H 2.507169 4.178441 2.754717 9.210422 3.736047 46 H 5.621556 6.933414 3.006146 9.654344 6.640446 47 H 6.627316 7.918423 3.469822 10.538772 7.732035 48 H 6.095217 6.952798 4.188050 11.338044 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380488 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891892 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975746 2.527324 1.506669 2.481832 17 C 7.229040 4.805522 4.827548 3.916472 4.667644 18 C 6.667985 4.391126 4.281426 3.673976 4.351634 19 C 10.330454 8.961165 8.939239 8.924431 9.274612 20 C 7.366238 5.365350 5.294166 4.938757 5.488074 21 C 8.345213 6.398590 6.530834 6.145092 6.774874 22 C 9.214923 7.475289 7.596899 7.342411 7.890603 23 C 9.213355 7.668129 7.634500 7.542100 7.939746 24 C 8.334215 6.830299 6.609500 6.601390 6.880600 25 C 7.367874 5.636538 5.356539 5.241277 5.570715 26 C 3.313423 2.514659 1.525440 2.537088 3.000440 27 C 3.711271 3.579587 2.535115 3.621904 3.666176 28 C 4.379452 4.715227 3.805638 4.765442 4.658597 29 C 4.705265 5.072307 4.346934 5.118572 5.099415 30 C 4.392307 4.384549 3.843940 4.416956 4.642284 31 C 3.702388 3.103890 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220771 6.623064 7.623288 33 H 1.080487 2.867039 3.580536 4.883181 5.917518 34 H 4.326810 2.644618 1.931329 2.507984 3.107123 35 H 4.933358 2.744575 2.164613 1.092171 2.154604 36 H 8.153293 5.766504 5.886870 4.952379 5.664546 37 H 8.588718 6.547017 6.816552 6.306908 7.048966 38 H 10.049041 8.333764 8.556341 8.272496 8.869296 39 H 8.581078 7.288534 6.952859 7.078239 7.222995 40 H 6.822709 5.152557 4.643052 4.617554 4.797669 41 H 3.979950 3.821845 2.729824 3.865831 3.819174 42 H 5.535997 6.119008 5.429691 6.169034 6.063391 43 H 5.047556 5.061103 4.689136 5.087621 5.353321 44 H 2.737435 1.090178 2.183709 2.824583 4.234389 45 H 3.301972 1.089541 2.177438 2.730620 4.176339 46 H 6.050622 4.215426 2.777057 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885033 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718350 3.028920 2.501465 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753228 2.486497 3.719712 1.397670 26 C 3.869846 6.254712 5.768851 10.311377 6.779077 27 C 4.880528 7.249790 6.575020 10.562587 7.396991 28 C 6.130257 8.536178 7.923465 11.900641 8.774652 29 C 6.575740 8.987574 8.560701 12.938538 9.562232 30 C 5.867740 8.211909 7.964556 12.743807 9.100190 31 C 4.528021 6.853835 6.612099 11.496471 7.769605 32 H 6.742754 7.914501 7.011091 8.798077 7.081391 33 H 5.746393 7.658092 7.228180 11.255257 8.074444 34 H 2.474107 4.225376 3.211214 7.113461 3.810177 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490692 1.079139 2.203808 6.596902 2.931260 37 H 4.821508 2.743975 2.723855 4.582882 2.157279 38 H 6.860837 5.069337 4.645773 2.670527 3.401931 39 H 6.182213 5.870259 4.631731 2.672863 3.401049 40 H 3.778540 4.019622 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811076 6.943512 42 H 7.639393 10.053119 9.636627 13.957827 10.632569 43 H 6.506233 8.763127 8.656877 13.628128 9.867356 44 H 3.400086 5.170473 5.022246 9.879286 6.135978 45 H 2.558893 3.943984 3.543069 8.124845 4.482528 46 H 2.770012 4.799535 4.202646 8.595168 5.103886 47 H 2.686100 4.466781 4.388921 9.434099 5.580485 48 H 3.436651 5.700042 5.408253 10.257267 6.537449 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042197 9.084499 9.045279 7.945169 6.735465 27 C 8.719935 9.630802 9.394173 8.181378 7.095187 28 C 10.100124 11.012925 10.754780 9.521506 8.457563 29 C 10.849757 11.861607 11.730238 10.552609 9.408161 30 C 10.321275 11.431537 11.461750 10.378826 9.147429 31 C 8.966267 10.098750 10.187342 9.154931 7.893497 32 H 7.840317 8.276775 8.007445 7.256886 6.763229 33 H 9.082922 10.036290 10.088864 9.190165 8.144418 34 H 5.130290 6.017337 5.859941 4.746430 3.564685 35 H 6.797621 8.066600 8.396718 7.543979 6.170922 36 H 2.929305 4.245969 5.259987 5.268297 4.272713 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285354 9.081955 8.713663 7.448283 6.462985 42 H 11.926874 12.928195 12.768837 11.570986 10.447668 43 H 11.040681 12.203096 12.317364 11.281478 10.017622 44 H 7.090735 8.244598 8.557826 7.787026 6.556641 45 H 5.413412 6.511696 6.812636 6.099632 4.913831 46 H 6.457845 7.445117 7.323677 6.167802 4.937668 47 H 6.776723 7.932031 8.084711 7.119846 5.808011 48 H 7.837834 8.941697 8.944274 7.835630 6.553115 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660982 5.655547 6.493295 7.263075 7.268242 33 H 3.139869 3.619056 4.026069 4.049340 3.616195 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985817 5.040570 4.088536 36 H 7.308529 8.324965 9.605879 10.026603 9.206683 37 H 8.337287 9.154997 10.520305 11.155508 10.503033 38 H 10.059579 10.651286 12.034960 12.853455 12.377001 39 H 8.172557 8.225645 9.514314 10.638481 10.605591 40 H 5.921344 6.165172 7.505929 8.506531 8.338113 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899076 4.952536 4.021218 45 H 3.460110 4.490120 5.708639 6.124916 5.416834 46 H 3.319202 3.651102 4.734078 5.440774 5.224094 47 H 4.011040 4.727885 5.640798 5.965559 5.414585 48 H 2.674017 3.196307 3.933211 4.245558 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516396 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934853 4.911503 0.000000 35 H 2.822061 7.124885 4.814850 3.506072 0.000000 36 H 7.851675 8.718841 8.589407 5.264572 5.207349 37 H 9.126914 8.298039 9.263244 5.657335 6.806058 38 H 11.029188 9.025773 10.875290 7.038956 8.934046 39 H 9.456495 7.310723 9.459453 5.028733 8.083665 40 H 7.142039 6.411417 7.557705 2.781571 5.630646 41 H 3.363022 5.301002 4.159841 3.175948 4.518453 42 H 3.383933 8.049201 4.813683 6.931872 6.047472 43 H 2.131760 8.058600 4.140115 6.556103 4.556137 44 H 2.785538 5.155752 2.705624 3.635896 2.578559 45 H 4.092607 4.583713 3.796956 2.550769 3.021594 46 H 4.245165 7.382244 6.227247 2.679915 3.059485 47 H 4.435595 8.574529 6.849000 3.916090 2.519365 48 H 3.077753 7.890654 5.746822 3.777899 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318215 0.000000 38 H 4.710398 2.458443 0.000000 39 H 6.280024 4.949500 4.293819 0.000000 40 H 4.740668 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831831 10.124647 7.389857 5.487373 42 H 11.088049 12.237927 13.925117 11.616272 9.525950 43 H 9.708401 11.138163 13.116476 11.561508 9.251089 44 H 6.066330 7.098732 9.049565 8.302138 6.116784 45 H 4.852519 5.510558 7.327814 6.672160 4.604523 46 H 5.807942 6.890397 8.470670 6.393395 4.055673 47 H 5.354485 6.961453 8.862521 7.537772 5.147881 48 H 6.693422 8.112302 9.930214 8.103186 5.716261 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951106 4.496247 0.000000 45 H 4.572983 7.182440 6.060079 1.771719 0.000000 46 H 3.492029 6.395898 6.057936 4.764046 4.401444 47 H 4.896172 6.880266 5.993625 4.925799 4.822363 48 H 3.557670 5.141865 4.557522 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209814845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000001 0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3135 1529. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 1 cycles NFock= 1 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 -0.000000132 -0.000000632 -0.000000541 2 9 0.000000024 -0.000000048 -0.000000091 3 9 0.000000692 0.000000819 0.000000397 4 8 0.000000130 0.000000207 0.000000108 5 7 -0.000000330 0.000000149 0.000000574 6 7 -0.000000507 0.000000166 0.000000269 7 7 -0.000000340 0.000000496 0.000000830 8 7 -0.000000018 -0.000000128 -0.000000289 9 7 -0.000000443 -0.000000099 0.000000029 10 6 -0.000000506 0.000000406 0.000000770 11 6 -0.000000391 0.000000109 0.000000509 12 6 -0.000000142 0.000000075 0.000000184 13 6 0.000000136 0.000000068 0.000000013 14 6 0.000000182 -0.000000136 -0.000000282 15 6 0.000000530 -0.000000039 -0.000000394 16 6 0.000000196 -0.000000354 -0.000000214 17 6 -0.000000322 -0.000000641 -0.000000471 18 6 -0.000000124 -0.000000347 -0.000000532 19 6 -0.000000180 -0.000000302 0.000000162 20 6 -0.000000199 -0.000000372 -0.000000134 21 6 -0.000000424 -0.000000613 -0.000000207 22 6 -0.000000533 -0.000000516 -0.000000225 23 6 -0.000000349 -0.000000212 -0.000000058 24 6 -0.000000003 -0.000000009 -0.000000024 25 6 0.000000010 -0.000000050 -0.000000188 26 6 0.000000251 0.000000228 0.000000098 27 6 0.000000417 0.000000469 0.000000168 28 6 0.000000517 0.000000638 0.000000251 29 6 0.000000545 0.000000508 0.000000230 30 6 0.000000393 0.000000303 0.000000035 31 6 0.000000300 0.000000138 -0.000000048 32 1 -0.000000573 0.000000459 0.000000878 33 1 -0.000000316 0.000000294 0.000000431 34 1 0.000000084 0.000000107 0.000000034 35 1 0.000000134 -0.000000226 -0.000000351 36 1 -0.000000308 -0.000000799 -0.000000614 37 1 -0.000000529 -0.000000744 -0.000000407 38 1 -0.000000608 -0.000000657 -0.000000240 39 1 0.000000068 0.000000138 0.000000080 40 1 0.000000127 0.000000058 -0.000000079 41 1 0.000000434 0.000000529 0.000000261 42 1 0.000000634 0.000000643 0.000000251 43 1 0.000000342 0.000000227 0.000000001 44 1 -0.000000282 -0.000000113 0.000000063 45 1 -0.000000326 -0.000000151 0.000000046 46 1 0.000000561 0.000000072 -0.000000326 47 1 0.000000560 -0.000000189 -0.000000586 48 1 0.000000618 0.000000071 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000878 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000533 RMS 0.000000105 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 14 111 Trust test= 0.00D+00 RLast= 4.72D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00278 0.00338 0.00418 0.00793 Eigenvalues --- 0.01020 0.01233 0.01431 0.01642 0.01695 Eigenvalues --- 0.01829 0.01950 0.01990 0.02125 0.02136 Eigenvalues --- 0.02177 0.02184 0.02213 0.02228 0.02232 Eigenvalues --- 0.02238 0.02249 0.02249 0.02264 0.02274 Eigenvalues --- 0.02290 0.02297 0.02305 0.02329 0.02413 Eigenvalues --- 0.02517 0.02615 0.02803 0.03297 0.03551 Eigenvalues --- 0.04355 0.04789 0.05136 0.05357 0.05505 Eigenvalues --- 0.05632 0.05819 0.05983 0.06504 0.06994 Eigenvalues --- 0.07509 0.08276 0.09176 0.09531 0.12803 Eigenvalues --- 0.15665 0.15881 0.15925 0.15999 0.16001 Eigenvalues --- 0.16001 0.16002 0.16006 0.16012 0.16024 Eigenvalues --- 0.16040 0.16109 0.16919 0.17622 0.17865 Eigenvalues --- 0.19350 0.20104 0.21383 0.22042 0.22283 Eigenvalues --- 0.22907 0.23027 0.23484 0.23611 0.23903 Eigenvalues --- 0.24193 0.24668 0.24981 0.25018 0.25114 Eigenvalues --- 0.25340 0.25687 0.25894 0.26763 0.27350 Eigenvalues --- 0.28579 0.29208 0.29563 0.30576 0.31117 Eigenvalues --- 0.32872 0.34337 0.34463 0.34600 0.34737 Eigenvalues --- 0.34935 0.35032 0.35099 0.35213 0.35484 Eigenvalues --- 0.35533 0.35569 0.35593 0.35652 0.35685 Eigenvalues --- 0.35943 0.35981 0.36108 0.36563 0.38009 Eigenvalues --- 0.39832 0.40181 0.40854 0.42690 0.42847 Eigenvalues --- 0.43417 0.44389 0.46107 0.46298 0.47021 Eigenvalues --- 0.47287 0.47320 0.47833 0.48005 0.48306 Eigenvalues --- 0.48522 0.49033 0.50530 0.52174 0.52508 Eigenvalues --- 0.53186 0.53988 0.55771 0.59879 0.63507 Eigenvalues --- 0.66667 1.23522 1.34795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.90226498D-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: 0.09231 0.90769 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 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D98 -3.13546 -0.00000 0.00000 -0.00000 0.00000 -3.13546 D99 3.13864 0.00000 -0.00000 -0.00000 -0.00000 3.13864 D100 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 -0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 -0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 D104 3.13660 0.00000 0.00000 -0.00000 0.00000 3.13660 D105 -0.01440 0.00000 -0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 0.00000 -0.00000 0.00000 -0.00000 -3.13786 D108 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 -0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 -0.00000 0.00000 -0.00000 -3.13655 D113 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 -0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 -0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 -0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14105 0.00000 -0.00000 0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.997956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972948 7.928201 6.664833 2 9 0 -2.016158 10.804517 2.820275 3 9 0 2.344729 9.414232 -0.075981 4 8 0 1.087823 8.427463 4.442848 5 7 0 1.127868 11.183914 5.098873 6 7 0 2.113240 10.903741 5.981227 7 7 0 2.743709 12.571474 4.596197 8 7 0 -0.486054 7.382799 6.488524 9 7 0 3.760041 4.253328 12.002156 10 6 0 3.054934 11.759015 5.639453 11 6 0 1.526709 12.177240 4.283541 12 6 0 -0.105709 10.428688 5.104398 13 6 0 -0.056825 9.192873 4.166629 14 6 0 -1.345887 8.330522 4.365781 15 6 0 -1.351020 7.105471 3.440793 16 6 0 -1.469453 7.876118 5.796969 17 6 0 -2.189799 7.236959 8.030570 18 6 0 -0.870084 7.019974 7.764924 19 6 0 2.981402 4.724915 11.288182 20 6 0 0.124258 6.439271 8.684712 21 6 0 -0.111586 6.383535 10.062086 22 6 0 0.818878 5.820932 10.917632 23 6 0 2.013442 5.307995 10.404201 24 6 0 2.264001 5.367335 9.031247 25 6 0 1.324891 5.929120 8.183005 26 6 0 0.055932 9.654895 2.717219 27 6 0 1.166442 9.314377 1.949499 28 6 0 1.262912 9.758382 0.642231 29 6 0 0.289382 10.541639 0.048764 30 6 0 -0.823596 10.889378 0.803623 31 6 0 -0.916902 10.443663 2.108422 32 1 0 3.998577 11.804280 6.164306 33 1 0 0.904302 12.576078 3.495513 34 1 0 0.953506 8.014715 5.316065 35 1 0 -2.208347 8.957932 4.130499 36 1 0 -2.739663 7.013059 8.931713 37 1 0 -1.023508 6.799290 10.475486 38 1 0 0.630537 5.783530 11.984230 39 1 0 3.191730 4.971182 8.635011 40 1 0 1.514465 5.971063 7.117715 41 1 0 1.950166 8.707150 2.381130 42 1 0 0.405459 10.868385 -0.977348 43 1 0 -1.620075 11.499993 0.395496 44 1 0 -0.926494 11.086837 4.818672 45 1 0 -0.258424 10.105041 6.133490 46 1 0 -0.459442 6.501162 3.614690 47 1 0 -2.233430 6.489523 3.626985 48 1 0 -1.363291 7.411824 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895842 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655786 4.232946 4.793051 0.000000 5 N 5.465217 3.901392 5.602824 2.833724 0.000000 6 N 5.932155 5.201288 6.241954 3.090314 1.352036 7 N 7.649798 5.378882 5.653018 4.465232 2.188366 8 N 2.552095 5.244562 7.431876 2.784458 4.357104 9 N 9.344776 12.672391 13.210580 9.039208 10.129989 10 C 7.215393 5.880035 6.218406 4.049768 2.082438 11 C 6.631123 4.071539 5.225782 3.778733 1.345561 12 C 4.111989 3.001381 5.819802 2.422203 1.446413 13 C 4.042795 2.872117 4.880184 1.404410 2.497364 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701618 3.809251 5.599700 2.949532 5.052507 16 C 1.736779 4.211308 7.169750 2.945723 4.263207 17 C 1.719412 6.317025 9.540369 5.003185 5.931292 18 C 2.541085 6.331335 8.806094 4.104950 5.332733 19 C 8.190890 11.560390 12.310128 8.009563 9.135744 20 C 3.986165 7.617636 9.514758 4.782758 6.031345 21 C 4.702628 8.695764 10.862735 6.098530 7.015225 22 C 6.074934 9.921731 11.666171 6.984924 7.919281 23 C 6.761097 10.196341 11.260779 6.791581 7.966001 24 C 6.291548 9.298327 9.966218 5.639254 7.112451 25 C 4.977207 7.980663 9.022025 4.504075 6.096192 26 C 5.266806 2.371879 3.619182 2.355671 3.026421 27 C 6.425762 3.620458 2.345400 2.647563 3.662679 28 C 7.587082 4.073153 1.343353 4.030718 4.681029 29 C 7.825933 3.614677 2.347564 4.941176 5.159378 30 C 6.909564 2.344417 3.603893 4.791504 4.726959 31 C 5.596049 1.358424 4.058273 3.678795 3.697547 32 H 7.992289 6.954072 6.883947 4.778995 3.124255 33 H 6.832306 3.481876 4.982737 4.259357 2.135149 34 H 4.152553 4.778166 5.741804 0.975147 3.181415 35 H 2.840389 2.272334 6.215560 3.353163 4.125904 36 H 2.455739 7.228298 10.618627 6.066309 6.858899 37 H 4.426717 8.696520 11.380527 6.595558 7.263699 38 H 6.773529 10.779304 12.710985 8.004495 8.764681 39 H 7.115393 9.744796 9.815268 5.826365 7.440554 40 H 4.916540 7.368552 8.018355 3.656615 5.603481 41 H 6.572208 4.508162 2.587091 2.252230 3.767845 42 H 8.857836 4.504470 2.586076 5.983498 6.127144 43 H 7.341155 2.553453 4.504704 5.757969 5.456450 44 H 4.192048 2.293614 6.120142 3.357229 2.075655 45 H 3.519886 3.815271 6.768394 2.735858 2.038678 46 H 4.202087 4.644710 5.474523 2.605861 5.162415 47 H 3.441686 4.395130 6.574605 3.930899 5.958363 48 H 4.593702 3.481200 4.884393 3.352520 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405759 6.398017 0.000000 9 N 9.120939 11.183591 7.630402 0.000000 10 C 1.317228 1.358431 5.693047 9.864912 0.000000 11 C 2.201806 1.316914 5.647993 11.285085 2.085397 12 C 2.432743 3.601248 3.367180 10.032853 3.470694 13 C 3.305907 4.409362 2.975198 10.018136 4.293872 14 C 4.603985 5.896063 2.478615 10.050285 5.722239 15 C 5.734262 6.926685 3.180212 10.370853 6.775102 16 C 4.694267 6.421757 1.299494 8.886875 5.964208 17 C 6.013422 8.036882 2.302590 7.750879 7.326230 18 C 5.212048 7.342989 1.381418 6.859047 6.510138 19 C 8.191177 10.315409 6.490325 1.156906 9.021758 20 C 5.585372 7.821854 2.466975 5.385415 6.794272 21 C 6.483482 8.736089 3.729491 4.826090 7.647374 22 C 7.202667 9.446445 4.874348 3.504855 8.253481 23 C 7.133374 9.328683 5.087712 2.591600 8.087223 24 C 6.322749 8.473453 4.253274 3.507912 7.278971 25 C 5.496924 7.681087 2.874712 4.829508 6.591690 26 C 4.055352 4.388751 4.436092 11.362544 4.686233 27 C 4.435914 4.483466 5.202354 11.549757 4.812319 28 C 5.526281 5.073470 6.548391 12.868145 5.673279 29 C 6.217049 5.551856 7.214574 13.945318 6.355005 30 C 5.952545 5.471630 6.687910 13.800508 6.259754 31 C 4.938831 4.910874 5.360953 12.572987 5.474834 32 H 2.097375 2.149941 6.306071 9.547474 1.080732 33 H 3.230636 2.143582 6.153157 12.238724 3.144724 34 H 3.183378 4.948444 1.961201 8.168750 4.305852 35 H 5.087975 6.147961 3.317773 10.941569 6.150215 36 H 6.884290 8.930848 3.344343 7.699992 8.181713 37 H 6.847195 9.059584 4.065120 5.629829 8.038643 38 H 8.028139 10.253034 5.831571 3.483623 9.046564 39 H 6.587941 8.618421 4.893812 3.489406 7.420698 40 H 5.097200 7.171786 2.528034 5.643668 6.169172 41 H 4.220462 4.524294 4.955780 10.755292 4.599028 42 H 7.165161 6.279517 8.287542 14.949238 7.182965 43 H 6.744890 6.151144 7.440583 14.702869 7.030070 44 H 3.259608 3.965354 4.086843 10.966444 4.120349 45 H 2.507169 4.178441 2.754717 9.210420 3.736047 46 H 5.621556 6.933414 3.006147 9.654345 6.640446 47 H 6.627316 7.918423 3.469823 10.538773 7.732035 48 H 6.095217 6.952798 4.188051 11.338045 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380487 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891892 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975746 2.527325 1.506669 2.481832 17 C 7.229041 4.805522 4.827548 3.916472 4.667644 18 C 6.667985 4.391126 4.281426 3.673976 4.351634 19 C 10.330453 8.961164 8.939239 8.924431 9.274613 20 C 7.366237 5.365349 5.294166 4.938757 5.488074 21 C 8.345215 6.398591 6.530835 6.145092 6.774874 22 C 9.214924 7.475290 7.596900 7.342411 7.890603 23 C 9.213354 7.668128 7.634499 7.542100 7.939746 24 C 8.334213 6.830297 6.609499 6.601389 6.880601 25 C 7.367872 5.636536 5.356538 5.241277 5.570716 26 C 3.313423 2.514659 1.525440 2.537088 3.000440 27 C 3.711271 3.579588 2.535115 3.621904 3.666175 28 C 4.379452 4.715227 3.805638 4.765442 4.658597 29 C 4.705264 5.072307 4.346934 5.118571 5.099415 30 C 4.392306 4.384549 3.843940 4.416956 4.642284 31 C 3.702387 3.103890 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220771 6.623064 7.623288 33 H 1.080487 2.867039 3.580536 4.883181 5.917518 34 H 4.326810 2.644618 1.931329 2.507984 3.107123 35 H 4.933357 2.744575 2.164613 1.092171 2.154604 36 H 8.153294 5.766504 5.886870 4.952379 5.664546 37 H 8.588721 6.547019 6.816553 6.306908 7.048966 38 H 10.049042 8.333765 8.556341 8.272496 8.869296 39 H 8.581075 7.288532 6.952857 7.078238 7.222996 40 H 6.822706 5.152555 4.643050 4.617553 4.797670 41 H 3.979950 3.821845 2.729824 3.865831 3.819174 42 H 5.535997 6.119008 5.429691 6.169034 6.063391 43 H 5.047555 5.061103 4.689136 5.087621 5.353321 44 H 2.737435 1.090178 2.183709 2.824583 4.234389 45 H 3.301972 1.089541 2.177438 2.730620 4.176339 46 H 6.050621 4.215426 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173208 1.092111 48 H 5.885033 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718351 3.028920 2.501465 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753228 2.486497 3.719713 1.397670 26 C 3.869846 6.254713 5.768851 10.311377 6.779077 27 C 4.880528 7.249790 6.575020 10.562587 7.396991 28 C 6.130257 8.536178 7.923465 11.900641 8.774652 29 C 6.575740 8.987574 8.560701 12.938538 9.562232 30 C 5.867740 8.211909 7.964556 12.743806 9.100189 31 C 4.528021 6.853835 6.612099 11.496471 7.769605 32 H 6.742755 7.914503 7.011092 8.798077 7.081392 33 H 5.746393 7.658093 7.228180 11.255256 8.074444 34 H 2.474107 4.225376 3.211214 7.113460 3.810177 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821509 2.743975 2.723855 4.582882 2.157279 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182213 5.870259 4.631731 2.672863 3.401049 40 H 3.778540 4.019622 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811076 6.943512 42 H 7.639393 10.053119 9.636627 13.957827 10.632569 43 H 6.506233 8.763128 8.656877 13.628128 9.867355 44 H 3.400086 5.170473 5.022246 9.879284 6.135977 45 H 2.558893 3.943985 3.543069 8.124843 4.482527 46 H 2.770012 4.799535 4.202646 8.595169 5.103887 47 H 2.686100 4.466780 4.388921 9.434100 5.580485 48 H 3.436651 5.700042 5.408253 10.257268 6.537450 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042197 9.084500 9.045279 7.945168 6.735464 27 C 8.719935 9.630803 9.394173 8.181377 7.095186 28 C 10.100124 11.012926 10.754779 9.521505 8.457562 29 C 10.849757 11.861607 11.730238 10.552608 9.408161 30 C 10.321276 11.431537 11.461750 10.378825 9.147428 31 C 8.966267 10.098750 10.187342 9.154931 7.893497 32 H 7.840320 8.276777 8.007445 7.256884 6.763227 33 H 9.082923 10.036291 10.088864 9.190163 8.144416 34 H 5.130291 6.017337 5.859941 4.746429 3.564684 35 H 6.797621 8.066600 8.396718 7.543978 6.170922 36 H 2.929305 4.245969 5.259987 5.268298 4.272714 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285354 9.081956 8.713663 7.448282 6.462985 42 H 11.926874 12.928195 12.768837 11.570985 10.447668 43 H 11.040682 12.203097 12.317364 11.281477 10.017622 44 H 7.090735 8.244598 8.557825 7.787024 6.556639 45 H 5.413413 6.511696 6.812635 6.099630 4.913829 46 H 6.457845 7.445117 7.323678 6.167803 4.937669 47 H 6.776723 7.932031 8.084712 7.119847 5.808013 48 H 7.837835 8.941697 8.944275 7.835631 6.553115 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660981 5.655546 6.493295 7.263075 7.268241 33 H 3.139869 3.619057 4.026069 4.049340 3.616194 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985817 5.040570 4.088536 36 H 7.308529 8.324965 9.605879 10.026603 9.206683 37 H 8.337288 9.154998 10.520306 11.155509 10.503034 38 H 10.059579 10.651286 12.034961 12.853456 12.377002 39 H 8.172555 8.225643 9.514313 10.638480 10.605590 40 H 5.921343 6.165170 7.505928 8.506530 8.338112 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899076 4.952537 4.021219 45 H 3.460110 4.490120 5.708639 6.124916 5.416834 46 H 3.319202 3.651101 4.734078 5.440774 5.224093 47 H 4.011040 4.727884 5.640798 5.965559 5.414586 48 H 2.674017 3.196306 3.933211 4.245558 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516395 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437025 4.934853 4.911503 0.000000 35 H 2.822061 7.124885 4.814849 3.506072 0.000000 36 H 7.851676 8.718843 8.589408 5.264572 5.207349 37 H 9.126915 8.298044 9.263247 5.657336 6.806058 38 H 11.029188 9.025776 10.875291 7.038957 8.934046 39 H 9.456493 7.310719 9.459450 5.028731 8.083665 40 H 7.142038 6.411413 7.557702 2.781569 5.630645 41 H 3.363022 5.301002 4.159842 3.175948 4.518452 42 H 3.383933 8.049200 4.813683 6.931872 6.047472 43 H 2.131760 8.058599 4.140114 6.556103 4.556138 44 H 2.785538 5.155752 2.705624 3.635895 2.578559 45 H 4.092607 4.583713 3.796956 2.550769 3.021594 46 H 4.245165 7.382245 6.227247 2.679915 3.059485 47 H 4.435595 8.574529 6.849000 3.916090 2.519365 48 H 3.077753 7.890654 5.746822 3.777899 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318214 0.000000 38 H 4.710398 2.458443 0.000000 39 H 6.280024 4.949500 4.293819 0.000000 40 H 4.740669 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831832 10.124648 7.389856 5.487371 42 H 11.088049 12.237928 13.925118 11.616271 9.525948 43 H 9.708402 11.138164 13.116477 11.561507 9.251088 44 H 6.066330 7.098733 9.049565 8.302135 6.116781 45 H 4.852520 5.510560 7.327815 6.672157 4.604520 46 H 5.807942 6.890397 8.470670 6.393396 4.055674 47 H 5.354484 6.961453 8.862520 7.537774 5.147883 48 H 6.693422 8.112302 9.930214 8.103187 5.716262 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951106 4.496247 0.000000 45 H 4.572983 7.182440 6.060079 1.771719 0.000000 46 H 3.492028 6.395897 6.057936 4.764045 4.401444 47 H 4.896171 6.880265 5.993625 4.925799 4.822363 48 H 3.557670 5.141865 4.557522 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209850609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2207 1159. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 1 cycles NFock= 1 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 -0.000000030 -0.000000578 -0.000000566 2 9 0.000000082 -0.000000106 -0.000000139 3 9 0.000000709 0.000000871 0.000000419 4 8 0.000000146 0.000000229 0.000000098 5 7 -0.000000328 0.000000130 0.000000350 6 7 -0.000000379 0.000000184 0.000000568 7 7 -0.000000529 0.000000393 0.000000793 8 7 0.000000072 -0.000000295 -0.000000225 9 7 -0.000000343 -0.000000224 0.000000130 10 6 -0.000000522 0.000000410 0.000000741 11 6 -0.000000227 0.000000366 0.000000448 12 6 -0.000000299 -0.000000040 0.000000141 13 6 0.000000149 0.000000069 -0.000000027 14 6 0.000000177 -0.000000163 -0.000000267 15 6 0.000000546 -0.000000041 -0.000000399 16 6 -0.000000073 -0.000000230 -0.000000407 17 6 -0.000000177 -0.000000590 -0.000000505 18 6 -0.000000161 -0.000000424 -0.000000236 19 6 -0.000000460 -0.000000095 -0.000000084 20 6 -0.000000165 -0.000000345 -0.000000266 21 6 -0.000000362 -0.000000437 -0.000000299 22 6 -0.000000337 -0.000000458 -0.000000196 23 6 -0.000000240 -0.000000278 -0.000000049 24 6 -0.000000123 -0.000000146 0.000000047 25 6 -0.000000102 -0.000000181 -0.000000078 26 6 0.000000243 0.000000242 0.000000063 27 6 0.000000405 0.000000500 0.000000227 28 6 0.000000604 0.000000582 0.000000229 29 6 0.000000514 0.000000539 0.000000200 30 6 0.000000341 0.000000277 0.000000049 31 6 0.000000218 0.000000144 0.000000041 32 1 -0.000000595 0.000000454 0.000000887 33 1 -0.000000286 0.000000240 0.000000486 34 1 0.000000087 0.000000105 0.000000063 35 1 0.000000152 -0.000000238 -0.000000351 36 1 -0.000000301 -0.000000783 -0.000000612 37 1 -0.000000508 -0.000000660 -0.000000380 38 1 -0.000000588 -0.000000583 -0.000000236 39 1 -0.000000005 0.000000079 0.000000079 40 1 0.000000101 -0.000000011 -0.000000091 41 1 0.000000449 0.000000543 0.000000262 42 1 0.000000641 0.000000648 0.000000233 43 1 0.000000340 0.000000211 -0.000000010 44 1 -0.000000261 -0.000000112 0.000000049 45 1 -0.000000323 -0.000000145 0.000000085 46 1 0.000000562 0.000000071 -0.000000319 47 1 0.000000561 -0.000000189 -0.000000588 48 1 0.000000625 0.000000067 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000887 RMS 0.000000366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000074 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 14 112 DE= -5.28D-11 DEPred=-4.00D-12 R= 1.32D+01 Trust test= 1.32D+01 RLast= 4.01D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00158 0.00286 0.00313 0.00569 0.00789 Eigenvalues --- 0.01041 0.01262 0.01399 0.01638 0.01660 Eigenvalues --- 0.01825 0.01951 0.02003 0.02111 0.02125 Eigenvalues --- 0.02177 0.02183 0.02212 0.02218 0.02233 Eigenvalues --- 0.02238 0.02247 0.02253 0.02264 0.02278 Eigenvalues --- 0.02281 0.02299 0.02305 0.02308 0.02366 Eigenvalues --- 0.02517 0.02625 0.02803 0.03267 0.03552 Eigenvalues --- 0.04249 0.04603 0.05012 0.05332 0.05497 Eigenvalues --- 0.05632 0.05766 0.05965 0.06147 0.06525 Eigenvalues --- 0.07335 0.08259 0.09174 0.09526 0.12803 Eigenvalues --- 0.15095 0.15743 0.15908 0.15979 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16010 0.16016 Eigenvalues --- 0.16032 0.16079 0.16273 0.17061 0.17724 Eigenvalues --- 0.19098 0.19783 0.21306 0.22033 0.22158 Eigenvalues --- 0.22421 0.23056 0.23132 0.23614 0.23680 Eigenvalues --- 0.24153 0.24671 0.24905 0.24988 0.25112 Eigenvalues --- 0.25210 0.25403 0.25890 0.25991 0.27111 Eigenvalues --- 0.27843 0.28945 0.29557 0.30583 0.31123 Eigenvalues --- 0.32844 0.34081 0.34438 0.34484 0.34608 Eigenvalues --- 0.34739 0.35033 0.35075 0.35201 0.35479 Eigenvalues --- 0.35532 0.35568 0.35593 0.35609 0.35667 Eigenvalues --- 0.35837 0.35965 0.36105 0.36578 0.38012 Eigenvalues --- 0.39184 0.40204 0.40752 0.42601 0.42839 Eigenvalues --- 0.43416 0.44346 0.45008 0.46108 0.47013 Eigenvalues --- 0.47183 0.47305 0.47694 0.47905 0.48134 Eigenvalues --- 0.48411 0.48782 0.50459 0.52195 0.52504 Eigenvalues --- 0.53188 0.53972 0.55653 0.59879 0.63515 Eigenvalues --- 0.65366 1.22718 1.32351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.48386551D-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= 1.58467304D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10700 A5 2.26603 0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 0.00000 0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 -0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 -0.00000 0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 -0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 0.00000 0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A55 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A58 2.09652 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2.09652 A77 2.12373 -0.00000 0.00000 -0.00000 -0.00000 2.12373 A78 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07881 A79 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A80 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A84 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 A85 3.14369 0.00000 0.00000 0.00000 0.00000 3.14369 D1 -0.00060 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D2 3.11414 0.00000 0.00000 0.00000 0.00000 3.11415 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11223 0.00000 0.00000 0.00000 0.00000 -3.11222 D5 1.22001 -0.00000 0.00000 0.00001 0.00001 1.22002 D6 -0.89178 0.00000 0.00000 0.00001 0.00001 -0.89177 D7 -2.98790 -0.00000 0.00000 0.00001 0.00001 -2.98789 D8 0.00234 0.00000 0.00000 -0.00000 -0.00000 0.00233 D9 3.11247 0.00000 0.00000 0.00001 0.00001 3.11248 D10 -0.00368 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-4.049228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972930 7.928237 6.664846 2 9 0 -2.016162 10.804491 2.820270 3 9 0 2.344750 9.414253 -0.075971 4 8 0 1.087837 8.427475 4.442860 5 7 0 1.127851 11.183937 5.098861 6 7 0 2.113228 10.903786 5.981216 7 7 0 2.743662 12.571530 4.596183 8 7 0 -0.486047 7.382791 6.488526 9 7 0 3.760012 4.253251 12.002144 10 6 0 3.054904 11.759077 5.639439 11 6 0 1.526670 12.177271 4.283529 12 6 0 -0.105716 10.428693 5.104395 13 6 0 -0.056816 9.192874 4.166632 14 6 0 -1.345873 8.330515 4.365782 15 6 0 -1.350992 7.105459 3.440801 16 6 0 -1.469442 7.876120 5.796972 17 6 0 -2.189785 7.236992 8.030584 18 6 0 -0.870076 7.019983 7.764930 19 6 0 2.981381 4.724855 11.288173 20 6 0 0.124261 6.439266 8.684715 21 6 0 -0.111557 6.383582 10.062095 22 6 0 0.818901 5.820962 10.917637 23 6 0 2.013429 5.307956 10.404196 24 6 0 2.263962 5.367244 9.031235 25 6 0 1.324860 5.929047 8.182997 26 6 0 0.055942 9.654894 2.717221 27 6 0 1.166458 9.314387 1.949505 28 6 0 1.262926 9.758390 0.642237 29 6 0 0.289389 10.541634 0.048765 30 6 0 -0.823596 10.889362 0.803620 31 6 0 -0.916900 10.443648 2.108420 32 1 0 3.998547 11.804362 6.164291 33 1 0 0.904254 12.576093 3.495499 34 1 0 0.953517 8.014722 5.316076 35 1 0 -2.208336 8.957918 4.130491 36 1 0 -2.739646 7.013104 8.931732 37 1 0 -1.023451 6.799393 10.475501 38 1 0 0.630581 5.783600 11.984241 39 1 0 3.191665 4.971037 8.634992 40 1 0 1.514412 5.970951 7.117701 41 1 0 1.950187 8.707170 2.381140 42 1 0 0.405465 10.868380 -0.977347 43 1 0 -1.620081 11.499966 0.395489 44 1 0 -0.926510 11.086830 4.818664 45 1 0 -0.258426 10.105052 6.133489 46 1 0 -0.459411 6.501156 3.614708 47 1 0 -2.233399 6.489507 3.626990 48 1 0 -1.363256 7.411807 2.393488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895815 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655780 4.232944 4.793057 0.000000 5 N 5.465190 3.901381 5.602813 2.833730 0.000000 6 N 5.932136 5.201278 6.241940 3.090320 1.352036 7 N 7.649769 5.378868 5.653012 4.465250 2.188366 8 N 2.552095 5.244557 7.431882 2.784461 4.357126 9 N 9.344773 12.672401 13.210593 9.039217 10.130054 10 C 7.215371 5.880022 6.218394 4.049781 2.082437 11 C 6.631090 4.071524 5.225778 3.778747 1.345561 12 C 4.111959 3.001376 5.819799 2.422203 1.446413 13 C 4.042784 2.872113 4.880185 1.404410 2.497363 14 C 2.845143 2.993067 5.875743 2.436860 3.846912 15 C 3.701637 3.809245 5.599707 2.949531 5.052506 16 C 1.736778 4.211296 7.169754 2.945723 4.263209 17 C 1.719412 6.317006 9.540372 5.003180 5.931280 18 C 2.541084 6.331325 8.806098 4.104948 5.332743 19 C 8.190887 11.560398 12.310139 8.009570 9.135803 20 C 3.986163 7.617632 9.514764 4.782759 6.031372 21 C 4.702629 8.695746 10.862725 6.098512 7.015214 22 C 6.074934 9.921719 11.666164 6.984910 7.919287 23 C 6.761094 10.196344 11.260788 6.791586 7.966052 24 C 6.291544 9.298344 9.966244 5.639279 7.112541 25 C 4.977202 7.980678 9.022050 4.504103 6.096276 26 C 5.266797 2.371878 3.619181 2.355673 3.026413 27 C 6.425759 3.620457 2.345400 2.647567 3.662670 28 C 7.587079 4.073153 1.343352 4.030723 4.681018 29 C 7.825925 3.614678 2.347564 4.941180 5.159365 30 C 6.909549 2.344418 3.603892 4.791506 4.726946 31 C 5.596032 1.358424 4.058272 3.678795 3.697536 32 H 7.992271 6.954059 6.883933 4.779008 3.124254 33 H 6.832267 3.481858 4.982736 4.259369 2.135149 34 H 4.152548 4.778164 5.741810 0.975147 3.181431 35 H 2.840388 2.272321 6.215558 3.353163 4.125900 36 H 2.455740 7.228278 10.618630 6.066303 6.858883 37 H 4.426719 8.696485 11.380502 6.595524 7.263648 38 H 6.773531 10.779284 12.710969 8.004472 8.764666 39 H 7.115387 9.744826 9.815310 5.826407 7.440677 40 H 4.916532 7.368580 8.018398 3.656672 5.603603 41 H 6.572211 4.508161 2.587091 2.252236 3.767840 42 H 8.857827 4.504470 2.586076 5.983502 6.127130 43 H 7.341136 2.553454 4.504703 5.757971 5.456437 44 H 4.192009 2.293607 6.120139 3.357229 2.075654 45 H 3.519858 3.815268 6.768391 2.735857 2.038678 46 H 4.202105 4.644706 5.474538 2.605862 5.162418 47 H 3.441718 4.395120 6.574611 3.930900 5.958363 48 H 4.593719 3.481197 4.884396 3.352517 5.268171 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405791 6.398046 0.000000 9 N 9.121025 11.183693 7.630401 0.000000 10 C 1.317228 1.358431 5.693081 9.865020 0.000000 11 C 2.201807 1.316914 5.648015 11.285164 2.085396 12 C 2.432743 3.601247 3.367193 10.032890 3.470693 13 C 3.305907 4.409366 2.975203 10.018149 4.293875 14 C 4.603990 5.896065 2.478613 10.050282 5.722244 15 C 5.734266 6.926690 3.180199 10.370827 6.775108 16 C 4.694276 6.421761 1.299494 8.886874 5.964217 17 C 6.013419 8.036872 2.302591 7.750876 7.326227 18 C 5.212069 7.343006 1.381418 6.859045 6.510161 19 C 8.191256 10.315500 6.490323 1.156906 9.021856 20 C 5.585413 7.821894 2.466974 5.385414 6.794319 21 C 6.483478 8.736085 3.729486 4.826090 7.647373 22 C 7.202683 9.446463 4.874344 3.504855 8.253503 23 C 7.133444 9.328760 5.087710 2.591600 8.087308 24 C 6.322866 8.473579 4.253276 3.507912 7.279108 25 C 5.497035 7.681199 2.874715 4.829507 6.591813 26 C 4.055344 4.388747 4.436095 11.362556 4.686226 27 C 4.435905 4.483465 5.202359 11.549769 4.812312 28 C 5.526268 5.073463 6.548394 12.868158 5.673267 29 C 6.217034 5.551841 7.214576 13.945331 6.354988 30 C 5.952532 5.471613 6.687909 13.800520 6.259737 31 C 4.938820 4.910861 5.360952 12.572999 5.474822 32 H 2.097375 2.149941 6.306108 9.547602 1.080732 33 H 3.230637 2.143583 6.153172 12.238793 3.144723 34 H 3.183399 4.948471 1.961204 8.168757 4.305878 35 H 5.087976 6.147955 3.317775 10.941572 6.150213 36 H 6.884282 8.930832 3.344343 7.699986 8.181704 37 H 6.847145 9.059530 4.065111 5.629831 8.038591 38 H 8.028129 10.253024 5.831565 3.483623 9.046557 39 H 6.588100 8.618595 4.893816 3.489405 7.420885 40 H 5.097356 7.171942 2.528041 5.643669 6.169342 41 H 4.220455 4.524300 4.955788 10.755304 4.599026 42 H 7.165144 6.279500 8.287543 14.949251 7.182946 43 H 6.744876 6.151124 7.440581 14.702881 7.030052 44 H 3.259607 3.965349 4.086851 10.966480 4.120345 45 H 2.507170 4.178439 2.754736 9.210458 3.736046 46 H 5.621564 6.933427 3.006130 9.654309 6.640458 47 H 6.627322 7.918427 3.469810 10.538739 7.732042 48 H 6.095215 6.952797 4.188040 11.338017 6.996792 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380490 1.552108 0.000000 14 C 4.801645 2.546741 1.563647 0.000000 15 C 5.891893 3.919457 2.561059 1.535051 0.000000 16 C 5.455923 2.975743 2.527323 1.506668 2.481832 17 C 7.229026 4.805506 4.827542 3.916472 4.667653 18 C 6.667995 4.391127 4.281424 3.673974 4.351629 19 C 10.330524 8.961197 8.939250 8.924428 9.274588 20 C 7.366267 5.365362 5.294169 4.938755 5.488061 21 C 8.345205 6.398574 6.530820 6.145085 6.774869 22 C 9.214933 7.475285 7.596891 7.342405 7.890592 23 C 9.213413 7.668156 7.634508 7.542097 7.939724 24 C 8.334313 6.830353 6.609525 6.601389 6.880570 25 C 7.367963 5.636591 5.356565 5.241278 5.570687 26 C 3.313419 2.514656 1.525440 2.537088 3.000441 27 C 3.711270 3.579586 2.535116 3.621906 3.666180 28 C 4.379446 4.715224 3.805639 4.765443 4.658602 29 C 4.705252 5.072302 4.346934 5.118570 5.099417 30 C 4.392291 4.384544 3.843939 4.416952 4.642283 31 C 3.702375 3.103886 2.557424 3.121703 3.620384 32 H 3.128338 4.456547 5.220774 6.623071 7.623297 33 H 1.080487 2.867038 3.580536 4.883174 5.917513 34 H 4.326831 2.644625 1.931331 2.507983 3.107117 35 H 4.933348 2.744574 2.164613 1.092171 2.154603 36 H 8.153273 5.766485 5.886863 4.952381 5.664557 37 H 8.588667 6.546972 6.816521 6.306897 7.048969 38 H 10.049028 8.333745 8.556324 8.272488 8.869290 39 H 8.581214 7.288610 6.952897 7.078241 7.222957 40 H 6.822835 5.152638 4.643097 4.617557 4.797629 41 H 3.979955 3.821844 2.729826 3.865835 3.819181 42 H 5.535983 6.119004 5.429690 6.169033 6.063394 43 H 5.047537 5.061098 4.689135 5.087615 5.353319 44 H 2.737430 1.090179 2.183708 2.824578 4.234384 45 H 3.301970 1.089541 2.177439 2.730625 4.176342 46 H 6.050629 4.215426 2.777058 2.167137 1.091028 47 H 6.849805 4.714547 3.512396 2.173207 1.092111 48 H 5.885030 4.246414 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739095 6.607849 5.702155 0.000000 20 C 3.597707 2.533587 1.473751 4.228515 0.000000 21 C 4.718347 3.028923 2.501465 3.717648 1.398531 22 C 5.973391 4.403681 3.772248 2.452564 2.418836 23 C 6.320789 5.198290 4.267477 1.434696 2.793821 24 C 5.540146 4.932861 3.762614 2.453798 2.418187 25 C 4.158405 3.753222 2.486496 3.719712 1.397670 26 C 3.869845 6.254707 5.768849 10.311386 6.779079 27 C 4.880531 7.249790 6.575022 10.562597 7.396995 28 C 6.130259 8.536178 7.923466 11.900652 8.774656 29 C 6.575738 8.987569 8.560700 12.938548 9.562234 30 C 5.867735 8.211899 7.964552 12.743816 9.100189 31 C 4.528015 6.853825 6.612093 11.496480 7.769604 32 H 6.742767 7.914504 7.011120 8.798194 7.081446 33 H 5.746386 7.658072 7.228183 11.255317 8.074465 34 H 2.474107 4.225372 3.211212 7.113466 3.810178 35 H 2.119767 4.262940 4.330783 9.802265 5.703119 36 H 3.490692 1.079139 2.203808 6.596897 2.931258 37 H 4.821502 2.743983 2.723853 4.582883 2.157278 38 H 6.860833 5.069340 4.645772 2.670527 3.401930 39 H 6.182215 5.870252 4.631730 2.672863 3.401049 40 H 3.778541 4.019613 2.684241 4.593212 2.146478 41 H 4.904326 7.156606 6.307588 9.811087 6.943518 42 H 7.639391 10.053115 9.636626 13.957837 10.632571 43 H 6.506225 8.763115 8.656870 13.628138 9.867354 44 H 3.400077 5.170450 5.022242 9.879316 6.135986 45 H 2.558895 3.943969 3.543073 8.124877 4.482543 46 H 2.770012 4.799543 4.202638 8.595136 5.103869 47 H 2.686102 4.466797 4.388918 9.434069 5.580471 48 H 3.436651 5.700050 5.408248 10.257242 6.537437 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042183 9.084490 9.045286 7.945191 6.735487 27 C 8.719923 9.630795 9.394181 8.181403 7.095212 28 C 10.100112 11.012917 10.754788 9.521530 8.457586 29 C 10.849743 11.861598 11.730245 10.552631 9.408182 30 C 10.321260 11.431527 11.461756 10.378846 9.147447 31 C 8.966252 10.098740 10.187348 9.154951 7.893516 32 H 7.840324 8.276806 8.007545 7.257041 6.763365 33 H 9.082909 10.036294 10.088913 9.190249 8.144492 34 H 5.130273 6.017325 5.859946 4.746453 3.564712 35 H 6.797618 8.066598 8.396719 7.543983 6.170927 36 H 2.929313 4.245972 5.259982 5.268287 4.272703 37 H 1.084137 2.132386 3.384096 3.865751 3.395237 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285344 9.081948 8.713672 7.448310 6.463013 42 H 11.926861 12.928186 12.768844 11.571008 10.447688 43 H 11.040666 12.203086 12.317369 11.281497 10.017639 44 H 7.090717 8.244592 8.557850 7.787075 6.556686 45 H 5.413396 6.511692 6.812664 6.099688 4.913888 46 H 6.457835 7.445101 7.323648 6.167762 4.937631 47 H 6.776726 7.932025 8.084685 7.119803 5.807970 48 H 7.837828 8.941685 8.944252 7.835601 6.553088 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660975 5.655539 6.493281 7.263056 7.268224 33 H 3.139865 3.619057 4.026065 4.049328 3.616177 34 H 3.201539 3.615006 4.998088 5.879703 5.637725 35 H 2.758634 4.033981 4.985813 5.040563 4.088527 36 H 7.308523 8.324965 9.605878 10.026598 9.206673 37 H 8.337258 9.154971 10.520278 11.155480 10.503002 38 H 10.059561 10.651269 12.034944 12.853438 12.376983 39 H 8.172593 8.225684 9.514353 10.638517 10.605624 40 H 5.921384 6.165215 7.505969 8.506567 8.338145 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969148 4.899074 4.952532 4.021214 45 H 3.460109 4.490119 5.708637 6.124914 5.416831 46 H 3.319207 3.651112 4.734089 5.440782 5.224098 47 H 4.011039 4.727889 5.640801 5.965559 5.414581 48 H 2.674017 3.196308 3.933213 4.245560 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516383 0.000000 33 H 3.128564 4.158445 0.000000 34 H 4.437026 4.934880 4.911520 0.000000 35 H 2.822052 7.124885 4.814834 3.506073 0.000000 36 H 7.851664 8.718838 8.589382 5.264567 5.207351 37 H 9.126883 8.297994 9.263192 5.657305 6.806051 38 H 11.029170 9.025773 10.875274 7.038936 8.934043 39 H 9.456527 7.310934 9.459572 5.028770 8.083672 40 H 7.142072 6.411599 7.557812 2.781628 5.630652 41 H 3.363022 5.301000 4.159848 3.175953 4.518453 42 H 3.383933 8.049179 4.813671 6.931875 6.047465 43 H 2.131760 8.058579 4.140094 6.556104 4.556127 44 H 2.785534 5.155749 2.705617 3.635900 2.578552 45 H 4.092605 4.583712 3.796953 2.550775 3.021601 46 H 4.245167 7.382260 6.227250 2.679907 3.059485 47 H 4.435590 8.574540 6.848992 3.916086 2.519364 48 H 3.077752 7.890655 5.746815 3.777892 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318237 0.000000 38 H 4.710406 2.458445 0.000000 39 H 6.280011 4.949500 4.293818 0.000000 40 H 4.740654 4.289741 4.949694 2.472888 0.000000 41 H 8.232536 8.831806 10.124631 7.389899 5.487422 42 H 11.088044 12.237899 13.925100 11.616308 9.525984 43 H 9.708388 11.138132 13.116458 11.561540 9.251117 44 H 6.066304 7.098685 9.049546 8.302207 6.116853 45 H 4.852501 5.510509 7.327795 6.672237 4.604608 46 H 5.807952 6.890396 8.470658 6.393346 4.055620 47 H 5.354505 6.961472 8.862523 7.537715 5.147820 48 H 6.693433 8.112303 9.930206 8.103150 5.716225 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951102 4.496242 0.000000 45 H 4.572982 7.182437 6.060077 1.771720 0.000000 46 H 3.492041 6.395907 6.057939 4.764042 4.401446 47 H 4.896179 6.880266 5.993618 4.925792 4.822367 48 H 3.557671 5.141867 4.557521 4.424706 4.739392 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308885 0.0724173 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5205306474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1354 737. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 55. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3304 3031. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000434 -0.000000754 -0.000000588 2 9 -0.000000102 0.000000148 -0.000000370 3 9 0.000000835 0.000000757 0.000000320 4 8 0.000000368 0.000000354 -0.000000116 5 7 -0.000000809 0.000000374 0.000000588 6 7 -0.000000287 0.000000357 0.000000138 7 7 0.000000048 0.000000291 0.000000928 8 7 -0.000000073 -0.000000222 -0.000000419 9 7 -0.000000204 -0.000000120 0.000000226 10 6 -0.000000011 0.000000665 0.000001021 11 6 -0.000000767 -0.000000156 0.000000433 12 6 -0.000000101 0.000000095 -0.000000012 13 6 -0.000000349 -0.000000043 0.000000302 14 6 -0.000000043 -0.000000058 -0.000000363 15 6 0.000000362 -0.000000114 -0.000000409 16 6 0.000000456 -0.000000089 -0.000000172 17 6 -0.000000202 -0.000000470 -0.000000591 18 6 -0.000000174 -0.000000469 -0.000000336 19 6 -0.000000672 -0.000000201 -0.000000253 20 6 -0.000000318 -0.000000321 -0.000000230 21 6 -0.000000475 -0.000000599 -0.000000032 22 6 -0.000000520 -0.000000493 -0.000000064 23 6 -0.000000142 -0.000000268 0.000000075 24 6 0.000000078 -0.000000127 -0.000000014 25 6 0.000000236 -0.000000131 -0.000000287 26 6 0.000000489 -0.000000027 0.000000084 27 6 0.000000337 0.000000467 0.000000278 28 6 0.000000439 0.000000747 0.000000371 29 6 0.000000468 0.000000439 0.000000220 30 6 0.000000346 0.000000358 0.000000057 31 6 0.000000281 0.000000149 -0.000000175 32 1 -0.000000539 0.000000450 0.000000895 33 1 -0.000000287 0.000000389 0.000000577 34 1 -0.000000097 0.000000246 -0.000000182 35 1 0.000000246 -0.000000427 -0.000000185 36 1 -0.000000313 -0.000000729 -0.000000644 37 1 -0.000000443 -0.000000769 -0.000000380 38 1 -0.000000633 -0.000000594 -0.000000254 39 1 0.000000057 0.000000143 0.000000046 40 1 0.000000134 0.000000003 0.000000003 41 1 0.000000497 0.000000459 0.000000322 42 1 0.000000640 0.000000656 0.000000261 43 1 0.000000352 0.000000233 0.000000021 44 1 -0.000000251 -0.000000272 0.000000260 45 1 -0.000000335 -0.000000218 -0.000000056 46 1 0.000000652 -0.000000003 -0.000000309 47 1 0.000000657 -0.000000136 -0.000000621 48 1 0.000000604 0.000000029 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001021 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000980 RMS 0.000000166 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 85 113 DE= 6.87D-11 DEPred=-4.05D-11 R=-1.70D+00 Trust test=-1.70D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00171 0.00277 0.00345 0.00476 0.00790 Eigenvalues --- 0.01018 0.01240 0.01452 0.01641 0.01698 Eigenvalues --- 0.01829 0.01951 0.02017 0.02113 0.02125 Eigenvalues --- 0.02177 0.02183 0.02212 0.02219 0.02233 Eigenvalues --- 0.02239 0.02247 0.02253 0.02264 0.02277 Eigenvalues --- 0.02287 0.02303 0.02305 0.02321 0.02363 Eigenvalues --- 0.02517 0.02625 0.02827 0.03320 0.03576 Eigenvalues --- 0.04329 0.04533 0.05033 0.05348 0.05488 Eigenvalues --- 0.05622 0.05769 0.06009 0.06290 0.06500 Eigenvalues --- 0.07355 0.08257 0.09128 0.09562 0.12803 Eigenvalues --- 0.15142 0.15780 0.15915 0.15983 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16021 Eigenvalues --- 0.16033 0.16080 0.16275 0.17078 0.17696 Eigenvalues --- 0.19089 0.19781 0.21488 0.22038 0.22293 Eigenvalues --- 0.22609 0.23011 0.23094 0.23616 0.23670 Eigenvalues --- 0.24146 0.24671 0.24919 0.24993 0.25079 Eigenvalues --- 0.25227 0.25522 0.25894 0.25981 0.27026 Eigenvalues --- 0.27624 0.28946 0.29557 0.30564 0.31102 Eigenvalues --- 0.32818 0.34275 0.34478 0.34532 0.34612 Eigenvalues --- 0.34739 0.35034 0.35063 0.35242 0.35480 Eigenvalues --- 0.35532 0.35568 0.35593 0.35612 0.35668 Eigenvalues --- 0.35848 0.35976 0.36105 0.36641 0.38068 Eigenvalues --- 0.39303 0.40244 0.40729 0.42616 0.42837 Eigenvalues --- 0.43416 0.44247 0.45253 0.46107 0.47015 Eigenvalues --- 0.47195 0.47304 0.47728 0.47852 0.48085 Eigenvalues --- 0.48397 0.48807 0.50438 0.52147 0.52527 Eigenvalues --- 0.53192 0.53979 0.55630 0.59839 0.63504 Eigenvalues --- 0.65519 1.23838 1.32307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.34935225D-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= 1.70720134D-03 Quartic linear search produced a step of -0.82767. Iteration 1 RMS(Cart)= 0.00004503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.198318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972948 7.928200 6.664834 2 9 0 -2.016168 10.804506 2.820263 3 9 0 2.344736 9.414241 -0.075977 4 8 0 1.087820 8.427469 4.442848 5 7 0 1.127864 11.183911 5.098881 6 7 0 2.113218 10.903737 5.981253 7 7 0 2.743724 12.571455 4.596223 8 7 0 -0.486053 7.382802 6.488522 9 7 0 3.760047 4.253328 12.002147 10 6 0 3.054925 11.759001 5.639490 11 6 0 1.526727 12.177226 4.283548 12 6 0 -0.105718 10.428693 5.104391 13 6 0 -0.056830 9.192875 4.166625 14 6 0 -1.345891 8.330523 4.365779 15 6 0 -1.351025 7.105472 3.440790 16 6 0 -1.469453 7.876118 5.796967 17 6 0 -2.189795 7.236963 8.030572 18 6 0 -0.870081 7.019979 7.764923 19 6 0 2.981408 4.724916 11.288174 20 6 0 0.124263 6.439276 8.684710 21 6 0 -0.111576 6.383548 10.062085 22 6 0 0.818890 5.820945 10.917629 23 6 0 2.013448 5.307999 10.404195 24 6 0 2.264001 5.367330 9.031240 25 6 0 1.324891 5.929117 8.183000 26 6 0 0.055929 9.654895 2.717215 27 6 0 1.166443 9.314381 1.949498 28 6 0 1.262914 9.758385 0.642231 29 6 0 0.289381 10.541635 0.048759 30 6 0 -0.823601 10.889370 0.803614 31 6 0 -0.916908 10.443656 2.108414 32 1 0 3.998559 11.804263 6.164359 33 1 0 0.904335 12.576063 3.495506 34 1 0 0.953503 8.014725 5.316068 35 1 0 -2.208352 8.957932 4.130499 36 1 0 -2.739657 7.013063 8.931716 37 1 0 -1.023493 6.799311 10.475486 38 1 0 0.630554 5.783549 11.984229 39 1 0 3.191726 4.971170 8.635002 40 1 0 1.514459 5.971054 7.117708 41 1 0 1.950168 8.707159 2.381133 42 1 0 0.405460 10.868381 -0.977352 43 1 0 -1.620082 11.499980 0.395484 44 1 0 -0.926495 11.086846 4.818652 45 1 0 -0.258450 10.105050 6.133482 46 1 0 -0.459445 6.501164 3.614683 47 1 0 -2.233433 6.489522 3.626985 48 1 0 -1.363300 7.411827 2.393478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895844 0.000000 3 F 8.713473 5.416505 0.000000 4 O 4.655784 4.232946 4.793052 0.000000 5 N 5.465210 3.901408 5.602826 2.833718 0.000000 6 N 5.932132 5.201302 6.241974 3.090314 1.352036 7 N 7.649791 5.378914 5.653021 4.465217 2.188366 8 N 2.552095 5.244562 7.431875 2.784455 4.357093 9 N 9.344775 12.672395 13.210572 9.039206 10.129978 10 C 7.215373 5.880058 6.218427 4.049761 2.082438 11 C 6.631125 4.071568 5.225772 3.778717 1.345561 12 C 4.111988 3.001382 5.819799 2.422203 1.446413 13 C 4.042795 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993073 5.875744 2.436859 3.846911 15 C 3.701618 3.809242 5.599707 2.949536 5.052507 16 C 1.736779 4.211309 7.169752 2.945721 4.263200 17 C 1.719412 6.317027 9.540370 5.003181 5.931279 18 C 2.541084 6.331336 8.806092 4.104946 5.332719 19 C 8.190889 11.560394 12.310121 8.009561 9.135732 20 C 3.986164 7.617638 9.514755 4.782754 6.031330 21 C 4.702628 8.695765 10.862729 6.098523 7.015204 22 C 6.074934 9.921732 11.666163 6.984918 7.919261 23 C 6.761096 10.196343 11.260772 6.791578 7.965988 24 C 6.291547 9.298331 9.966214 5.639255 7.112445 25 C 4.977205 7.980666 9.022022 4.504076 6.096185 26 C 5.266808 2.371879 3.619182 2.355671 3.026428 27 C 6.425764 3.620458 2.345400 2.647563 3.662682 28 C 7.587085 4.073153 1.343353 4.030718 4.681036 29 C 7.825936 3.614677 2.347564 4.941176 5.159389 30 C 6.909567 2.344417 3.603893 4.791504 4.726974 31 C 5.596051 1.358424 4.058273 3.678794 3.697562 32 H 7.992261 6.954095 6.883977 4.778990 3.124255 33 H 6.832319 3.481911 4.982706 4.259337 2.135149 34 H 4.152550 4.778166 5.741805 0.975147 3.181401 35 H 2.840389 2.272331 6.215567 3.353162 4.125904 36 H 2.455739 7.228301 10.618627 6.066305 6.858886 37 H 4.426718 8.696518 11.380519 6.595549 7.263673 38 H 6.773530 10.779304 12.710976 8.004487 8.764658 39 H 7.115391 9.744802 9.815266 5.826369 7.440553 40 H 4.916537 7.368556 8.018355 3.656621 5.603481 41 H 6.572210 4.508162 2.587091 2.252230 3.767842 42 H 8.857839 4.504470 2.586076 5.983498 6.127156 43 H 7.341158 2.553453 4.504704 5.757969 5.456468 44 H 4.192064 2.293613 6.120127 3.357229 2.075655 45 H 3.519874 3.815263 6.768395 2.735866 2.038677 46 H 4.202089 4.644700 5.474525 2.605866 5.162413 47 H 3.441686 4.395121 6.574613 3.930902 5.958362 48 H 4.593701 3.481186 4.884404 3.352526 5.268180 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405737 6.397998 0.000000 9 N 9.120918 11.183554 7.630402 0.000000 10 C 1.317228 1.358431 5.693022 9.864874 0.000000 11 C 2.201806 1.316914 5.647982 11.285064 2.085397 12 C 2.432742 3.601248 3.367183 10.032861 3.470694 13 C 3.305909 4.409360 2.975198 10.018138 4.293874 14 C 4.603979 5.896063 2.478615 10.050286 5.722235 15 C 5.734262 6.926685 3.180214 10.370855 6.775102 16 C 4.694249 6.421747 1.299494 8.886875 5.964191 17 C 6.013390 8.036863 2.302590 7.750878 7.326199 18 C 5.212018 7.342965 1.381418 6.859046 6.510105 19 C 8.191153 10.315371 6.490324 1.156906 9.021718 20 C 5.585341 7.821823 2.466975 5.385415 6.794234 21 C 6.483441 8.736051 3.729490 4.826090 7.647324 22 C 7.202629 9.446404 4.874347 3.504855 8.253431 23 C 7.133348 9.328646 5.087712 2.591600 8.087182 24 C 6.322733 8.473425 4.253274 3.507912 7.278942 25 C 5.496908 7.681062 2.874713 4.829507 6.591662 26 C 4.055367 4.388763 4.436092 11.362543 4.686249 27 C 4.435931 4.483469 5.202353 11.549753 4.812335 28 C 5.526302 5.073482 6.548390 12.868140 5.673303 29 C 6.217072 5.551881 7.214574 13.945315 6.355036 30 C 5.952568 5.471663 6.687910 13.800508 6.259785 31 C 4.938849 4.910901 5.360953 12.572988 5.474859 32 H 2.097375 2.149941 6.306041 9.547423 1.080732 33 H 3.230636 2.143583 6.153152 12.238707 3.144724 34 H 3.183364 4.948420 1.961198 8.168748 4.305831 35 H 5.087968 6.147967 3.317773 10.941569 6.150213 36 H 6.884255 8.930828 3.344343 7.699990 8.181678 37 H 6.847146 9.059543 4.065118 5.629830 8.038587 38 H 8.028096 10.252989 5.831570 3.483623 9.046508 39 H 6.587937 8.618398 4.893813 3.489406 7.420678 40 H 5.097196 7.171770 2.528034 5.643668 6.169157 41 H 4.220474 4.524283 4.955779 10.755286 4.599034 42 H 7.165186 6.279544 8.287542 14.949234 7.182999 43 H 6.744913 6.151184 7.440584 14.702870 7.030105 44 H 3.259606 3.965356 4.086857 10.966461 4.120349 45 H 2.507166 4.178440 2.754722 9.210440 3.736045 46 H 5.621557 6.933408 3.006152 9.654348 6.640443 47 H 6.627311 7.918423 3.469824 10.538772 7.732031 48 H 6.095223 6.952804 4.188053 11.338047 6.996801 11 12 13 14 15 11 C 0.000000 12 C 2.529038 0.000000 13 C 3.380485 1.552108 0.000000 14 C 4.801648 2.546742 1.563647 0.000000 15 C 5.891892 3.919459 2.561060 1.535051 0.000000 16 C 5.455920 2.975747 2.527324 1.506669 2.481833 17 C 7.229033 4.805522 4.827547 3.916472 4.667647 18 C 6.667973 4.391128 4.281425 3.673976 4.351637 19 C 10.330432 8.961171 8.939240 8.924431 9.274614 20 C 7.366220 5.365353 5.294165 4.938758 5.488077 21 C 8.345192 6.398590 6.530832 6.145091 6.774878 22 C 9.214900 7.475291 7.596897 7.342411 7.890607 23 C 9.213333 7.668135 7.634500 7.542100 7.939748 24 C 8.334197 6.830308 6.609503 6.601390 6.880602 25 C 7.367858 5.636546 5.356541 5.241278 5.570718 26 C 3.313428 2.514658 1.525440 2.537089 3.000439 27 C 3.711263 3.579585 2.535115 3.621906 3.666180 28 C 4.379450 4.715225 3.805638 4.765445 4.658600 29 C 4.705276 5.072305 4.346934 5.118573 5.099414 30 C 4.392329 4.384548 3.843940 4.416956 4.642279 31 C 3.702408 3.103890 2.557425 3.121707 3.620381 32 H 3.128339 4.456548 5.220773 6.623059 7.623288 33 H 1.080487 2.867040 3.580531 4.883185 5.917517 34 H 4.326789 2.644617 1.931328 2.507985 3.107131 35 H 4.933365 2.744571 2.164613 1.092171 2.154604 36 H 8.153286 5.766504 5.886869 4.952380 5.664549 37 H 8.588696 6.547013 6.816547 6.306907 7.048970 38 H 10.049015 8.333763 8.556338 8.272495 8.869300 39 H 8.581062 7.288546 6.952863 7.078240 7.222996 40 H 6.822697 5.152569 4.643056 4.617555 4.797670 41 H 3.979931 3.821842 2.729825 3.865834 3.819182 42 H 5.536009 6.119006 5.429691 6.169036 6.063391 43 H 5.047584 5.061103 4.689136 5.087620 5.353315 44 H 2.737437 1.090178 2.183709 2.824590 4.234392 45 H 3.301973 1.089541 2.177439 2.730613 4.176336 46 H 6.050615 4.215428 2.777057 2.167137 1.091028 47 H 6.849807 4.714548 3.512396 2.173207 1.092111 48 H 5.885036 4.246415 2.832498 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718350 3.028921 2.501465 3.717648 1.398531 22 C 5.973394 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198292 4.267478 1.434696 2.793822 24 C 5.540146 4.932866 3.762615 2.453797 2.418187 25 C 4.158404 3.753227 2.486497 3.719712 1.397670 26 C 3.869846 6.254713 5.768850 10.311376 6.779076 27 C 4.880529 7.249790 6.575019 10.562583 7.396988 28 C 6.130258 8.536179 7.923464 11.900636 8.774650 29 C 6.575741 8.987575 8.560701 12.938535 9.562231 30 C 5.867741 8.211911 7.964557 12.743806 9.100189 31 C 4.528022 6.853837 6.612099 11.496472 7.769605 32 H 6.742734 7.914462 7.011051 8.798024 7.081343 33 H 5.746397 7.658097 7.228177 11.255239 8.074434 34 H 2.474105 4.225372 3.211210 7.113459 3.810174 35 H 2.119766 4.262938 4.330781 9.802262 5.703117 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821508 2.743977 2.723855 4.582882 2.157278 38 H 6.860837 5.069337 4.645773 2.670527 3.401931 39 H 6.182213 5.870257 4.631731 2.672863 3.401049 40 H 3.778539 4.019620 2.684243 4.593211 2.146479 41 H 4.904321 7.156600 6.307581 9.811070 6.943508 42 H 7.639394 10.053121 9.636627 13.957823 10.632567 43 H 6.506234 8.763130 8.656878 13.628129 9.867356 44 H 3.400100 5.170489 5.022261 9.879301 6.135993 45 H 2.558889 3.943979 3.543072 8.124862 4.482536 46 H 2.770014 4.799540 4.202652 8.595173 5.103893 47 H 2.686100 4.466783 4.388923 9.434099 5.580487 48 H 3.436651 5.700043 5.408255 10.257270 6.537453 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042194 9.084497 9.045278 7.945169 6.735465 27 C 8.719930 9.630797 9.394169 8.181376 7.095186 28 C 10.100119 11.012920 10.754775 9.521503 8.457561 29 C 10.849754 11.861603 11.730235 10.552607 9.408160 30 C 10.321274 11.431536 11.461750 10.378826 9.147429 31 C 8.966266 10.098749 10.187342 9.154933 7.893498 32 H 7.840257 8.276712 8.007392 7.256846 6.763191 33 H 9.082911 10.036275 10.088848 9.190151 8.144406 34 H 5.130284 6.017332 5.859939 4.746431 3.564686 35 H 6.797619 8.066598 8.396717 7.543979 6.170922 36 H 2.929306 4.245969 5.259985 5.268295 4.272711 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285347 9.081948 8.713657 7.448280 6.462983 42 H 11.926870 12.928191 12.768833 11.570984 10.447667 43 H 11.040681 12.203096 12.317364 11.281479 10.017623 44 H 7.090748 8.244611 8.557841 7.787043 6.556657 45 H 5.413416 6.511704 6.812651 6.099652 4.913849 46 H 6.457852 7.445124 7.323682 6.167806 4.937673 47 H 6.776727 7.932034 8.084713 7.119846 5.808011 48 H 7.837838 8.941700 8.944278 7.835634 6.553118 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.661000 5.655568 6.493326 7.263112 7.268276 33 H 3.139865 3.619034 4.026049 4.049337 3.616211 34 H 3.201536 3.615002 4.998084 5.879700 5.637723 35 H 2.758640 4.033988 4.985823 5.040574 4.088539 36 H 7.308529 8.324965 9.605880 10.026605 9.206686 37 H 8.337283 9.154991 10.520299 11.155504 10.503031 38 H 10.059575 10.651280 12.034954 12.853451 12.376999 39 H 8.172558 8.225644 9.514312 10.638480 10.605592 40 H 5.921346 6.165172 7.505929 8.506531 8.338114 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726111 3.969139 4.899063 4.952523 4.021208 45 H 3.460109 4.490122 5.708639 6.124914 5.416830 46 H 3.319198 3.651101 4.734076 5.440768 5.224085 47 H 4.011040 4.727890 5.640803 5.965560 5.414583 48 H 2.674017 3.196315 3.933218 4.245558 3.861638 31 32 33 34 35 31 C 0.000000 32 H 6.516422 0.000000 33 H 3.128596 4.158446 0.000000 34 H 4.437025 4.934832 4.911483 0.000000 35 H 2.822062 7.124881 4.814863 3.506072 0.000000 36 H 7.851677 8.718797 8.589413 5.264567 5.207349 37 H 9.126912 8.297974 9.263234 5.657327 6.806056 38 H 11.029186 9.025704 10.875275 7.038949 8.934044 39 H 9.456497 7.310693 9.459438 5.028736 8.083666 40 H 7.142041 6.411393 7.557694 2.781577 5.630646 41 H 3.363022 5.301015 4.159808 3.175948 4.518457 42 H 3.383933 8.049241 4.813680 6.931872 6.047477 43 H 2.131760 8.058637 4.140142 6.556103 4.556140 44 H 2.785530 5.155752 2.705627 3.635898 2.578563 45 H 4.092602 4.583710 3.796957 2.550776 3.021578 46 H 4.245157 7.382243 6.227238 2.679925 3.059485 47 H 4.435591 8.574524 6.849003 3.916096 2.519365 48 H 3.077745 7.890664 5.746822 3.777909 2.474226 36 37 38 39 40 36 H 0.000000 37 H 2.318218 0.000000 38 H 4.710399 2.458444 0.000000 39 H 6.280021 4.949500 4.293819 0.000000 40 H 4.740665 4.289742 4.949693 2.472887 0.000000 41 H 8.232530 8.831823 10.124639 7.389855 5.487373 42 H 11.088051 12.237923 13.925113 11.616271 9.525949 43 H 9.708405 11.138162 13.116476 11.561510 9.251090 44 H 6.066347 7.098743 9.049577 8.302155 6.116801 45 H 4.852514 5.510554 7.327819 6.672184 4.604545 46 H 5.807947 6.890404 8.470677 6.393398 4.055675 47 H 5.354487 6.961458 8.862525 7.537770 5.147879 48 H 6.693424 8.112305 9.930218 8.103190 5.716264 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458655 5.951092 4.496238 0.000000 45 H 4.572987 7.182438 6.060073 1.771719 0.000000 46 H 3.492033 6.395892 6.057927 4.764049 4.401448 47 H 4.896180 6.880268 5.993620 4.925804 4.822357 48 H 3.557683 5.141865 4.557511 4.424707 4.739385 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724178 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5212293285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= 0.000016 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000012 -0.000015 0.000017 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1285 224. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000126 -0.000000423 -0.000000497 2 9 0.000000076 -0.000000058 -0.000000150 3 9 0.000000739 0.000000802 0.000000353 4 8 0.000000194 0.000000300 0.000000092 5 7 -0.000000218 0.000000108 0.000000236 6 7 -0.000000433 0.000000129 0.000000486 7 7 -0.000000378 0.000000432 0.000000739 8 7 -0.000000076 -0.000000242 -0.000000255 9 7 -0.000000407 -0.000000150 0.000000077 10 6 -0.000000528 0.000000433 0.000000703 11 6 -0.000000566 0.000000288 0.000000699 12 6 -0.000000207 0.000000056 0.000000143 13 6 0.000000075 -0.000000014 0.000000043 14 6 0.000000225 -0.000000086 -0.000000266 15 6 0.000000496 0.000000010 -0.000000374 16 6 0.000000116 -0.000000340 -0.000000234 17 6 -0.000000267 -0.000000690 -0.000000576 18 6 -0.000000070 -0.000000329 -0.000000418 19 6 -0.000000341 -0.000000196 0.000000015 20 6 -0.000000202 -0.000000365 -0.000000234 21 6 -0.000000325 -0.000000455 -0.000000189 22 6 -0.000000488 -0.000000480 -0.000000245 23 6 -0.000000261 -0.000000272 -0.000000022 24 6 -0.000000116 -0.000000049 -0.000000013 25 6 0.000000005 -0.000000257 -0.000000172 26 6 0.000000292 0.000000242 0.000000079 27 6 0.000000493 0.000000451 0.000000185 28 6 0.000000444 0.000000657 0.000000320 29 6 0.000000578 0.000000516 0.000000163 30 6 0.000000385 0.000000297 0.000000100 31 6 0.000000210 0.000000211 -0.000000079 32 1 -0.000000559 0.000000457 0.000000874 33 1 -0.000000259 0.000000282 0.000000489 34 1 0.000000078 -0.000000026 0.000000031 35 1 0.000000064 -0.000000287 -0.000000372 36 1 -0.000000331 -0.000000781 -0.000000632 37 1 -0.000000485 -0.000000676 -0.000000355 38 1 -0.000000603 -0.000000585 -0.000000222 39 1 0.000000036 0.000000078 0.000000061 40 1 0.000000130 0.000000013 -0.000000049 41 1 0.000000423 0.000000536 0.000000264 42 1 0.000000624 0.000000636 0.000000256 43 1 0.000000328 0.000000216 0.000000004 44 1 -0.000000312 -0.000000167 0.000000127 45 1 -0.000000293 -0.000000118 0.000000097 46 1 0.000000611 0.000000051 -0.000000290 47 1 0.000000597 -0.000000184 -0.000000607 48 1 0.000000635 0.000000031 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000874 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000052 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 114 DE= -3.46D-11 DEPred=-5.20D-11 R= 6.65D-01 Trust test= 6.65D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00171 0.00277 0.00345 0.00476 0.00790 Eigenvalues --- 0.01018 0.01240 0.01452 0.01641 0.01698 Eigenvalues --- 0.01829 0.01951 0.02017 0.02113 0.02125 Eigenvalues --- 0.02177 0.02183 0.02212 0.02219 0.02233 Eigenvalues --- 0.02239 0.02247 0.02253 0.02264 0.02277 Eigenvalues --- 0.02287 0.02303 0.02305 0.02321 0.02363 Eigenvalues --- 0.02517 0.02625 0.02827 0.03320 0.03576 Eigenvalues --- 0.04329 0.04533 0.05033 0.05348 0.05488 Eigenvalues --- 0.05622 0.05769 0.06009 0.06290 0.06500 Eigenvalues --- 0.07355 0.08257 0.09128 0.09562 0.12803 Eigenvalues --- 0.15142 0.15780 0.15915 0.15983 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16021 Eigenvalues --- 0.16033 0.16080 0.16275 0.17078 0.17696 Eigenvalues --- 0.19089 0.19781 0.21488 0.22038 0.22293 Eigenvalues --- 0.22609 0.23011 0.23094 0.23616 0.23670 Eigenvalues --- 0.24146 0.24671 0.24919 0.24993 0.25079 Eigenvalues --- 0.25227 0.25522 0.25894 0.25981 0.27026 Eigenvalues --- 0.27624 0.28946 0.29557 0.30564 0.31102 Eigenvalues --- 0.32818 0.34275 0.34478 0.34532 0.34612 Eigenvalues --- 0.34739 0.35034 0.35063 0.35242 0.35480 Eigenvalues --- 0.35532 0.35568 0.35593 0.35612 0.35668 Eigenvalues --- 0.35848 0.35976 0.36105 0.36641 0.38068 Eigenvalues --- 0.39303 0.40244 0.40729 0.42616 0.42837 Eigenvalues --- 0.43416 0.44247 0.45253 0.46107 0.47015 Eigenvalues --- 0.47195 0.47304 0.47728 0.47852 0.48085 Eigenvalues --- 0.48397 0.48807 0.50438 0.52147 0.52527 Eigenvalues --- 0.53192 0.53979 0.55630 0.59839 0.63504 Eigenvalues --- 0.65519 1.23838 1.32307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-6.40365357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70720145D-03 Quartic linear search produced a step of -0.26117. Iteration 1 RMS(Cart)= 0.00002068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 -0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 -0.00000 2.18624 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 -0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 -0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 -0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 0.00000 -0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 -0.00000 -0.00000 0.00000 0.00000 2.61647 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 -0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 -0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 -0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 -0.00000 0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 0.00000 -0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 -0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92414 0.00000 -0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 -0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 0.00000 -0.00000 -0.00000 -0.00000 -3.13786 D108 0.00031 0.00000 -0.00000 -0.00000 -0.00000 0.00031 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 -0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00027 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 -0.00000 0.00000 -0.00000 0.00144 D121 3.13850 0.00000 -0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 -0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 -0.00000 0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.407590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972938 7.928223 6.664842 2 9 0 -2.016162 10.804507 2.820267 3 9 0 2.344737 9.414236 -0.075978 4 8 0 1.087828 8.427472 4.442852 5 7 0 1.127860 11.183926 5.098869 6 7 0 2.113231 10.903760 5.981225 7 7 0 2.743692 12.571496 4.596195 8 7 0 -0.486050 7.382798 6.488525 9 7 0 3.760027 4.253287 12.002149 10 6 0 3.054920 11.759040 5.639452 11 6 0 1.526695 12.177253 4.283537 12 6 0 -0.105714 10.428693 5.104395 13 6 0 -0.056823 9.192876 4.166628 14 6 0 -1.345881 8.330521 4.365782 15 6 0 -1.351009 7.105466 3.440798 16 6 0 -1.469447 7.876122 5.796972 17 6 0 -2.189790 7.236981 8.030579 18 6 0 -0.870078 7.019982 7.764928 19 6 0 2.981392 4.724883 11.288177 20 6 0 0.124261 6.439271 8.684714 21 6 0 -0.111576 6.383546 10.062090 22 6 0 0.818885 5.820934 10.917633 23 6 0 2.013437 5.307976 10.404198 24 6 0 2.263989 5.367304 9.031243 25 6 0 1.324884 5.929099 8.183003 26 6 0 0.055935 9.654895 2.717218 27 6 0 1.166447 9.314380 1.949500 28 6 0 1.262917 9.758381 0.642232 29 6 0 0.289384 10.541631 0.048760 30 6 0 -0.823597 10.889368 0.803616 31 6 0 -0.916902 10.443656 2.108417 32 1 0 3.998562 11.804312 6.164308 33 1 0 0.904286 12.576085 3.495508 34 1 0 0.953510 8.014721 5.316068 35 1 0 -2.208344 8.957926 4.130497 36 1 0 -2.739652 7.013088 8.931725 37 1 0 -1.023489 6.799318 10.475492 38 1 0 0.630549 5.783540 11.984233 39 1 0 3.191710 4.971134 8.635004 40 1 0 1.514451 5.971034 7.117712 41 1 0 1.950173 8.707158 2.381135 42 1 0 0.405461 10.868375 -0.977352 43 1 0 -1.620078 11.499977 0.395486 44 1 0 -0.926502 11.086838 4.818666 45 1 0 -0.258429 10.105049 6.133487 46 1 0 -0.459428 6.501161 3.614697 47 1 0 -2.233416 6.489515 3.626992 48 1 0 -1.363280 7.411816 2.393485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895834 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655783 4.232946 4.793051 0.000000 5 N 5.465200 3.901392 5.602824 2.833725 0.000000 6 N 5.932139 5.201288 6.241954 3.090315 1.352036 7 N 7.649780 5.378883 5.653022 4.465236 2.188366 8 N 2.552095 5.244565 7.431877 2.784460 4.357112 9 N 9.344775 12.672403 13.210586 9.039217 10.130021 10 C 7.215376 5.880035 6.218409 4.049771 2.082438 11 C 6.631106 4.071539 5.225785 3.778735 1.345561 12 C 4.111973 3.001382 5.819802 2.422203 1.446413 13 C 4.042789 2.872117 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875741 2.436859 3.846912 15 C 3.701628 3.809251 5.599702 2.949532 5.052507 16 C 1.736779 4.211307 7.169751 2.945723 4.263205 17 C 1.719411 6.317020 9.540369 5.003183 5.931281 18 C 2.541085 6.331336 8.806094 4.104950 5.332734 19 C 8.190889 11.560401 12.310133 8.009571 9.135772 20 C 3.986164 7.617640 9.514760 4.782761 6.031355 21 C 4.702628 8.695766 10.862733 6.098528 7.015227 22 C 6.074934 9.921736 11.666170 6.984924 7.919291 23 C 6.761096 10.196350 11.260782 6.791588 7.966025 24 C 6.291547 9.298339 9.966225 5.639266 7.112485 25 C 4.977206 7.980672 9.022031 4.504086 6.096220 26 C 5.266802 2.371879 3.619182 2.355671 3.026421 27 C 6.425760 3.620458 2.345400 2.647563 3.662679 28 C 7.587080 4.073153 1.343353 4.030718 4.681029 29 C 7.825930 3.614677 2.347564 4.941176 5.159378 30 C 6.909559 2.344417 3.603893 4.791504 4.726959 31 C 5.596043 1.358424 4.058273 3.678794 3.697548 32 H 7.992272 6.954072 6.883949 4.778999 3.124255 33 H 6.832289 3.481876 4.982740 4.259359 2.135149 34 H 4.152549 4.778167 5.741804 0.975147 3.181420 35 H 2.840387 2.272333 6.215561 3.353162 4.125903 36 H 2.455739 7.228293 10.618627 6.066306 6.858886 37 H 4.426718 8.696517 11.380521 6.595551 7.263688 38 H 6.773529 10.779307 12.710982 8.004493 8.764686 39 H 7.115392 9.744811 9.815280 5.826382 7.440598 40 H 4.916538 7.368563 8.018365 3.656634 5.603519 41 H 6.572207 4.508162 2.587091 2.252230 3.767845 42 H 8.857833 4.504470 2.586076 5.983498 6.127144 43 H 7.341150 2.553453 4.504704 5.757969 5.456452 44 H 4.192030 2.293615 6.120142 3.357229 2.075654 45 H 3.519867 3.815272 6.768394 2.735859 2.038678 46 H 4.202098 4.644709 5.474525 2.605861 5.162415 47 H 3.441702 4.395129 6.574607 3.930899 5.958363 48 H 4.593709 3.481199 4.884396 3.352520 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405768 6.398026 0.000000 9 N 9.120979 11.183635 7.630403 0.000000 10 C 1.317228 1.358431 5.693056 9.864959 0.000000 11 C 2.201806 1.316914 5.648001 11.285121 2.085396 12 C 2.432743 3.601248 3.367187 10.032876 3.470694 13 C 3.305907 4.409363 2.975202 10.018146 4.293874 14 C 4.603985 5.896064 2.478614 10.050285 5.722240 15 C 5.734263 6.926688 3.180206 10.370841 6.775104 16 C 4.694265 6.421755 1.299494 8.886875 5.964206 17 C 6.013411 8.036871 2.302590 7.750878 7.326219 18 C 5.212050 7.342991 1.381418 6.859046 6.510140 19 C 8.191212 10.315447 6.490325 1.156906 9.021799 20 C 5.585384 7.821866 2.466975 5.385414 6.794286 21 C 6.483484 8.736091 3.729490 4.826090 7.647376 22 C 7.202679 9.446457 4.874348 3.504855 8.253493 23 C 7.133404 9.328714 5.087712 2.591600 8.087257 24 C 6.322791 8.473497 4.253274 3.507912 7.279018 25 C 5.496960 7.681123 2.874713 4.829508 6.591728 26 C 4.055352 4.388754 4.436095 11.362553 4.686235 27 C 4.435914 4.483470 5.202356 11.549765 4.812321 28 C 5.526281 5.073474 6.548392 12.868152 5.673282 29 C 6.217049 5.551859 7.214576 13.945327 6.355007 30 C 5.952546 5.471632 6.687912 13.800518 6.259755 31 C 4.938831 4.910875 5.360955 12.572998 5.474835 32 H 2.097375 2.149941 6.306080 9.547527 1.080732 33 H 3.230636 2.143583 6.153164 12.238757 3.144724 34 H 3.183384 4.948451 1.961203 8.168758 4.305860 35 H 5.087974 6.147961 3.317774 10.941571 6.150214 36 H 6.884276 8.930833 3.344343 7.699989 8.181698 37 H 6.847182 9.059571 4.065119 5.629829 8.038628 38 H 8.028144 10.253040 5.831570 3.483623 9.046569 39 H 6.587997 8.618480 4.893813 3.489406 7.420762 40 H 5.097247 7.171833 2.528034 5.643668 6.169223 41 H 4.220462 4.524298 4.955782 10.755299 4.599030 42 H 7.165161 6.279520 8.287543 14.949246 7.182967 43 H 6.744891 6.151146 7.440585 14.702879 7.030071 44 H 3.259607 3.965353 4.086850 10.966467 4.120348 45 H 2.507169 4.178440 2.754726 9.210445 3.736046 46 H 5.621557 6.933418 3.006140 9.654330 6.640449 47 H 6.627316 7.918425 3.469815 10.538753 7.732036 48 H 6.095218 6.952801 4.188046 11.338033 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380489 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891894 3.919458 2.561060 1.535051 0.000000 16 C 5.455921 2.975743 2.527324 1.506669 2.481833 17 C 7.229030 4.805513 4.827545 3.916472 4.667649 18 C 6.667987 4.391127 4.281426 3.673975 4.351632 19 C 10.330485 8.961184 8.939248 8.924431 9.274601 20 C 7.366248 5.365358 5.294169 4.938757 5.488068 21 C 8.345217 6.398593 6.530834 6.145091 6.774871 22 C 9.214934 7.475297 7.596902 7.342411 7.890597 23 C 9.213380 7.668146 7.634507 7.542100 7.939736 24 C 8.334250 6.830321 6.609512 6.601390 6.880588 25 C 7.367902 5.636558 5.356549 5.241278 5.570705 26 C 3.313425 2.514659 1.525440 2.537089 3.000441 27 C 3.711273 3.579588 2.535115 3.621904 3.666177 28 C 4.379455 4.715227 3.805638 4.765442 4.658599 29 C 4.705267 5.072307 4.346934 5.118572 5.099416 30 C 4.392308 4.384550 3.843940 4.416956 4.642284 31 C 3.702388 3.103891 2.557425 3.121708 3.620387 32 H 3.128339 4.456548 5.220772 6.623065 7.623291 33 H 1.080487 2.867039 3.580536 4.883180 5.917518 34 H 4.326815 2.644621 1.931329 2.507982 3.107119 35 H 4.933356 2.744574 2.164613 1.092171 2.154604 36 H 8.153279 5.766493 5.886866 4.952379 5.664552 37 H 8.588709 6.547011 6.816548 6.306907 7.048966 38 H 10.049047 8.333768 8.556342 8.272495 8.869292 39 H 8.581123 7.288563 6.952873 7.078239 7.222980 40 H 6.822745 5.152582 4.643066 4.617553 4.797655 41 H 3.979953 3.821845 2.729824 3.865832 3.819176 42 H 5.535999 6.119009 5.429691 6.169035 6.063392 43 H 5.047557 5.061104 4.689136 5.087621 5.353321 44 H 2.737434 1.090178 2.183709 2.824583 4.234389 45 H 3.301971 1.089541 2.177439 2.730620 4.176339 46 H 6.050624 4.215426 2.777057 2.167137 1.091028 47 H 6.849807 4.714548 3.512396 2.173207 1.092111 48 H 5.885035 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718350 3.028920 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452563 2.418837 23 C 6.320790 5.198292 4.267479 1.434696 2.793822 24 C 5.540147 4.932866 3.762616 2.453797 2.418188 25 C 4.158404 3.753227 2.486497 3.719712 1.397670 26 C 3.869846 6.254710 5.768851 10.311385 6.779080 27 C 4.880528 7.249789 6.575020 10.562594 7.396993 28 C 6.130257 8.536177 7.923465 11.900647 8.774654 29 C 6.575740 8.987572 8.560701 12.938545 9.562234 30 C 5.867740 8.211906 7.964557 12.743815 9.100192 31 C 4.528021 6.853832 6.612099 11.496480 7.769608 32 H 6.742754 7.914492 7.011095 8.798123 7.081406 33 H 5.746390 7.658082 7.228181 11.255284 8.074453 34 H 2.474105 4.225374 3.211214 7.113468 3.810180 35 H 2.119766 4.262938 4.330782 9.802265 5.703119 36 H 3.490692 1.079139 2.203808 6.596900 2.931259 37 H 4.821508 2.743976 2.723855 4.582882 2.157278 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182213 5.870258 4.631731 2.672863 3.401049 40 H 3.778540 4.019621 2.684243 4.593211 2.146479 41 H 4.904321 7.156601 6.307583 9.811082 6.943513 42 H 7.639393 10.053118 9.636628 13.957834 10.632571 43 H 6.506232 8.763125 8.656877 13.628137 9.867359 44 H 3.400083 5.170463 5.022247 9.879305 6.135985 45 H 2.558891 3.943973 3.543071 8.124866 4.482537 46 H 2.770014 4.799541 4.202645 8.595155 5.103880 47 H 2.686101 4.466787 4.388918 9.434082 5.580476 48 H 3.436651 5.700045 5.408251 10.257257 6.537445 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042197 9.084502 9.045286 7.945178 6.735473 27 C 8.719934 9.630803 9.394178 8.181387 7.095195 28 C 10.100123 11.012926 10.754784 9.521514 8.457569 29 C 10.849756 11.861608 11.730243 10.552617 9.408168 30 C 10.321276 11.431540 11.461757 10.378835 9.147436 31 C 8.966268 10.098753 10.187350 9.154941 7.893505 32 H 7.840322 8.276791 8.007483 7.256937 6.763269 33 H 9.082924 10.036300 10.088887 9.190195 8.144442 34 H 5.130289 6.017338 5.859948 4.746441 3.564696 35 H 6.797622 8.066601 8.396720 7.543981 6.170923 36 H 2.929306 4.245968 5.259985 5.268295 4.272712 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285352 9.081955 8.713667 7.448292 6.462993 42 H 11.926873 12.928196 12.768842 11.570994 10.447674 43 H 11.040683 12.203100 12.317371 11.281487 10.017629 44 H 7.090737 8.244606 8.557842 7.787048 6.556658 45 H 5.413415 6.511705 6.812654 6.099657 4.913853 46 H 6.457841 7.445110 7.323665 6.167787 4.937655 47 H 6.776719 7.932023 8.084696 7.119827 5.807994 48 H 7.837831 8.941692 8.944266 7.835620 6.553106 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660983 5.655549 6.493297 7.263077 7.268242 33 H 3.139871 3.619059 4.026072 4.049343 3.616196 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758637 4.033983 4.985817 5.040569 4.088536 36 H 7.308526 8.324963 9.605878 10.026601 9.206680 37 H 8.337283 9.154993 10.520300 11.155504 10.503030 38 H 10.059579 10.651285 12.034959 12.853456 12.377003 39 H 8.172570 8.225657 9.514326 10.638492 10.605603 40 H 5.921356 6.165183 7.505939 8.506540 8.338122 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726119 3.969150 4.899077 4.952537 4.021219 45 H 3.460110 4.490120 5.708639 6.124917 5.416835 46 H 3.319202 3.651103 4.734079 5.440774 5.224093 47 H 4.011040 4.727886 5.640800 5.965560 5.414586 48 H 2.674018 3.196309 3.933213 4.245559 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516397 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934861 4.911508 0.000000 35 H 2.822060 7.124884 4.814847 3.506071 0.000000 36 H 7.851672 8.718827 8.589393 5.264569 5.207348 37 H 9.126911 8.298028 9.263236 5.657330 6.806058 38 H 11.029190 9.025781 10.875295 7.038955 8.934047 39 H 9.456507 7.310791 9.459493 5.028747 8.083667 40 H 7.142049 6.411468 7.557736 2.781588 5.630647 41 H 3.363022 5.301005 4.159844 3.175947 4.518453 42 H 3.383933 8.049202 4.813687 6.931871 6.047472 43 H 2.131760 8.058600 4.140116 6.556103 4.556137 44 H 2.785539 5.155751 2.705622 3.635898 2.578558 45 H 4.092608 4.583712 3.796955 2.550773 3.021594 46 H 4.245165 7.382248 6.227248 2.679910 3.059485 47 H 4.435596 8.574531 6.849000 3.916085 2.519365 48 H 3.077753 7.890657 5.746824 3.777896 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318217 0.000000 38 H 4.710397 2.458443 0.000000 39 H 6.280022 4.949500 4.293819 0.000000 40 H 4.740667 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831825 10.124645 7.389870 5.487385 42 H 11.088047 12.237923 13.925117 11.616283 9.525958 43 H 9.708398 11.138161 13.116479 11.561520 9.251097 44 H 6.066317 7.098726 9.049570 8.302164 6.116806 45 H 4.852507 5.510551 7.327819 6.672190 4.604550 46 H 5.807949 6.890397 8.470664 6.393377 4.055656 47 H 5.354493 6.961455 8.862514 7.537748 5.147859 48 H 6.693427 8.112302 9.930210 8.103173 5.716249 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458664 5.951107 4.496248 0.000000 45 H 4.572983 7.182441 6.060080 1.771719 0.000000 46 H 3.492030 6.395898 6.057936 4.764045 4.401444 47 H 4.896173 6.880267 5.993625 4.925798 4.822362 48 H 3.557672 5.141866 4.557521 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5205183659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000022 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1334 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3047 2476. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000131 -0.000000610 -0.000000557 2 9 0.000000072 -0.000000062 -0.000000105 3 9 0.000000734 0.000000833 0.000000378 4 8 0.000000224 0.000000148 0.000000239 5 7 -0.000000428 0.000000095 0.000000401 6 7 -0.000000450 0.000000321 0.000000477 7 7 -0.000000267 0.000000375 0.000000849 8 7 -0.000000050 -0.000000112 -0.000000303 9 7 -0.000000397 -0.000000082 0.000000049 10 6 -0.000000383 0.000000410 0.000000712 11 6 -0.000000503 0.000000187 0.000000562 12 6 -0.000000121 -0.000000012 0.000000072 13 6 -0.000000016 0.000000168 0.000000042 14 6 0.000000194 0.000000029 -0.000000276 15 6 0.000000469 -0.000000071 -0.000000368 16 6 0.000000128 -0.000000410 -0.000000350 17 6 -0.000000218 -0.000000664 -0.000000533 18 6 -0.000000132 -0.000000415 -0.000000264 19 6 -0.000000237 -0.000000330 0.000000148 20 6 -0.000000214 -0.000000354 -0.000000266 21 6 -0.000000400 -0.000000544 -0.000000263 22 6 -0.000000520 -0.000000433 -0.000000194 23 6 -0.000000284 -0.000000214 -0.000000091 24 6 -0.000000108 -0.000000036 -0.000000097 25 6 -0.000000030 -0.000000143 -0.000000116 26 6 0.000000271 0.000000218 0.000000073 27 6 0.000000419 0.000000437 0.000000219 28 6 0.000000501 0.000000609 0.000000286 29 6 0.000000559 0.000000537 0.000000158 30 6 0.000000367 0.000000290 0.000000062 31 6 0.000000233 0.000000131 0.000000008 32 1 -0.000000582 0.000000456 0.000000877 33 1 -0.000000274 0.000000312 0.000000425 34 1 0.000000125 0.000000132 -0.000000020 35 1 0.000000096 -0.000000265 -0.000000359 36 1 -0.000000301 -0.000000787 -0.000000619 37 1 -0.000000512 -0.000000703 -0.000000366 38 1 -0.000000600 -0.000000614 -0.000000204 39 1 0.000000066 0.000000107 0.000000076 40 1 0.000000131 0.000000013 -0.000000072 41 1 0.000000439 0.000000553 0.000000265 42 1 0.000000638 0.000000657 0.000000251 43 1 0.000000328 0.000000235 0.000000008 44 1 -0.000000303 -0.000000138 0.000000037 45 1 -0.000000316 -0.000000187 0.000000040 46 1 0.000000575 0.000000067 -0.000000315 47 1 0.000000575 -0.000000186 -0.000000600 48 1 0.000000634 0.000000051 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000877 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000056 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 115 DE= 2.46D-11 DEPred=-2.41D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00171 0.00277 0.00345 0.00476 0.00790 Eigenvalues --- 0.01018 0.01240 0.01452 0.01641 0.01698 Eigenvalues --- 0.01829 0.01951 0.02017 0.02113 0.02125 Eigenvalues --- 0.02177 0.02183 0.02212 0.02219 0.02233 Eigenvalues --- 0.02239 0.02247 0.02253 0.02264 0.02277 Eigenvalues --- 0.02287 0.02303 0.02305 0.02321 0.02363 Eigenvalues --- 0.02517 0.02625 0.02827 0.03320 0.03576 Eigenvalues --- 0.04329 0.04533 0.05033 0.05348 0.05488 Eigenvalues --- 0.05622 0.05769 0.06009 0.06290 0.06500 Eigenvalues --- 0.07355 0.08257 0.09128 0.09562 0.12803 Eigenvalues --- 0.15142 0.15780 0.15915 0.15983 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16021 Eigenvalues --- 0.16033 0.16080 0.16275 0.17078 0.17696 Eigenvalues --- 0.19089 0.19781 0.21488 0.22038 0.22293 Eigenvalues --- 0.22609 0.23011 0.23094 0.23616 0.23670 Eigenvalues --- 0.24146 0.24671 0.24919 0.24993 0.25079 Eigenvalues --- 0.25227 0.25522 0.25894 0.25981 0.27026 Eigenvalues --- 0.27624 0.28946 0.29557 0.30564 0.31102 Eigenvalues --- 0.32818 0.34275 0.34478 0.34532 0.34612 Eigenvalues --- 0.34739 0.35034 0.35063 0.35242 0.35480 Eigenvalues --- 0.35532 0.35568 0.35593 0.35612 0.35668 Eigenvalues --- 0.35848 0.35976 0.36105 0.36641 0.38068 Eigenvalues --- 0.39303 0.40244 0.40729 0.42616 0.42837 Eigenvalues --- 0.43416 0.44247 0.45253 0.46107 0.47015 Eigenvalues --- 0.47195 0.47304 0.47728 0.47852 0.48085 Eigenvalues --- 0.48397 0.48807 0.50438 0.52147 0.52527 Eigenvalues --- 0.53192 0.53979 0.55630 0.59839 0.63504 Eigenvalues --- 0.65519 1.23838 1.32307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-5.07846516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70720147D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96172 0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85277 0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92415 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 -0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 -0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 0.00000 0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 0.00000 0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 -0.00000 0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 0.00000 0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A55 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A58 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A59 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A71 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 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 0.000030 0.000004 NO Predicted change in Energy=-1.453192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972955 7.928188 6.664830 2 9 0 -2.016163 10.804518 2.820270 3 9 0 2.344728 9.414233 -0.075980 4 8 0 1.087817 8.427465 4.442847 5 7 0 1.127870 11.183906 5.098881 6 7 0 2.113225 10.903731 5.981253 7 7 0 2.743735 12.571440 4.596213 8 7 0 -0.486057 7.382804 6.488523 9 7 0 3.760057 4.253354 12.002151 10 6 0 3.054935 11.758989 5.639483 11 6 0 1.526735 12.177216 4.283544 12 6 0 -0.105714 10.428691 5.104395 13 6 0 -0.056831 9.192874 4.166627 14 6 0 -1.345894 8.330526 4.365780 15 6 0 -1.351031 7.105476 3.440789 16 6 0 -1.469457 7.876117 5.796967 17 6 0 -2.189802 7.236948 8.030566 18 6 0 -0.870086 7.019973 7.764921 19 6 0 2.981414 4.724935 11.288178 20 6 0 0.124260 6.439275 8.684709 21 6 0 -0.111586 6.383532 10.062083 22 6 0 0.818882 5.820935 10.917628 23 6 0 2.013450 5.308010 10.404197 24 6 0 2.264011 5.367355 9.031244 25 6 0 1.324897 5.929136 8.183002 26 6 0 0.055927 9.654896 2.717217 27 6 0 1.166438 9.314377 1.949498 28 6 0 1.262909 9.758382 0.642231 29 6 0 0.289380 10.541639 0.048762 30 6 0 -0.823599 10.889379 0.803619 31 6 0 -0.916906 10.443663 2.108418 32 1 0 3.998570 11.804248 6.164350 33 1 0 0.904345 12.576052 3.495502 34 1 0 0.953499 8.014718 5.316066 35 1 0 -2.208354 8.957937 4.130501 36 1 0 -2.739666 7.013043 8.931708 37 1 0 -1.023512 6.799279 10.475482 38 1 0 0.630539 5.783528 11.984226 39 1 0 3.191744 4.971212 8.635008 40 1 0 1.514473 5.971084 7.117712 41 1 0 1.950161 8.707151 2.381131 42 1 0 0.405459 10.868386 -0.977349 43 1 0 -1.620077 11.499993 0.395492 44 1 0 -0.926492 11.086846 4.818660 45 1 0 -0.258442 10.105047 6.133486 46 1 0 -0.459451 6.501167 3.614681 47 1 0 -2.233439 6.489527 3.626984 48 1 0 -1.363306 7.411831 2.393478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895852 0.000000 3 F 8.713472 5.416505 0.000000 4 O 4.655786 4.232946 4.793051 0.000000 5 N 5.465222 3.901404 5.602827 2.833717 0.000000 6 N 5.932146 5.201298 6.241977 3.090316 1.352036 7 N 7.649804 5.378905 5.653012 4.465212 2.188366 8 N 2.552095 5.244562 7.431874 2.784454 4.357091 9 N 9.344776 12.672388 13.210567 9.039200 10.129960 10 C 7.215388 5.880052 6.218423 4.049758 2.082438 11 C 6.631137 4.071560 5.225766 3.778712 1.345561 12 C 4.111999 3.001381 5.819800 2.422203 1.446413 13 C 4.042799 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993075 5.875742 2.436859 3.846911 15 C 3.701612 3.809246 5.599702 2.949535 5.052506 16 C 1.736779 4.211311 7.169750 2.945721 4.263203 17 C 1.719412 6.317032 9.540368 5.003183 5.931290 18 C 2.541085 6.331338 8.806091 4.104946 5.332722 19 C 8.190890 11.560388 12.310116 8.009556 9.135717 20 C 3.986165 7.617637 9.514753 4.782753 6.031328 21 C 4.702629 8.695768 10.862732 6.098527 7.015213 22 C 6.074935 9.921733 11.666165 6.984920 7.919264 23 C 6.761097 10.196339 11.260769 6.791574 7.965976 24 C 6.291548 9.298323 9.966206 5.639245 7.112422 25 C 4.977207 7.980660 9.022014 4.504066 6.096165 26 C 5.266811 2.371879 3.619182 2.355671 3.026427 27 C 6.425764 3.620458 2.345400 2.647562 3.662682 28 C 7.587085 4.073153 1.343353 4.030718 4.681035 29 C 7.825938 3.614677 2.347564 4.941176 5.159387 30 C 6.909571 2.344417 3.603893 4.791504 4.726971 31 C 5.596055 1.358424 4.058273 3.678794 3.697558 32 H 7.992277 6.954089 6.883973 4.778988 3.124255 33 H 6.832330 3.481901 4.982698 4.259332 2.135149 34 H 4.152552 4.778166 5.741804 0.975147 3.181403 35 H 2.840390 2.272335 6.215565 3.353163 4.125905 36 H 2.455738 7.228306 10.618626 6.066307 6.858899 37 H 4.426718 8.696526 11.380526 6.595557 7.263693 38 H 6.773530 10.779307 12.710980 8.004492 8.764667 39 H 7.115393 9.744790 9.815253 5.826354 7.440520 40 H 4.916540 7.368547 8.018342 3.656603 5.603450 41 H 6.572209 4.508162 2.587091 2.252230 3.767844 42 H 8.857841 4.504470 2.586076 5.983498 6.127154 43 H 7.341163 2.553453 4.504704 5.757969 5.456464 44 H 4.192073 2.293612 6.120132 3.357229 2.075655 45 H 3.519889 3.815264 6.768396 2.735864 2.038677 46 H 4.202082 4.644704 5.474519 2.605863 5.162411 47 H 3.441676 4.395127 6.574608 3.930900 5.958362 48 H 4.593696 3.481192 4.884399 3.352526 5.268179 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405737 6.397995 0.000000 9 N 9.120898 11.183531 7.630402 0.000000 10 C 1.317228 1.358430 5.693021 9.864852 0.000000 11 C 2.201806 1.316914 5.647978 11.285044 2.085397 12 C 2.432742 3.601248 3.367179 10.032846 3.470694 13 C 3.305911 4.409356 2.975196 10.018130 4.293872 14 C 4.603982 5.896060 2.478615 10.050285 5.722235 15 C 5.734263 6.926679 3.180216 10.370860 6.775100 16 C 4.694254 6.421749 1.299494 8.886875 5.964195 17 C 6.013404 8.036876 2.302590 7.750880 7.326213 18 C 5.212024 7.342969 1.381418 6.859047 6.510111 19 C 8.191137 10.315353 6.490324 1.156906 9.021700 20 C 5.585340 7.821822 2.466975 5.385415 6.794234 21 C 6.483452 8.736063 3.729491 4.826090 7.647338 22 C 7.202634 9.446410 4.874348 3.504855 8.253437 23 C 7.133336 9.328634 5.087712 2.591600 8.087170 24 C 6.322708 8.473397 4.253273 3.507912 7.278913 25 C 5.496886 7.681039 2.874712 4.829508 6.591639 26 C 4.055366 4.388754 4.436090 11.362536 4.686245 27 C 4.435933 4.483461 5.202351 11.549747 4.812331 28 C 5.526303 5.073472 6.548388 12.868134 5.673298 29 C 6.217071 5.551870 7.214573 13.945309 6.355029 30 C 5.952565 5.471651 6.687909 13.800501 6.259778 31 C 4.938847 4.910891 5.360952 12.572981 5.474853 32 H 2.097375 2.149941 6.306040 9.547398 1.080732 33 H 3.230636 2.143583 6.153147 12.238688 3.144724 34 H 3.183369 4.948419 1.961197 8.168743 4.305833 35 H 5.087970 6.147966 3.317773 10.941567 6.150214 36 H 6.884271 8.930844 3.344343 7.699993 8.181696 37 H 6.847170 9.059569 4.065120 5.629829 8.038616 38 H 8.028108 10.253003 5.831571 3.483624 9.046523 39 H 6.587898 8.618354 4.893812 3.489406 7.420633 40 H 5.097161 7.171732 2.528033 5.643668 6.169119 41 H 4.220478 4.524276 4.955777 10.755281 4.599032 42 H 7.165184 6.279533 8.287541 14.949228 7.182992 43 H 6.744909 6.151172 7.440583 14.702862 7.030097 44 H 3.259606 3.965358 4.086851 10.966444 4.120350 45 H 2.507165 4.178441 2.754717 9.210422 3.736045 46 H 5.621557 6.933399 3.006153 9.654354 6.640439 47 H 6.627313 7.918418 3.469826 10.538780 7.732030 48 H 6.095225 6.952797 4.188055 11.338052 6.996798 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380480 1.552108 0.000000 14 C 4.801644 2.546742 1.563646 0.000000 15 C 5.891886 3.919459 2.561060 1.535051 0.000000 16 C 5.455921 2.975749 2.527325 1.506669 2.481831 17 C 7.229044 4.805530 4.827550 3.916472 4.667642 18 C 6.667975 4.391129 4.281425 3.673976 4.351636 19 C 10.330415 8.961158 8.939234 8.924431 9.274619 20 C 7.366217 5.365349 5.294164 4.938758 5.488078 21 C 8.345201 6.398594 6.530835 6.145093 6.774877 22 C 9.214903 7.475290 7.596898 7.342412 7.890607 23 C 9.213321 7.668124 7.634495 7.542100 7.939752 24 C 8.334172 6.830289 6.609493 6.601389 6.880608 25 C 7.367837 5.636529 5.356532 5.241277 5.570723 26 C 3.313420 2.514658 1.525440 2.537089 3.000439 27 C 3.711257 3.579587 2.535116 3.621905 3.666176 28 C 4.379443 4.715226 3.805638 4.765443 4.658597 29 C 4.705267 5.072306 4.346935 5.118573 5.099413 30 C 4.392319 4.384548 3.843940 4.416957 4.642281 31 C 3.702399 3.103890 2.557425 3.121708 3.620383 32 H 3.128339 4.456548 5.220772 6.623059 7.623286 33 H 1.080487 2.867040 3.580525 4.883181 5.917510 34 H 4.326788 2.644617 1.931328 2.507984 3.107128 35 H 4.933363 2.744573 2.164613 1.092171 2.154604 36 H 8.153300 5.766513 5.886872 4.952379 5.664543 37 H 8.588718 6.547027 6.816555 6.306910 7.048967 38 H 10.049025 8.333767 8.556341 8.272497 8.869300 39 H 8.581025 7.288520 6.952848 7.078238 7.223005 40 H 6.822663 5.152544 4.643042 4.617553 4.797679 41 H 3.979926 3.821844 2.729825 3.865832 3.819177 42 H 5.536000 6.119007 5.429691 6.169036 6.063390 43 H 5.047574 5.061102 4.689136 5.087621 5.353317 44 H 2.737440 1.090178 2.183709 2.824589 4.234392 45 H 3.301974 1.089541 2.177439 2.730615 4.176337 46 H 6.050607 4.215427 2.777055 2.167137 1.091028 47 H 6.849802 4.714548 3.512396 2.173208 1.092111 48 H 5.885030 4.246416 2.832499 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718351 3.028920 2.501466 3.717648 1.398531 22 C 5.973394 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198294 4.267479 1.434696 2.793822 24 C 5.540146 4.932868 3.762616 2.453798 2.418188 25 C 4.158404 3.753229 2.486497 3.719713 1.397670 26 C 3.869847 6.254715 5.768850 10.311370 6.779074 27 C 4.880528 7.249790 6.575018 10.562578 7.396987 28 C 6.130257 8.536179 7.923463 11.900632 8.774648 29 C 6.575741 8.987576 8.560701 12.938530 9.562229 30 C 5.867742 8.211913 7.964557 12.743800 9.100188 31 C 4.528023 6.853840 6.612100 11.496466 7.769604 32 H 6.742738 7.914477 7.011058 8.798005 7.081344 33 H 5.746396 7.658106 7.228178 11.255224 8.074431 34 H 2.474105 4.225373 3.211210 7.113454 3.810172 35 H 2.119766 4.262939 4.330782 9.802261 5.703117 36 H 3.490692 1.079139 2.203808 6.596904 2.931260 37 H 4.821510 2.743976 2.723855 4.582882 2.157279 38 H 6.860837 5.069337 4.645773 2.670527 3.401931 39 H 6.182212 5.870260 4.631731 2.672863 3.401049 40 H 3.778539 4.019623 2.684244 4.593211 2.146479 41 H 4.904319 7.156599 6.307579 9.811066 6.943506 42 H 7.639394 10.053122 9.636627 13.957818 10.632566 43 H 6.506235 8.763133 8.656879 13.628123 9.867355 44 H 3.400100 5.170494 5.022260 9.879286 6.135987 45 H 2.558892 3.943989 3.543073 8.124846 4.482531 46 H 2.770013 4.799534 4.202650 8.595179 5.103893 47 H 2.686099 4.466775 4.388921 9.434107 5.580488 48 H 3.436651 5.700039 5.408255 10.257275 6.537454 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042197 9.084497 9.045274 7.945160 6.735457 27 C 8.719933 9.630799 9.394165 8.181367 7.095177 28 C 10.100122 11.012921 10.754771 9.521495 8.457553 29 C 10.849757 11.861604 11.730231 10.552599 9.408153 30 C 10.321277 11.431536 11.461745 10.378818 9.147422 31 C 8.966269 10.098750 10.187338 9.154924 7.893491 32 H 7.840273 8.276721 8.007379 7.256815 6.763167 33 H 9.082919 10.036278 10.088837 9.190127 8.144386 34 H 5.130288 6.017333 5.859935 4.746421 3.564676 35 H 6.797621 8.066599 8.396717 7.543977 6.170921 36 H 2.929306 4.245970 5.259988 5.268299 4.272715 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285350 9.081950 8.713653 7.448271 6.462974 42 H 11.926873 12.928192 12.768830 11.570976 10.447660 43 H 11.040684 12.203097 12.317360 11.281471 10.017617 44 H 7.090748 8.244608 8.557829 7.787024 6.556640 45 H 5.413419 6.511701 6.812638 6.099630 4.913829 46 H 6.457850 7.445124 7.323687 6.167813 4.937679 47 H 6.776724 7.932034 8.084718 7.119856 5.808020 48 H 7.837838 8.941701 8.944281 7.835639 6.553123 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660996 5.655564 6.493321 7.263105 7.268269 33 H 3.139856 3.619025 4.026039 4.049325 3.616198 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758640 4.033987 4.985821 5.040574 4.088540 36 H 7.308531 8.324965 9.605880 10.026607 9.206689 37 H 8.337291 9.154999 10.520307 11.155512 10.503038 38 H 10.059578 10.651283 12.034958 12.853455 12.377002 39 H 8.172545 8.225630 9.514299 10.638467 10.605579 40 H 5.921333 6.165158 7.505916 8.506520 8.338103 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726113 3.969142 4.899067 4.952527 4.021210 45 H 3.460109 4.490122 5.708640 6.124915 5.416830 46 H 3.319197 3.651097 4.734072 5.440767 5.224086 47 H 4.011040 4.727886 5.640800 5.965560 5.414585 48 H 2.674018 3.196311 3.933214 4.245558 3.861641 31 32 33 34 35 31 C 0.000000 32 H 6.516416 0.000000 33 H 3.128584 4.158445 0.000000 34 H 4.437025 4.934834 4.911481 0.000000 35 H 2.822063 7.124882 4.814860 3.506072 0.000000 36 H 7.851681 8.718816 8.589425 5.264569 5.207349 37 H 9.126919 8.298005 9.263254 5.657335 6.806059 38 H 11.029189 9.025722 10.875283 7.038953 8.934045 39 H 9.456484 7.310643 9.459404 5.028722 8.083663 40 H 7.142030 6.411353 7.557663 2.781557 5.630644 41 H 3.363022 5.301013 4.159802 3.175947 4.518456 42 H 3.383933 8.049234 4.813669 6.931872 6.047477 43 H 2.131760 8.058629 4.140129 6.556103 4.556141 44 H 2.785532 5.155753 2.705632 3.635897 2.578563 45 H 4.092603 4.583710 3.796960 2.550775 3.021583 46 H 4.245158 7.382239 6.227229 2.679921 3.059485 47 H 4.435594 8.574523 6.848997 3.916092 2.519366 48 H 3.077749 7.890661 5.746814 3.777906 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318214 0.000000 38 H 4.710398 2.458443 0.000000 39 H 6.280026 4.949500 4.293819 0.000000 40 H 4.740670 4.289742 4.949693 2.472887 0.000000 41 H 8.232530 8.831831 10.124643 7.389841 5.487358 42 H 11.088052 12.237930 13.925116 11.616258 9.525938 43 H 9.708408 11.138169 13.116478 11.561498 9.251080 44 H 6.066353 7.098752 9.049578 8.302130 6.116778 45 H 4.852526 5.510569 7.327821 6.672155 4.604517 46 H 5.807940 6.890401 8.470676 6.393408 4.055686 47 H 5.354478 6.961451 8.862522 7.537784 5.147894 48 H 6.693419 8.112304 9.930218 8.103197 5.716271 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458658 5.951096 4.496240 0.000000 45 H 4.572987 7.182439 6.060074 1.771719 0.000000 46 H 3.492026 6.395891 6.057929 4.764047 4.401446 47 H 4.896174 6.880267 5.993624 4.925804 4.822359 48 H 3.557678 5.141865 4.557516 4.424709 4.739387 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308879 0.0724179 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5215538085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000021 -0.000010 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1285 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1104 312. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000024 -0.000000474 -0.000000534 2 9 0.000000075 -0.000000124 -0.000000134 3 9 0.000000655 0.000000854 0.000000430 4 8 0.000000123 0.000000278 0.000000013 5 7 -0.000000271 0.000000320 0.000000156 6 7 -0.000000133 -0.000000187 0.000000557 7 7 -0.000000917 0.000000392 0.000000720 8 7 0.000000092 -0.000000417 -0.000000187 9 7 -0.000000446 -0.000000252 0.000000088 10 6 -0.000000599 0.000000480 0.000000807 11 6 -0.000000032 0.000000649 0.000000443 12 6 -0.000000435 -0.000000113 0.000000187 13 6 0.000000264 0.000000017 -0.000000025 14 6 0.000000153 -0.000000301 -0.000000265 15 6 0.000000621 -0.000000027 -0.000000428 16 6 -0.000000178 -0.000000143 -0.000000382 17 6 -0.000000178 -0.000000568 -0.000000491 18 6 -0.000000143 -0.000000388 -0.000000309 19 6 -0.000000153 -0.000000158 0.000000132 20 6 -0.000000149 -0.000000334 -0.000000215 21 6 -0.000000376 -0.000000408 -0.000000369 22 6 -0.000000478 -0.000000427 -0.000000158 23 6 -0.000000373 -0.000000262 -0.000000109 24 6 -0.000000079 -0.000000120 -0.000000114 25 6 -0.000000127 -0.000000144 -0.000000086 26 6 0.000000202 0.000000274 0.000000077 27 6 0.000000438 0.000000496 0.000000165 28 6 0.000000644 0.000000600 0.000000204 29 6 0.000000478 0.000000532 0.000000248 30 6 0.000000378 0.000000284 0.000000041 31 6 0.000000214 0.000000192 -0.000000004 32 1 -0.000000574 0.000000439 0.000000891 33 1 -0.000000267 0.000000194 0.000000616 34 1 0.000000070 0.000000058 0.000000130 35 1 0.000000150 -0.000000252 -0.000000352 36 1 -0.000000304 -0.000000795 -0.000000604 37 1 -0.000000502 -0.000000653 -0.000000385 38 1 -0.000000573 -0.000000596 -0.000000203 39 1 0.000000012 0.000000028 0.000000086 40 1 0.000000093 -0.000000024 -0.000000089 41 1 0.000000452 0.000000526 0.000000273 42 1 0.000000639 0.000000633 0.000000239 43 1 0.000000351 0.000000195 -0.000000009 44 1 -0.000000264 -0.000000098 0.000000079 45 1 -0.000000290 -0.000000134 0.000000146 46 1 0.000000536 0.000000069 -0.000000334 47 1 0.000000548 -0.000000179 -0.000000585 48 1 0.000000630 0.000000071 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000917 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000589 RMS 0.000000124 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 116 DE= -9.09D-12 DEPred=-1.45D-11 R= 6.26D-01 Trust test= 6.26D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00171 0.00277 0.00345 0.00476 0.00790 Eigenvalues --- 0.01018 0.01240 0.01452 0.01641 0.01698 Eigenvalues --- 0.01829 0.01951 0.02017 0.02113 0.02125 Eigenvalues --- 0.02177 0.02183 0.02212 0.02219 0.02233 Eigenvalues --- 0.02239 0.02247 0.02253 0.02264 0.02277 Eigenvalues --- 0.02287 0.02303 0.02305 0.02321 0.02363 Eigenvalues --- 0.02517 0.02625 0.02827 0.03320 0.03576 Eigenvalues --- 0.04329 0.04533 0.05033 0.05348 0.05488 Eigenvalues --- 0.05622 0.05769 0.06009 0.06290 0.06500 Eigenvalues --- 0.07355 0.08257 0.09128 0.09562 0.12803 Eigenvalues --- 0.15142 0.15780 0.15915 0.15983 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16021 Eigenvalues --- 0.16033 0.16080 0.16275 0.17078 0.17696 Eigenvalues --- 0.19089 0.19781 0.21488 0.22038 0.22293 Eigenvalues --- 0.22609 0.23011 0.23094 0.23616 0.23670 Eigenvalues --- 0.24146 0.24671 0.24919 0.24993 0.25079 Eigenvalues --- 0.25227 0.25522 0.25894 0.25981 0.27026 Eigenvalues --- 0.27624 0.28946 0.29557 0.30564 0.31102 Eigenvalues --- 0.32818 0.34275 0.34478 0.34532 0.34612 Eigenvalues --- 0.34739 0.35034 0.35063 0.35242 0.35480 Eigenvalues --- 0.35532 0.35568 0.35593 0.35612 0.35668 Eigenvalues --- 0.35848 0.35976 0.36105 0.36641 0.38068 Eigenvalues --- 0.39303 0.40244 0.40729 0.42616 0.42837 Eigenvalues --- 0.43416 0.44247 0.45253 0.46107 0.47015 Eigenvalues --- 0.47195 0.47304 0.47728 0.47852 0.48085 Eigenvalues --- 0.48397 0.48807 0.50438 0.52147 0.52527 Eigenvalues --- 0.53192 0.53979 0.55630 0.59839 0.63504 Eigenvalues --- 0.65519 1.23838 1.32307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-3.47627899D-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: 0.23905 0.76095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 0.00000 1.84276 R7 2.55498 0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 -0.00000 0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.766885D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972944 7.928209 6.664836 2 9 0 -2.016162 10.804511 2.820270 3 9 0 2.344734 9.414238 -0.075978 4 8 0 1.087825 8.427468 4.442850 5 7 0 1.127864 11.183918 5.098873 6 7 0 2.113231 10.903748 5.981232 7 7 0 2.743705 12.571479 4.596202 8 7 0 -0.486053 7.382798 6.488524 9 7 0 3.760037 4.253314 12.002151 10 6 0 3.054926 11.759022 5.639461 11 6 0 1.526707 12.177242 4.283541 12 6 0 -0.105713 10.428690 5.104396 13 6 0 -0.056825 9.192874 4.166628 14 6 0 -1.345885 8.330521 4.365780 15 6 0 -1.351015 7.105468 3.440794 16 6 0 -1.469451 7.876119 5.796969 17 6 0 -2.189795 7.236968 8.030574 18 6 0 -0.870081 7.019977 7.764925 19 6 0 2.981400 4.724903 11.288178 20 6 0 0.124260 6.439271 8.684712 21 6 0 -0.111578 6.383547 10.062088 22 6 0 0.818885 5.820940 10.917632 23 6 0 2.013441 5.307989 10.404198 24 6 0 2.263994 5.367317 9.031243 25 6 0 1.324885 5.929106 8.183002 26 6 0 0.055932 9.654895 2.717218 27 6 0 1.166444 9.314380 1.949500 28 6 0 1.262914 9.758384 0.642232 29 6 0 0.289382 10.541636 0.048762 30 6 0 -0.823598 10.889373 0.803619 31 6 0 -0.916904 10.443659 2.108418 32 1 0 3.998566 11.804290 6.164320 33 1 0 0.904303 12.576077 3.495509 34 1 0 0.953506 8.014719 5.316067 35 1 0 -2.208347 8.957928 4.130497 36 1 0 -2.739658 7.013070 8.931718 37 1 0 -1.023493 6.799314 10.475489 38 1 0 0.630549 5.783547 11.984232 39 1 0 3.191717 4.971152 8.635005 40 1 0 1.514454 5.971041 7.117711 41 1 0 1.950169 8.707156 2.381133 42 1 0 0.405460 10.868382 -0.977350 43 1 0 -1.620078 11.499984 0.395490 44 1 0 -0.926498 11.086839 4.818666 45 1 0 -0.258431 10.105045 6.133487 46 1 0 -0.459435 6.501161 3.614692 47 1 0 -2.233423 6.489519 3.626986 48 1 0 -1.363285 7.411821 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895839 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655784 4.232946 4.793052 0.000000 5 N 5.465209 3.901395 5.602823 2.833723 0.000000 6 N 5.932144 5.201291 6.241958 3.090315 1.352036 7 N 7.649790 5.378889 5.653019 4.465230 2.188366 8 N 2.552095 5.244563 7.431877 2.784458 4.357105 9 N 9.344775 12.672396 13.210581 9.039211 10.129998 10 C 7.215382 5.880040 6.218411 4.049768 2.082438 11 C 6.631117 4.071545 5.225779 3.778730 1.345561 12 C 4.111982 3.001381 5.819801 2.422203 1.446413 13 C 4.042793 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875741 2.436859 3.846912 15 C 3.701622 3.809250 5.599703 2.949532 5.052506 16 C 1.736779 4.211308 7.169751 2.945722 4.263205 17 C 1.719412 6.317023 9.540369 5.003183 5.931285 18 C 2.541085 6.331335 8.806093 4.104949 5.332731 19 C 8.190889 11.560395 12.310128 8.009565 9.135752 20 C 3.986164 7.617638 9.514758 4.782758 6.031346 21 C 4.702628 8.695763 10.862732 6.098526 7.015218 22 C 6.074934 9.921731 11.666168 6.984921 7.919277 23 C 6.761096 10.196344 11.260779 6.791583 7.966007 24 C 6.291547 9.298334 9.966222 5.639260 7.112466 25 C 4.977206 7.980669 9.022029 4.504082 6.096205 26 C 5.266805 2.371879 3.619182 2.355671 3.026422 27 C 6.425761 3.620458 2.345400 2.647563 3.662679 28 C 7.587081 4.073153 1.343353 4.030718 4.681030 29 C 7.825932 3.614677 2.347564 4.941176 5.159380 30 C 6.909562 2.344417 3.603893 4.791504 4.726962 31 C 5.596046 1.358424 4.058273 3.678794 3.697550 32 H 7.992276 6.954077 6.883954 4.778996 3.124255 33 H 6.832302 3.481883 4.982729 4.259353 2.135149 34 H 4.152551 4.778166 5.741805 0.975147 3.181415 35 H 2.840388 2.272333 6.215562 3.353163 4.125904 36 H 2.455739 7.228296 10.618627 6.066307 6.858891 37 H 4.426718 8.696515 11.380520 6.595550 7.263682 38 H 6.773530 10.779302 12.710980 8.004490 8.764673 39 H 7.115392 9.744805 9.815275 5.826376 7.440577 40 H 4.916538 7.368560 8.018363 3.656628 5.603503 41 H 6.572208 4.508162 2.587091 2.252230 3.767844 42 H 8.857835 4.504470 2.586076 5.983498 6.127146 43 H 7.341153 2.553453 4.504704 5.757969 5.456454 44 H 4.192043 2.293614 6.120139 3.357229 2.075655 45 H 3.519876 3.815270 6.768394 2.735859 2.038678 46 H 4.202091 4.644709 5.474526 2.605862 5.162414 47 H 3.441693 4.395128 6.574607 3.930899 5.958363 48 H 4.593705 3.481198 4.884395 3.352520 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405759 6.398017 0.000000 9 N 9.120949 11.183599 7.630403 0.000000 10 C 1.317228 1.358431 5.693046 9.864921 0.000000 11 C 2.201806 1.316914 5.647994 11.285094 2.085397 12 C 2.432743 3.601248 3.367184 10.032863 3.470694 13 C 3.305908 4.409362 2.975199 10.018140 4.293874 14 C 4.603984 5.896064 2.478615 10.050285 5.722239 15 C 5.734262 6.926686 3.180209 10.370848 6.775103 16 C 4.694263 6.421754 1.299494 8.886875 5.964204 17 C 6.013411 8.036874 2.302590 7.750879 7.326219 18 C 5.212043 7.342984 1.381418 6.859046 6.510132 19 C 8.191185 10.315415 6.490325 1.156906 9.021765 20 C 5.585370 7.821852 2.466975 5.385415 6.794270 21 C 6.483470 8.736077 3.729490 4.826090 7.647360 22 C 7.202660 9.446437 4.874348 3.504855 8.253471 23 C 7.133380 9.328687 5.087712 2.591600 8.087227 24 C 6.322766 8.473468 4.253274 3.507912 7.278987 25 C 5.496940 7.681100 2.874713 4.829508 6.591704 26 C 4.055355 4.388754 4.436093 11.362547 4.686237 27 C 4.435918 4.483467 5.202355 11.549759 4.812323 28 C 5.526285 5.073473 6.548391 12.868147 5.673285 29 C 6.217054 5.551862 7.214575 13.945321 6.355012 30 C 5.952550 5.471638 6.687910 13.800512 6.259761 31 C 4.938835 4.910880 5.360954 12.572991 5.474840 32 H 2.097375 2.149941 6.306068 9.547482 1.080732 33 H 3.230636 2.143583 6.153159 12.238732 3.144724 34 H 3.183379 4.948442 1.961201 8.168752 4.305852 35 H 5.087974 6.147963 3.317774 10.941570 6.150215 36 H 6.884277 8.930838 3.344343 7.699990 8.181700 37 H 6.847172 9.059563 4.065118 5.629830 8.038617 38 H 8.028126 10.253020 5.831570 3.483623 9.046547 39 H 6.587969 8.618446 4.893813 3.489406 7.420726 40 H 5.097227 7.171809 2.528035 5.643668 6.169198 41 H 4.220465 4.524292 4.955781 10.755294 4.599030 42 H 7.165166 6.279523 8.287542 14.949240 7.182973 43 H 6.744895 6.151153 7.440584 14.702873 7.030078 44 H 3.259607 3.965355 4.086849 10.966455 4.120349 45 H 2.507168 4.178440 2.754721 9.210432 3.736046 46 H 5.621557 6.933414 3.006144 9.654338 6.640446 47 H 6.627315 7.918423 3.469820 10.538765 7.732035 48 H 6.095218 6.952799 4.188048 11.338039 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380487 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891892 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975745 2.527324 1.506669 2.481832 17 C 7.229035 4.805519 4.827547 3.916472 4.667646 18 C 6.667983 4.391127 4.281426 3.673976 4.351633 19 C 10.330461 8.961173 8.939243 8.924431 9.274608 20 C 7.366238 5.365353 5.294167 4.938757 5.488072 21 C 8.345207 6.398588 6.530832 6.145091 6.774873 22 C 9.214919 7.475290 7.596899 7.342410 7.890602 23 C 9.213359 7.668136 7.634502 7.542100 7.939742 24 C 8.334227 6.830311 6.609506 6.601390 6.880595 25 C 7.367885 5.636550 5.356545 5.241278 5.570710 26 C 3.313424 2.514659 1.525440 2.537089 3.000440 27 C 3.711269 3.579587 2.535115 3.621904 3.666177 28 C 4.379451 4.715227 3.805638 4.765443 4.658598 29 C 4.705266 5.072306 4.346934 5.118572 5.099415 30 C 4.392311 4.384549 3.843940 4.416956 4.642284 31 C 3.702392 3.103890 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220772 6.623064 7.623289 33 H 1.080487 2.867040 3.580534 4.883181 5.917517 34 H 4.326808 2.644619 1.931329 2.507983 3.107121 35 H 4.933359 2.744575 2.164613 1.092171 2.154604 36 H 8.153287 5.766500 5.886868 4.952380 5.664549 37 H 8.588704 6.547009 6.816546 6.306906 7.048967 38 H 10.049033 8.333761 8.556338 8.272495 8.869295 39 H 8.581097 7.288551 6.952867 7.078240 7.222988 40 H 6.822727 5.152574 4.643062 4.617555 4.797662 41 H 3.979946 3.821844 2.729825 3.865832 3.819176 42 H 5.535999 6.119008 5.429691 6.169035 6.063392 43 H 5.047561 5.061103 4.689136 5.087620 5.353321 44 H 2.737436 1.090178 2.183709 2.824585 4.234390 45 H 3.301972 1.089541 2.177438 2.730619 4.176338 46 H 6.050621 4.215427 2.777057 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885033 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718350 3.028921 2.501466 3.717648 1.398531 22 C 5.973394 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540147 4.932866 3.762616 2.453798 2.418188 25 C 4.158404 3.753227 2.486497 3.719713 1.397670 26 C 3.869846 6.254712 5.768851 10.311380 6.779078 27 C 4.880528 7.249789 6.575020 10.562589 7.396992 28 C 6.130257 8.536178 7.923465 11.900643 8.774653 29 C 6.575740 8.987573 8.560701 12.938540 9.562233 30 C 5.867740 8.211908 7.964556 12.743809 9.100190 31 C 4.528021 6.853834 6.612099 11.496474 7.769606 32 H 6.742750 7.914490 7.011085 8.798083 7.081387 33 H 5.746392 7.658090 7.228180 11.255263 8.074445 34 H 2.474105 4.225374 3.211213 7.113463 3.810178 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821507 2.743977 2.723855 4.582882 2.157278 38 H 6.860836 5.069337 4.645773 2.670527 3.401931 39 H 6.182214 5.870258 4.631731 2.672863 3.401049 40 H 3.778540 4.019620 2.684243 4.593211 2.146479 41 H 4.904321 7.156601 6.307583 9.811077 6.943512 42 H 7.639393 10.053119 9.636627 13.957829 10.632570 43 H 6.506233 8.763127 8.656877 13.628132 9.867357 44 H 3.400088 5.170471 5.022249 9.879295 6.135983 45 H 2.558892 3.943979 3.543070 8.124855 4.482532 46 H 2.770013 4.799538 4.202645 8.595163 5.103884 47 H 2.686101 4.466784 4.388920 9.434093 5.580482 48 H 3.436651 5.700044 5.408252 10.257263 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042195 9.084498 9.045281 7.945174 6.735470 27 C 8.719932 9.630801 9.394174 8.181382 7.095191 28 C 10.100121 11.012923 10.754781 9.521510 8.457567 29 C 10.849754 11.861605 11.730239 10.552613 9.408165 30 C 10.321274 11.431536 11.461753 10.378831 9.147433 31 C 8.966265 10.098749 10.187345 9.154936 7.893502 32 H 7.840302 8.276764 8.007448 7.256901 6.763241 33 H 9.082918 10.036288 10.088869 9.190176 8.144428 34 H 5.130287 6.017335 5.859943 4.746436 3.564691 35 H 6.797621 8.066600 8.396719 7.543980 6.170923 36 H 2.929307 4.245970 5.259986 5.268295 4.272711 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285351 9.081953 8.713663 7.448287 6.462990 42 H 11.926871 12.928194 12.768838 11.570990 10.447672 43 H 11.040680 12.203096 12.317366 11.281483 10.017626 44 H 7.090735 8.244600 8.557834 7.787039 6.556653 45 H 5.413411 6.511698 6.812645 6.099646 4.913845 46 H 6.457844 7.445115 7.323672 6.167795 4.937662 47 H 6.776724 7.932030 8.084706 7.119838 5.808003 48 H 7.837834 8.941695 8.944270 7.835626 6.553110 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660987 5.655552 6.493303 7.263083 7.268249 33 H 3.139868 3.619051 4.026063 4.049338 3.616197 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758638 4.033984 4.985818 5.040570 4.088536 36 H 7.308528 8.324964 9.605879 10.026603 9.206682 37 H 8.337282 9.154992 10.520299 11.155503 10.503028 38 H 10.059576 10.651282 12.034956 12.853453 12.376999 39 H 8.172564 8.225652 9.514321 10.638488 10.605598 40 H 5.921352 6.165179 7.505936 8.506538 8.338119 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969148 4.899074 4.952534 4.021217 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319202 3.651103 4.734080 5.440774 5.224093 47 H 4.011040 4.727886 5.640800 5.965559 5.414585 48 H 2.674017 3.196308 3.933213 4.245559 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516402 0.000000 33 H 3.128581 4.158446 0.000000 34 H 4.437025 4.934853 4.911501 0.000000 35 H 2.822060 7.124885 4.814852 3.506071 0.000000 36 H 7.851674 8.718827 8.589404 5.264570 5.207349 37 H 9.126909 8.298014 9.263234 5.657329 6.806057 38 H 11.029186 9.025755 10.875284 7.038952 8.934046 39 H 9.456502 7.310750 9.459469 5.028741 8.083667 40 H 7.142046 6.411440 7.557720 2.781583 5.630647 41 H 3.363022 5.301006 4.159833 3.175948 4.518453 42 H 3.383933 8.049210 4.813682 6.931872 6.047473 43 H 2.131760 8.058608 4.140120 6.556103 4.556137 44 H 2.785537 5.155752 2.705625 3.635897 2.578560 45 H 4.092606 4.583711 3.796956 2.550771 3.021592 46 H 4.245165 7.382246 6.227245 2.679913 3.059485 47 H 4.435594 8.574529 6.849000 3.916088 2.519364 48 H 3.077752 7.890656 5.746822 3.777898 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318219 0.000000 38 H 4.710399 2.458444 0.000000 39 H 6.280022 4.949500 4.293819 0.000000 40 H 4.740666 4.289742 4.949694 2.472887 0.000000 41 H 8.232531 8.831825 10.124643 7.389864 5.487381 42 H 11.088048 12.237922 13.925114 11.616278 9.525956 43 H 9.708400 11.138159 13.116475 11.561515 9.251095 44 H 6.066327 7.098726 9.049565 8.302154 6.116800 45 H 4.852513 5.510549 7.327813 6.672179 4.604542 46 H 5.807945 6.890398 8.470668 6.393386 4.055663 47 H 5.354489 6.961457 8.862521 7.537761 5.147869 48 H 6.693425 8.112303 9.930213 8.103180 5.716255 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951104 4.496246 0.000000 45 H 4.572983 7.182440 6.060078 1.771719 0.000000 46 H 3.492031 6.395898 6.057936 4.764046 4.401444 47 H 4.896174 6.880266 5.993624 4.925800 4.822362 48 H 3.557672 5.141866 4.557521 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208644175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000009 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 920. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 920. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3105 1621. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000138 -0.000000600 -0.000000541 2 9 0.000000053 -0.000000078 -0.000000127 3 9 0.000000706 0.000000829 0.000000383 4 8 0.000000184 0.000000171 0.000000119 5 7 -0.000000324 0.000000086 0.000000405 6 7 -0.000000492 0.000000274 0.000000544 7 7 -0.000000356 0.000000423 0.000000780 8 7 -0.000000011 -0.000000163 -0.000000267 9 7 -0.000000432 -0.000000110 0.000000041 10 6 -0.000000536 0.000000355 0.000000639 11 6 -0.000000387 0.000000238 0.000000602 12 6 -0.000000142 -0.000000003 0.000000150 13 6 0.000000059 0.000000112 0.000000023 14 6 0.000000253 -0.000000100 -0.000000257 15 6 0.000000494 -0.000000050 -0.000000387 16 6 0.000000072 -0.000000346 -0.000000283 17 6 -0.000000224 -0.000000624 -0.000000527 18 6 -0.000000126 -0.000000400 -0.000000364 19 6 -0.000000194 -0.000000283 0.000000154 20 6 -0.000000191 -0.000000347 -0.000000228 21 6 -0.000000387 -0.000000546 -0.000000284 22 6 -0.000000530 -0.000000443 -0.000000205 23 6 -0.000000323 -0.000000231 -0.000000085 24 6 -0.000000090 -0.000000037 -0.000000096 25 6 -0.000000023 -0.000000114 -0.000000124 26 6 0.000000275 0.000000222 0.000000071 27 6 0.000000435 0.000000443 0.000000194 28 6 0.000000530 0.000000622 0.000000281 29 6 0.000000546 0.000000526 0.000000174 30 6 0.000000377 0.000000299 0.000000064 31 6 0.000000242 0.000000177 -0.000000013 32 1 -0.000000583 0.000000455 0.000000874 33 1 -0.000000292 0.000000304 0.000000434 34 1 0.000000113 0.000000101 0.000000035 35 1 0.000000120 -0.000000228 -0.000000343 36 1 -0.000000312 -0.000000795 -0.000000622 37 1 -0.000000521 -0.000000722 -0.000000370 38 1 -0.000000599 -0.000000630 -0.000000209 39 1 0.000000066 0.000000108 0.000000084 40 1 0.000000130 0.000000016 -0.000000062 41 1 0.000000430 0.000000538 0.000000265 42 1 0.000000637 0.000000647 0.000000249 43 1 0.000000332 0.000000230 0.000000004 44 1 -0.000000267 -0.000000111 0.000000058 45 1 -0.000000341 -0.000000150 0.000000064 46 1 0.000000571 0.000000074 -0.000000323 47 1 0.000000571 -0.000000187 -0.000000591 48 1 0.000000630 0.000000049 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000874 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000048 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 117 DE= 1.82D-12 DEPred=-5.77D-11 R=-3.15D-02 Trust test=-3.15D-02 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00171 0.00277 0.00345 0.00476 0.00790 Eigenvalues --- 0.01018 0.01240 0.01452 0.01641 0.01698 Eigenvalues --- 0.01829 0.01951 0.02017 0.02113 0.02125 Eigenvalues --- 0.02177 0.02183 0.02212 0.02219 0.02233 Eigenvalues --- 0.02239 0.02247 0.02253 0.02264 0.02277 Eigenvalues --- 0.02287 0.02303 0.02305 0.02321 0.02363 Eigenvalues --- 0.02517 0.02625 0.02827 0.03320 0.03576 Eigenvalues --- 0.04329 0.04533 0.05033 0.05348 0.05488 Eigenvalues --- 0.05622 0.05769 0.06009 0.06290 0.06500 Eigenvalues --- 0.07355 0.08257 0.09128 0.09562 0.12803 Eigenvalues --- 0.15142 0.15780 0.15915 0.15983 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16021 Eigenvalues --- 0.16033 0.16080 0.16275 0.17078 0.17696 Eigenvalues --- 0.19089 0.19781 0.21488 0.22038 0.22293 Eigenvalues --- 0.22609 0.23011 0.23094 0.23616 0.23670 Eigenvalues --- 0.24146 0.24671 0.24919 0.24993 0.25079 Eigenvalues --- 0.25227 0.25522 0.25894 0.25981 0.27026 Eigenvalues --- 0.27624 0.28946 0.29557 0.30564 0.31102 Eigenvalues --- 0.32818 0.34275 0.34478 0.34532 0.34612 Eigenvalues --- 0.34739 0.35034 0.35063 0.35242 0.35480 Eigenvalues --- 0.35532 0.35568 0.35593 0.35612 0.35668 Eigenvalues --- 0.35848 0.35976 0.36105 0.36641 0.38068 Eigenvalues --- 0.39303 0.40244 0.40729 0.42616 0.42837 Eigenvalues --- 0.43416 0.44247 0.45253 0.46107 0.47015 Eigenvalues --- 0.47195 0.47304 0.47728 0.47852 0.48085 Eigenvalues --- 0.48397 0.48807 0.50438 0.52147 0.52527 Eigenvalues --- 0.53192 0.53979 0.55630 0.59839 0.63504 Eigenvalues --- 0.65519 1.23838 1.32307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-4.82633268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77007 0.22993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00042 D98 -3.13546 -0.00000 -0.00000 0.00000 0.00000 -3.13546 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 0.00000 0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 0.00000 -0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 -0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 0.00000 -0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 -0.00000 -0.00000 -0.00000 -3.13786 D108 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D109 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 -0.00000 0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 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 0.000012 0.000004 NO Predicted change in Energy=-8.158500D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972943 7.928219 6.664842 2 9 0 -2.016160 10.804511 2.820270 3 9 0 2.344734 9.414230 -0.075977 4 8 0 1.087826 8.427469 4.442854 5 7 0 1.127864 11.183924 5.098868 6 7 0 2.113235 10.903759 5.981225 7 7 0 2.743702 12.571483 4.596184 8 7 0 -0.486054 7.382800 6.488527 9 7 0 3.760034 4.253300 12.002147 10 6 0 3.054928 11.759032 5.639446 11 6 0 1.526704 12.177243 4.283530 12 6 0 -0.105711 10.428693 5.104397 13 6 0 -0.056824 9.192876 4.166631 14 6 0 -1.345885 8.330524 4.365784 15 6 0 -1.351015 7.105470 3.440800 16 6 0 -1.469451 7.876124 5.796973 17 6 0 -2.189795 7.236975 8.030578 18 6 0 -0.870082 7.019980 7.764928 19 6 0 2.981397 4.724893 11.288176 20 6 0 0.124258 6.439271 8.684714 21 6 0 -0.111588 6.383525 10.062088 22 6 0 0.818875 5.820916 10.917630 23 6 0 2.013439 5.307982 10.404198 24 6 0 2.264000 5.367330 9.031244 25 6 0 1.324892 5.929123 8.183005 26 6 0 0.055934 9.654895 2.717220 27 6 0 1.166446 9.314377 1.949502 28 6 0 1.262915 9.758378 0.642233 29 6 0 0.289384 10.541631 0.048763 30 6 0 -0.823595 10.889370 0.803619 31 6 0 -0.916901 10.443658 2.108419 32 1 0 3.998570 11.804303 6.164300 33 1 0 0.904297 12.576074 3.495498 34 1 0 0.953507 8.014719 5.316070 35 1 0 -2.208346 8.957932 4.130500 36 1 0 -2.739658 7.013080 8.931723 37 1 0 -1.023510 6.799278 10.475489 38 1 0 0.630532 5.783506 11.984228 39 1 0 3.191729 4.971180 8.635007 40 1 0 1.514467 5.971072 7.117716 41 1 0 1.950171 8.707154 2.381136 42 1 0 0.405461 10.868375 -0.977350 43 1 0 -1.620075 11.499981 0.395490 44 1 0 -0.926498 11.086839 4.818668 45 1 0 -0.258426 10.105050 6.133489 46 1 0 -0.459435 6.501164 3.614699 47 1 0 -2.233423 6.489520 3.626994 48 1 0 -1.363287 7.411820 2.393487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895837 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655784 4.232946 4.793052 0.000000 5 N 5.465209 3.901390 5.602822 2.833725 0.000000 6 N 5.932148 5.201287 6.241954 3.090317 1.352036 7 N 7.649790 5.378879 5.653009 4.465231 2.188366 8 N 2.552095 5.244562 7.431876 2.784459 4.357111 9 N 9.344777 12.672397 13.210578 9.039209 10.130011 10 C 7.215386 5.880033 6.218402 4.049769 2.082438 11 C 6.631114 4.071536 5.225774 3.778730 1.345561 12 C 4.111980 3.001381 5.819802 2.422203 1.446413 13 C 4.042792 2.872116 4.880185 1.404411 2.497363 14 C 2.845143 2.993074 5.875741 2.436860 3.846912 15 C 3.701623 3.809249 5.599702 2.949533 5.052506 16 C 1.736779 4.211306 7.169751 2.945723 4.263207 17 C 1.719411 6.317022 9.540369 5.003183 5.931289 18 C 2.541085 6.331335 8.806093 4.104949 5.332738 19 C 8.190890 11.560396 12.310126 8.009564 9.135764 20 C 3.986165 7.617638 9.514757 4.782758 6.031355 21 C 4.702628 8.695771 10.862737 6.098532 7.015241 22 C 6.074934 9.921738 11.666171 6.984925 7.919300 23 C 6.761097 10.196345 11.260777 6.791581 7.966019 24 C 6.291549 9.298327 9.966213 5.639252 7.112464 25 C 4.977207 7.980662 9.022020 4.504072 6.096200 26 C 5.266804 2.371879 3.619181 2.355671 3.026419 27 C 6.425761 3.620458 2.345400 2.647563 3.662677 28 C 7.587081 4.073153 1.343353 4.030719 4.681027 29 C 7.825932 3.614677 2.347564 4.941177 5.159375 30 C 6.909561 2.344417 3.603893 4.791504 4.726956 31 C 5.596046 1.358424 4.058272 3.678795 3.697545 32 H 7.992281 6.954070 6.883944 4.778997 3.124255 33 H 6.832297 3.481872 4.982725 4.259353 2.135149 34 H 4.152551 4.778167 5.741805 0.975147 3.181420 35 H 2.840389 2.272331 6.215561 3.353163 4.125902 36 H 2.455738 7.228295 10.618626 6.066307 6.858895 37 H 4.426718 8.696529 11.380531 6.595561 7.263717 38 H 6.773529 10.779313 12.710987 8.004498 8.764703 39 H 7.115393 9.744794 9.815261 5.826362 7.440565 40 H 4.916540 7.368547 8.018347 3.656609 5.603483 41 H 6.572209 4.508162 2.587092 2.252231 3.767844 42 H 8.857834 4.504470 2.586076 5.983498 6.127141 43 H 7.341151 2.553453 4.504704 5.757969 5.456448 44 H 4.192038 2.293613 6.120142 3.357229 2.075655 45 H 3.519877 3.815271 6.768394 2.735858 2.038678 46 H 4.202093 4.644707 5.474524 2.605861 5.162414 47 H 3.441695 4.395128 6.574607 3.930899 5.958363 48 H 4.593706 3.481198 4.884395 3.352522 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405770 6.398024 0.000000 9 N 9.120968 11.183621 7.630403 0.000000 10 C 1.317228 1.358431 5.693056 9.864946 0.000000 11 C 2.201807 1.316914 5.647999 11.285110 2.085396 12 C 2.432743 3.601247 3.367186 10.032868 3.470694 13 C 3.305908 4.409359 2.975200 10.018140 4.293872 14 C 4.603987 5.896061 2.478614 10.050284 5.722240 15 C 5.734265 6.926682 3.180207 10.370843 6.775103 16 C 4.694269 6.421756 1.299494 8.886875 5.964209 17 C 6.013420 8.036880 2.302590 7.750880 7.326229 18 C 5.212055 7.342994 1.381418 6.859047 6.510145 19 C 8.191203 10.315436 6.490325 1.156906 9.021788 20 C 5.585386 7.821866 2.466975 5.385415 6.794287 21 C 6.483501 8.736109 3.729492 4.826090 7.647395 22 C 7.202691 9.446470 4.874349 3.504856 8.253507 23 C 7.133398 9.328706 5.087712 2.591600 8.087249 24 C 6.322767 8.473470 4.253272 3.507912 7.278991 25 C 5.496938 7.681098 2.874710 4.829508 6.591704 26 C 4.055352 4.388746 4.436093 11.362546 4.686231 27 C 4.435915 4.483459 5.202355 11.549757 4.812316 28 C 5.526281 5.073462 6.548391 12.868144 5.673276 29 C 6.217048 5.551848 7.214574 13.945319 6.355001 30 C 5.952544 5.471623 6.687910 13.800511 6.259750 31 C 4.938830 4.910868 5.360953 12.572991 5.474831 32 H 2.097375 2.149941 6.306081 9.547513 1.080732 33 H 3.230637 2.143582 6.153161 12.238746 3.144724 34 H 3.183387 4.948448 1.961202 8.168751 4.305859 35 H 5.087975 6.147958 3.317773 10.941570 6.150213 36 H 6.884286 8.930844 3.344343 7.699993 8.181710 37 H 6.847214 9.059606 4.065123 5.629829 8.038664 38 H 8.028165 10.253063 5.831572 3.483624 9.046594 39 H 6.587959 8.618435 4.893810 3.489406 7.420717 40 H 5.097208 7.171789 2.528030 5.643668 6.169179 41 H 4.220463 4.524287 4.955781 10.755291 4.599025 42 H 7.165160 6.279508 8.287542 14.949238 7.182961 43 H 6.744889 6.151138 7.440583 14.702872 7.030066 44 H 3.259607 3.965355 4.086848 10.966459 4.120349 45 H 2.507169 4.178441 2.754725 9.210437 3.736047 46 H 5.621559 6.933411 3.006141 9.654331 6.640446 47 H 6.627318 7.918420 3.469815 10.538757 7.732035 48 H 6.095220 6.952795 4.188047 11.338034 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380484 1.552108 0.000000 14 C 4.801643 2.546742 1.563646 0.000000 15 C 5.891888 3.919458 2.561060 1.535051 0.000000 16 C 5.455922 2.975746 2.527324 1.506669 2.481832 17 C 7.229038 4.805519 4.827546 3.916472 4.667645 18 C 6.667989 4.391129 4.281426 3.673975 4.351631 19 C 10.330475 8.961177 8.939242 8.924430 9.274603 20 C 7.366248 5.365357 5.294167 4.938756 5.488068 21 C 8.345232 6.398603 6.530839 6.145093 6.774868 22 C 9.214945 7.475303 7.596904 7.342412 7.890596 23 C 9.213373 7.668140 7.634502 7.542099 7.939737 24 C 8.334225 6.830304 6.609499 6.601386 6.880591 25 C 7.367880 5.636541 5.356537 5.241274 5.570708 26 C 3.313417 2.514658 1.525440 2.537088 3.000440 27 C 3.711263 3.579587 2.535116 3.621904 3.666177 28 C 4.379444 4.715227 3.805638 4.765442 4.658598 29 C 4.705257 5.072306 4.346935 5.118571 5.099415 30 C 4.392300 4.384548 3.843940 4.416955 4.642283 31 C 3.702381 3.103890 2.557425 3.121707 3.620385 32 H 3.128339 4.456548 5.220771 6.623065 7.623290 33 H 1.080487 2.867039 3.580531 4.883176 5.917511 34 H 4.326812 2.644621 1.931329 2.507983 3.107121 35 H 4.933353 2.744574 2.164613 1.092171 2.154604 36 H 8.153289 5.766500 5.886868 4.952379 5.664548 37 H 8.588741 6.547033 6.816560 6.306912 7.048962 38 H 10.049067 8.333781 8.556348 8.272497 8.869289 39 H 8.581085 7.288537 6.952855 7.078234 7.222985 40 H 6.822706 5.152554 4.643045 4.617548 4.797661 41 H 3.979943 3.821845 2.729825 3.865832 3.819176 42 H 5.535989 6.119008 5.429691 6.169034 6.063391 43 H 5.047549 5.061102 4.689136 5.087619 5.353320 44 H 2.737436 1.090178 2.183709 2.824582 4.234388 45 H 3.301973 1.089541 2.177439 2.730621 4.176340 46 H 6.050617 4.215425 2.777056 2.167137 1.091028 47 H 6.849802 4.714548 3.512396 2.173208 1.092111 48 H 5.885029 4.246417 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718352 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198294 4.267479 1.434696 2.793822 24 C 5.540145 4.932868 3.762616 2.453798 2.418188 25 C 4.158402 3.753230 2.486497 3.719713 1.397670 26 C 3.869846 6.254711 5.768851 10.311379 6.779077 27 C 4.880529 7.249789 6.575020 10.562587 7.396991 28 C 6.130257 8.536178 7.923465 11.900641 8.774652 29 C 6.575740 8.987573 8.560701 12.938539 9.562232 30 C 5.867739 8.211907 7.964556 12.743809 9.100190 31 C 4.528021 6.853834 6.612099 11.496474 7.769606 32 H 6.742757 7.914502 7.011100 8.798112 7.081408 33 H 5.746390 7.658090 7.228184 11.255275 8.074452 34 H 2.474106 4.225374 3.211213 7.113462 3.810177 35 H 2.119766 4.262939 4.330782 9.802264 5.703119 36 H 3.490691 1.079139 2.203808 6.596904 2.931261 37 H 4.821511 2.743973 2.723856 4.582882 2.157279 38 H 6.860838 5.069336 4.645773 2.670527 3.401931 39 H 6.182211 5.870261 4.631731 2.672864 3.401049 40 H 3.778537 4.019625 2.684244 4.593211 2.146479 41 H 4.904321 7.156601 6.307583 9.811075 6.943511 42 H 7.639392 10.053118 9.636627 13.957827 10.632569 43 H 6.506232 8.763126 8.656877 13.628131 9.867356 44 H 3.400085 5.170469 5.022248 9.879299 6.135984 45 H 2.558894 3.943982 3.543074 8.124859 4.482536 46 H 2.770012 4.799537 4.202643 8.595157 5.103879 47 H 2.686099 4.466782 4.388916 9.434085 5.580476 48 H 3.436651 5.700043 5.408250 10.257258 6.537445 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042201 9.084503 9.045281 7.945166 6.735461 27 C 8.719937 9.630805 9.394173 8.181374 7.095183 28 C 10.100126 11.012927 10.754779 9.521501 8.457558 29 C 10.849760 11.861610 11.730238 10.552605 9.408157 30 C 10.321280 11.431542 11.461752 10.378823 9.147425 31 C 8.966272 10.098755 10.187345 9.154929 7.893494 32 H 7.840343 8.276806 8.007475 7.256908 6.763244 33 H 9.082939 10.036310 10.088880 9.190172 8.144421 34 H 5.130292 6.017339 5.859942 4.746428 3.564681 35 H 6.797624 8.066602 8.396719 7.543977 6.170920 36 H 2.929304 4.245968 5.259988 5.268300 4.272717 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285355 9.081956 8.713661 7.448278 6.462980 42 H 11.926877 12.928198 12.768836 11.570982 10.447663 43 H 11.040687 12.203102 12.317366 11.281476 10.017619 44 H 7.090747 8.244612 8.557837 7.787032 6.556643 45 H 5.413427 6.511712 6.812649 6.099640 4.913836 46 H 6.457837 7.445108 7.323666 6.167791 4.937659 47 H 6.776713 7.932019 8.084699 7.119834 5.808002 48 H 7.837830 8.941691 8.944266 7.835622 6.553107 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660980 5.655544 6.493292 7.263071 7.268238 33 H 3.139860 3.619046 4.026057 4.049328 3.616184 34 H 3.201537 3.615002 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985817 5.040569 4.088535 36 H 7.308527 8.324964 9.605878 10.026602 9.206681 37 H 8.337295 9.155003 10.520311 11.155515 10.503042 38 H 10.059585 10.651290 12.034964 12.853461 12.377009 39 H 8.172552 8.225638 9.514307 10.638474 10.605585 40 H 5.921336 6.165163 7.505920 8.506523 8.338105 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899076 4.952536 4.021218 45 H 3.460110 4.490120 5.708639 6.124916 5.416834 46 H 3.319201 3.651101 4.734078 5.440773 5.224092 47 H 4.011040 4.727886 5.640799 5.965560 5.414586 48 H 2.674019 3.196309 3.933213 4.245559 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516393 0.000000 33 H 3.128569 4.158445 0.000000 34 H 4.437025 4.934860 4.911504 0.000000 35 H 2.822059 7.124884 4.814844 3.506072 0.000000 36 H 7.851673 8.718840 8.589404 5.264570 5.207349 37 H 9.126923 8.298066 9.263266 5.657340 6.806064 38 H 11.029196 9.025809 10.875315 7.038959 8.934050 39 H 9.456490 7.310742 9.459457 5.028728 8.083662 40 H 7.142031 6.411423 7.557699 2.781563 5.630641 41 H 3.363022 5.301000 4.159832 3.175948 4.518453 42 H 3.383933 8.049196 4.813672 6.931872 6.047471 43 H 2.131760 8.058595 4.140106 6.556103 4.556136 44 H 2.785538 5.155752 2.705625 3.635898 2.578556 45 H 4.092607 4.583712 3.796957 2.550773 3.021595 46 H 4.245163 7.382247 6.227239 2.679911 3.059485 47 H 4.435595 8.574530 6.848994 3.916087 2.519366 48 H 3.077753 7.890656 5.746815 3.777898 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318209 0.000000 38 H 4.710396 2.458443 0.000000 39 H 6.280028 4.949500 4.293819 0.000000 40 H 4.740673 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831835 10.124650 7.389849 5.487364 42 H 11.088047 12.237934 13.925123 11.616265 9.525941 43 H 9.708399 11.138172 13.116484 11.561503 9.251081 44 H 6.066324 7.098748 9.049582 8.302140 6.116780 45 H 4.852515 5.510576 7.327833 6.672165 4.604522 46 H 5.807945 6.890392 8.470660 6.393383 4.055664 47 H 5.354487 6.961445 8.862508 7.537760 5.147873 48 H 6.693424 8.112300 9.930208 8.103176 5.716253 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951106 4.496247 0.000000 45 H 4.572982 7.182440 6.060079 1.771719 0.000000 46 H 3.492029 6.395896 6.057934 4.764044 4.401444 47 H 4.896174 6.880267 5.993624 4.925798 4.822364 48 H 3.557673 5.141866 4.557521 4.424710 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209404317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000020 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2207 1159. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000094 -0.000000661 -0.000000602 2 9 0.000000074 -0.000000026 -0.000000157 3 9 0.000000718 0.000000839 0.000000406 4 8 0.000000117 0.000000238 0.000000055 5 7 -0.000000275 0.000000141 0.000000423 6 7 -0.000000450 0.000000256 0.000000287 7 7 -0.000000429 0.000000514 0.000000769 8 7 0.000000083 -0.000000248 -0.000000151 9 7 -0.000000237 -0.000000192 0.000000227 10 6 -0.000000378 0.000000307 0.000000931 11 6 -0.000000387 0.000000293 0.000000500 12 6 -0.000000303 0.000000003 0.000000172 13 6 0.000000124 0.000000095 -0.000000022 14 6 0.000000038 -0.000000188 -0.000000327 15 6 0.000000629 -0.000000064 -0.000000415 16 6 0.000000111 -0.000000173 -0.000000377 17 6 -0.000000202 -0.000000657 -0.000000466 18 6 -0.000000163 -0.000000360 -0.000000389 19 6 -0.000000667 -0.000000056 -0.000000279 20 6 -0.000000192 -0.000000386 -0.000000190 21 6 -0.000000396 -0.000000459 -0.000000264 22 6 -0.000000208 -0.000000547 -0.000000143 23 6 -0.000000265 -0.000000242 -0.000000024 24 6 -0.000000010 -0.000000174 0.000000160 25 6 -0.000000102 -0.000000167 -0.000000102 26 6 0.000000252 0.000000175 0.000000067 27 6 0.000000315 0.000000522 0.000000236 28 6 0.000000611 0.000000587 0.000000234 29 6 0.000000487 0.000000534 0.000000266 30 6 0.000000339 0.000000320 0.000000023 31 6 0.000000246 0.000000055 0.000000042 32 1 -0.000000555 0.000000460 0.000000888 33 1 -0.000000297 0.000000249 0.000000534 34 1 -0.000000001 0.000000169 0.000000019 35 1 0.000000201 -0.000000293 -0.000000335 36 1 -0.000000299 -0.000000800 -0.000000604 37 1 -0.000000494 -0.000000646 -0.000000415 38 1 -0.000000570 -0.000000554 -0.000000285 39 1 -0.000000053 0.000000089 0.000000089 40 1 0.000000068 -0.000000024 -0.000000091 41 1 0.000000460 0.000000505 0.000000252 42 1 0.000000646 0.000000658 0.000000223 43 1 0.000000368 0.000000223 -0.000000014 44 1 -0.000000252 -0.000000137 0.000000077 45 1 -0.000000291 -0.000000165 0.000000013 46 1 0.000000532 0.000000056 -0.000000333 47 1 0.000000537 -0.000000175 -0.000000584 48 1 0.000000613 0.000000105 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000931 RMS 0.000000371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000077 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 118 DE= -1.14D-11 DEPred=-8.16D-12 R= 1.39D+00 Trust test= 1.39D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00171 0.00277 0.00345 0.00476 0.00790 Eigenvalues --- 0.01018 0.01240 0.01452 0.01641 0.01698 Eigenvalues --- 0.01829 0.01951 0.02017 0.02113 0.02125 Eigenvalues --- 0.02177 0.02183 0.02212 0.02219 0.02233 Eigenvalues --- 0.02239 0.02247 0.02253 0.02264 0.02277 Eigenvalues --- 0.02287 0.02303 0.02305 0.02321 0.02363 Eigenvalues --- 0.02517 0.02625 0.02827 0.03320 0.03576 Eigenvalues --- 0.04329 0.04533 0.05033 0.05348 0.05488 Eigenvalues --- 0.05622 0.05769 0.06009 0.06290 0.06500 Eigenvalues --- 0.07355 0.08257 0.09128 0.09562 0.12803 Eigenvalues --- 0.15142 0.15780 0.15915 0.15983 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16021 Eigenvalues --- 0.16033 0.16080 0.16275 0.17078 0.17696 Eigenvalues --- 0.19089 0.19781 0.21488 0.22038 0.22293 Eigenvalues --- 0.22609 0.23011 0.23094 0.23616 0.23670 Eigenvalues --- 0.24146 0.24671 0.24919 0.24993 0.25079 Eigenvalues --- 0.25227 0.25522 0.25894 0.25981 0.27026 Eigenvalues --- 0.27624 0.28946 0.29557 0.30564 0.31102 Eigenvalues --- 0.32818 0.34275 0.34478 0.34532 0.34612 Eigenvalues --- 0.34739 0.35034 0.35063 0.35242 0.35480 Eigenvalues --- 0.35532 0.35568 0.35593 0.35612 0.35668 Eigenvalues --- 0.35848 0.35976 0.36105 0.36641 0.38068 Eigenvalues --- 0.39303 0.40244 0.40729 0.42616 0.42837 Eigenvalues --- 0.43416 0.44247 0.45253 0.46107 0.47015 Eigenvalues --- 0.47195 0.47304 0.47728 0.47852 0.48085 Eigenvalues --- 0.48397 0.48807 0.50438 0.52147 0.52527 Eigenvalues --- 0.53192 0.53979 0.55630 0.59839 0.63504 Eigenvalues --- 0.65519 1.23838 1.32307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.37924354D-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: 0.22620 0.77380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 0.00000 -0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 -0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.86977 -0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 -0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 -0.00000 0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 0.00000 0.00000 1.96173 A9 2.00845 -0.00000 -0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 -0.00000 0.00000 0.00000 1.92950 A13 2.14561 -0.00000 -0.00000 0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 -0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 -0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85277 -0.00000 -0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 -0.00000 0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 -0.00000 0.00000 1.89795 A21 1.91854 0.00000 -0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 -0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 -0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 -0.00000 0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 0.00000 0.00000 -0.00000 0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 -0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 -0.00000 -0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 -0.00000 -0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 -0.00000 0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 -0.00000 0.00000 2.11136 A44 2.24314 -0.00000 -0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 -0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 -0.00000 0.00000 2.08586 A47 2.20697 -0.00000 -0.00000 0.00000 -0.00000 2.20697 A48 2.11367 0.00000 -0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 0.00000 -0.00000 0.00000 -0.00000 2.09367 A50 2.07584 -0.00000 0.00000 -0.00000 0.00000 2.07584 A51 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 -0.00000 0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 -0.00000 0.00000 2.07811 A54 2.09074 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.369642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972954 7.928187 6.664829 2 9 0 -2.016162 10.804520 2.820272 3 9 0 2.344727 9.414233 -0.075981 4 8 0 1.087818 8.427463 4.442846 5 7 0 1.127870 11.183907 5.098880 6 7 0 2.113230 10.903732 5.981246 7 7 0 2.743729 12.571448 4.596210 8 7 0 -0.486056 7.382802 6.488522 9 7 0 3.760053 4.253353 12.002155 10 6 0 3.054935 11.758994 5.639475 11 6 0 1.526728 12.177222 4.283545 12 6 0 -0.105712 10.428688 5.104397 13 6 0 -0.056830 9.192873 4.166627 14 6 0 -1.345892 8.330524 4.365779 15 6 0 -1.351028 7.105474 3.440788 16 6 0 -1.469456 7.876116 5.796966 17 6 0 -2.189802 7.236948 8.030566 18 6 0 -0.870085 7.019972 7.764920 19 6 0 2.981411 4.724933 11.288180 20 6 0 0.124259 6.439273 8.684709 21 6 0 -0.111585 6.383537 10.062083 22 6 0 0.818882 5.820939 10.917629 23 6 0 2.013448 5.308008 10.404199 24 6 0 2.264007 5.367348 9.031245 25 6 0 1.324895 5.929128 8.183003 26 6 0 0.055928 9.654896 2.717217 27 6 0 1.166438 9.314377 1.949498 28 6 0 1.262909 9.758383 0.642231 29 6 0 0.289381 10.541641 0.048763 30 6 0 -0.823598 10.889381 0.803621 31 6 0 -0.916905 10.443665 2.108420 32 1 0 3.998573 11.804254 6.164338 33 1 0 0.904333 12.576059 3.495507 34 1 0 0.953500 8.014716 5.316064 35 1 0 -2.208353 8.957934 4.130500 36 1 0 -2.739666 7.013042 8.931707 37 1 0 -1.023509 6.799288 10.475482 38 1 0 0.630541 5.783537 11.984228 39 1 0 3.191738 4.971200 8.635010 40 1 0 1.514468 5.971072 7.117713 41 1 0 1.950161 8.707150 2.381129 42 1 0 0.405459 10.868388 -0.977348 43 1 0 -1.620075 11.499997 0.395494 44 1 0 -0.926492 11.086843 4.818666 45 1 0 -0.258436 10.105042 6.133488 46 1 0 -0.459449 6.501165 3.614682 47 1 0 -2.233437 6.489526 3.626982 48 1 0 -1.363301 7.411830 2.393477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895851 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655787 4.232946 4.793051 0.000000 5 N 5.465223 3.901400 5.602827 2.833719 0.000000 6 N 5.932151 5.201295 6.241970 3.090315 1.352036 7 N 7.649805 5.378898 5.653015 4.465218 2.188366 8 N 2.552095 5.244563 7.431874 2.784455 4.357093 9 N 9.344776 12.672388 13.210572 9.039203 10.129964 10 C 7.215392 5.880047 6.218419 4.049761 2.082438 11 C 6.631135 4.071553 5.225772 3.778718 1.345561 12 C 4.111998 3.001382 5.819801 2.422203 1.446413 13 C 4.042799 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993077 5.875741 2.436859 3.846912 15 C 3.701613 3.809250 5.599700 2.949533 5.052506 16 C 1.736779 4.211312 7.169750 2.945722 4.263204 17 C 1.719412 6.317031 9.540368 5.003184 5.931291 18 C 2.541085 6.331338 8.806091 4.104948 5.332725 19 C 8.190890 11.560388 12.310120 8.009558 9.135721 20 C 3.986165 7.617637 9.514755 4.782755 6.031331 21 C 4.702628 8.695765 10.862732 6.098527 7.015212 22 C 6.074934 9.921731 11.666166 6.984920 7.919264 23 C 6.761097 10.196339 11.260772 6.791577 7.965980 24 C 6.291548 9.298326 9.966211 5.639249 7.112430 25 C 4.977207 7.980663 9.022019 4.504071 6.096173 26 C 5.266810 2.371879 3.619182 2.355670 3.026425 27 C 6.425763 3.620458 2.345400 2.647562 3.662681 28 C 7.587084 4.073153 1.343353 4.030717 4.681034 29 C 7.825937 3.614677 2.347564 4.941176 5.159385 30 C 6.909570 2.344417 3.603893 4.791504 4.726967 31 C 5.596055 1.358424 4.058273 3.678794 3.697555 32 H 7.992282 6.954084 6.883966 4.778990 3.124255 33 H 6.832325 3.481893 4.982711 4.259339 2.135149 34 H 4.152553 4.778167 5.741804 0.975147 3.181406 35 H 2.840390 2.272337 6.215563 3.353163 4.125905 36 H 2.455739 7.228306 10.618626 6.066308 6.858900 37 H 4.426718 8.696522 11.380524 6.595556 7.263688 38 H 6.773530 10.779304 12.710980 8.004491 8.764665 39 H 7.115393 9.744794 9.815260 5.826360 7.440530 40 H 4.916539 7.368552 8.018349 3.656610 5.603462 41 H 6.572208 4.508162 2.587091 2.252229 3.767845 42 H 8.857840 4.504469 2.586076 5.983497 6.127151 43 H 7.341162 2.553453 4.504704 5.757969 5.456460 44 H 4.192067 2.293614 6.120136 3.357229 2.075655 45 H 3.519891 3.815268 6.768395 2.735862 2.038677 46 H 4.202082 4.644707 5.474520 2.605862 5.162412 47 H 3.441678 4.395129 6.574605 3.930900 5.958362 48 H 4.593697 3.481196 4.884395 3.352523 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405742 6.398000 0.000000 9 N 9.120905 11.183543 7.630402 0.000000 10 C 1.317228 1.358431 5.693027 9.864863 0.000000 11 C 2.201806 1.316914 5.647981 11.285051 2.085397 12 C 2.432742 3.601248 3.367178 10.032845 3.470694 13 C 3.305910 4.409358 2.975196 10.018132 4.293872 14 C 4.603983 5.896061 2.478615 10.050286 5.722236 15 C 5.734263 6.926681 3.180215 10.370860 6.775100 16 C 4.694258 6.421751 1.299494 8.886875 5.964198 17 C 6.013410 8.036879 2.302590 7.750880 7.326219 18 C 5.212030 7.342974 1.381418 6.859047 6.510118 19 C 8.191144 10.315365 6.490325 1.156906 9.021711 20 C 5.585347 7.821829 2.466975 5.385415 6.794243 21 C 6.483456 8.736065 3.729490 4.826090 7.647343 22 C 7.202638 9.446414 4.874348 3.504855 8.253444 23 C 7.133343 9.328644 5.087712 2.591600 8.087181 24 C 6.322718 8.473413 4.253274 3.507912 7.278929 25 C 5.496897 7.681053 2.874713 4.829508 6.591654 26 C 4.055362 4.388754 4.436091 11.362539 4.686242 27 C 4.435928 4.483463 5.202352 11.549750 4.812328 28 C 5.526297 5.073472 6.548389 12.868138 5.673293 29 C 6.217065 5.551866 7.214573 13.945312 6.355022 30 C 5.952559 5.471645 6.687910 13.800503 6.259771 31 C 4.938842 4.910886 5.360952 12.572983 5.474848 32 H 2.097375 2.149941 6.306047 9.547413 1.080732 33 H 3.230636 2.143583 6.153149 12.238694 3.144724 34 H 3.183371 4.948426 1.961197 8.168745 4.305838 35 H 5.087972 6.147965 3.317773 10.941568 6.150214 36 H 6.884278 8.930847 3.344343 7.699992 8.181702 37 H 6.847171 9.059567 4.065119 5.629830 8.038616 38 H 8.028110 10.253004 5.831570 3.483623 9.046527 39 H 6.587911 8.618375 4.893813 3.489406 7.420652 40 H 5.097176 7.171751 2.528035 5.643668 6.169138 41 H 4.220474 4.524283 4.955777 10.755285 4.599032 42 H 7.165177 6.279528 8.287541 14.949231 7.182984 43 H 6.744904 6.151163 7.440584 14.702864 7.030088 44 H 3.259606 3.965358 4.086847 10.966440 4.120350 45 H 2.507166 4.178441 2.754715 9.210417 3.736045 46 H 5.621557 6.933404 3.006152 9.654354 6.640441 47 H 6.627314 7.918419 3.469827 10.538782 7.732031 48 H 6.095222 6.952797 4.188054 11.338052 6.996796 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380482 1.552109 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891888 3.919459 2.561060 1.535051 0.000000 16 C 5.455921 2.975748 2.527325 1.506669 2.481832 17 C 7.229044 4.805528 4.827550 3.916472 4.667642 18 C 6.667977 4.391127 4.281425 3.673976 4.351636 19 C 10.330422 8.961157 8.939235 8.924432 9.274620 20 C 7.366221 5.365347 5.294164 4.938758 5.488078 21 C 8.345200 6.398589 6.530833 6.145092 6.774877 22 C 9.214904 7.475286 7.596897 7.342411 7.890608 23 C 9.213327 7.668123 7.634496 7.542101 7.939752 24 C 8.334184 6.830291 6.609496 6.601390 6.880608 25 C 7.367848 5.636532 5.356535 5.241278 5.570722 26 C 3.313421 2.514659 1.525440 2.537089 3.000439 27 C 3.711262 3.579587 2.535115 3.621904 3.666175 28 C 4.379446 4.715227 3.805638 4.765442 4.658596 29 C 4.705266 5.072306 4.346934 5.118573 5.099414 30 C 4.392315 4.384549 3.843941 4.416957 4.642283 31 C 3.702395 3.103891 2.557425 3.121709 3.620385 32 H 3.128339 4.456548 5.220772 6.623060 7.623286 33 H 1.080487 2.867040 3.580528 4.883181 5.917512 34 H 4.326794 2.644617 1.931328 2.507984 3.107126 35 H 4.933362 2.744574 2.164613 1.092171 2.154604 36 H 8.153299 5.766511 5.886872 4.952379 5.664543 37 H 8.588712 6.547019 6.816552 6.306908 7.048967 38 H 10.049023 8.333761 8.556339 8.272496 8.869300 39 H 8.581040 7.288524 6.952853 7.078240 7.223004 40 H 6.822679 5.152550 4.643047 4.617555 4.797677 41 H 3.979935 3.821845 2.729824 3.865831 3.819174 42 H 5.535999 6.119008 5.429691 6.169035 6.063390 43 H 5.047568 5.061103 4.689136 5.087622 5.353320 44 H 2.737439 1.090178 2.183709 2.824588 4.234392 45 H 3.301973 1.089541 2.177438 2.730617 4.176338 46 H 6.050612 4.215427 2.777056 2.167137 1.091028 47 H 6.849803 4.714549 3.512396 2.173208 1.092111 48 H 5.885031 4.246416 2.832498 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718350 3.028921 2.501466 3.717648 1.398531 22 C 5.973394 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753228 2.486497 3.719713 1.397670 26 C 3.869847 6.254714 5.768851 10.311372 6.779075 27 C 4.880528 7.249790 6.575018 10.562581 7.396988 28 C 6.130257 8.536179 7.923464 11.900635 8.774649 29 C 6.575741 8.987576 8.560701 12.938532 9.562230 30 C 5.867742 8.211913 7.964558 12.743802 9.100189 31 C 4.528023 6.853839 6.612100 11.496467 7.769604 32 H 6.742743 7.914486 7.011067 8.798020 7.081355 33 H 5.746395 7.658103 7.228178 11.255229 8.074433 34 H 2.474105 4.225375 3.211211 7.113457 3.810174 35 H 2.119766 4.262939 4.330781 9.802262 5.703117 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821508 2.743976 2.723855 4.582882 2.157279 38 H 6.860836 5.069337 4.645773 2.670527 3.401931 39 H 6.182213 5.870259 4.631731 2.672864 3.401049 40 H 3.778541 4.019622 2.684244 4.593211 2.146479 41 H 4.904319 7.156599 6.307580 9.811069 6.943507 42 H 7.639394 10.053122 9.636627 13.957821 10.632567 43 H 6.506236 8.763133 8.656879 13.628125 9.867356 44 H 3.400095 5.170488 5.022254 9.879282 6.135981 45 H 2.558892 3.943989 3.543071 8.124841 4.482527 46 H 2.770013 4.799534 4.202649 8.595179 5.103893 47 H 2.686100 4.466776 4.388922 9.434108 5.580489 48 H 3.436651 5.700040 5.408254 10.257275 6.537454 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042196 9.084497 9.045275 7.945164 6.735461 27 C 8.719932 9.630799 9.394168 8.181372 7.095182 28 C 10.100121 11.012922 10.754774 9.521499 8.457557 29 C 10.849755 11.861604 11.730233 10.552604 9.408157 30 C 10.321275 11.431536 11.461747 10.378822 9.147426 31 C 8.966267 10.098748 10.187339 9.154928 7.893495 32 H 7.840280 8.276730 8.007393 7.256833 6.763184 33 H 9.082915 10.036277 10.088841 9.190137 8.144395 34 H 5.130288 6.017334 5.859938 4.746425 3.564680 35 H 6.797620 8.066598 8.396717 7.543978 6.170922 36 H 2.929306 4.245970 5.259987 5.268297 4.272713 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285350 9.081951 8.713656 7.448276 6.462979 42 H 11.926872 12.928192 12.768832 11.570980 10.447664 43 H 11.040682 12.203095 12.317361 11.281475 10.017620 44 H 7.090740 8.244600 8.557824 7.787023 6.556639 45 H 5.413413 6.511695 6.812633 6.099628 4.913828 46 H 6.457850 7.445124 7.323686 6.167812 4.937678 47 H 6.776726 7.932036 8.084719 7.119856 5.808020 48 H 7.837838 8.941701 8.944281 7.835638 6.553122 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660992 5.655560 6.493314 7.263096 7.268261 33 H 3.139860 3.619035 4.026048 4.049330 3.616196 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758640 4.033985 4.985820 5.040573 4.088540 36 H 7.308531 8.324965 9.605880 10.026606 9.206688 37 H 8.337287 9.154996 10.520304 11.155508 10.503034 38 H 10.059577 10.651283 12.034957 12.853453 12.377000 39 H 8.172551 8.225637 9.514306 10.638474 10.605585 40 H 5.921339 6.165165 7.505922 8.506526 8.338109 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726116 3.969146 4.899071 4.952531 4.021214 45 H 3.460110 4.490121 5.708640 6.124916 5.416832 46 H 3.319199 3.651098 4.734074 5.440770 5.224090 47 H 4.011039 4.727884 5.640798 5.965559 5.414586 48 H 2.674017 3.196308 3.933212 4.245558 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516410 0.000000 33 H 3.128582 4.158445 0.000000 34 H 4.437025 4.934840 4.911487 0.000000 35 H 2.822064 7.124883 4.814858 3.506071 0.000000 36 H 7.851680 8.718825 8.589421 5.264570 5.207349 37 H 9.126915 8.298009 9.263245 5.657334 6.806057 38 H 11.029187 9.025729 10.875279 7.038953 8.934044 39 H 9.456489 7.310665 9.459418 5.028727 8.083665 40 H 7.142036 6.411374 7.557678 2.781565 5.630646 41 H 3.363022 5.301011 4.159815 3.175947 4.518454 42 H 3.383933 8.049224 4.813674 6.931871 6.047476 43 H 2.131760 8.058620 4.140124 6.556103 4.556141 44 H 2.785535 5.155752 2.705630 3.635896 2.578563 45 H 4.092605 4.583710 3.796959 2.550772 3.021587 46 H 4.245162 7.382240 6.227235 2.679918 3.059485 47 H 4.435595 8.574524 6.848998 3.916091 2.519365 48 H 3.077751 7.890658 5.746817 3.777903 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318217 0.000000 38 H 4.710399 2.458443 0.000000 39 H 6.280024 4.949500 4.293819 0.000000 40 H 4.740668 4.289742 4.949693 2.472887 0.000000 41 H 8.232530 8.831829 10.124643 7.389848 5.487364 42 H 11.088052 12.237927 13.925115 11.616265 9.525944 43 H 9.708408 11.138165 13.116476 11.561503 9.251086 44 H 6.066346 7.098740 9.049568 8.302131 6.116781 45 H 4.852525 5.510560 7.327813 6.672155 4.604519 46 H 5.807939 6.890401 8.470676 6.393407 4.055684 47 H 5.354479 6.961454 8.862525 7.537784 5.147892 48 H 6.693419 8.112304 9.930218 8.103196 5.716270 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458661 5.951101 4.496243 0.000000 45 H 4.572985 7.182440 6.060077 1.771719 0.000000 46 H 3.492026 6.395893 6.057933 4.764048 4.401446 47 H 4.896172 6.880266 5.993625 4.925803 4.822361 48 H 3.557673 5.141865 4.557519 4.424710 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5213574344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000031 -0.000006 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2866 886. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000001 -0.000000462 -0.000000525 2 9 0.000000083 -0.000000130 -0.000000090 3 9 0.000000671 0.000000862 0.000000421 4 8 0.000000137 0.000000235 0.000000129 5 7 -0.000000241 0.000000128 0.000000364 6 7 -0.000000368 0.000000053 0.000000396 7 7 -0.000000593 0.000000449 0.000000740 8 7 -0.000000002 -0.000000371 -0.000000226 9 7 -0.000000456 -0.000000240 0.000000048 10 6 -0.000000568 0.000000423 0.000000806 11 6 -0.000000283 0.000000403 0.000000547 12 6 -0.000000249 -0.000000024 0.000000142 13 6 0.000000227 0.000000057 -0.000000028 14 6 0.000000191 -0.000000223 -0.000000280 15 6 0.000000551 -0.000000025 -0.000000405 16 6 -0.000000091 -0.000000281 -0.000000358 17 6 -0.000000190 -0.000000566 -0.000000472 18 6 -0.000000109 -0.000000388 -0.000000364 19 6 -0.000000186 -0.000000155 0.000000138 20 6 -0.000000157 -0.000000341 -0.000000230 21 6 -0.000000379 -0.000000495 -0.000000328 22 6 -0.000000494 -0.000000480 -0.000000209 23 6 -0.000000338 -0.000000271 -0.000000100 24 6 -0.000000097 -0.000000059 -0.000000065 25 6 -0.000000075 -0.000000092 -0.000000085 26 6 0.000000197 0.000000287 0.000000071 27 6 0.000000442 0.000000494 0.000000186 28 6 0.000000608 0.000000584 0.000000231 29 6 0.000000512 0.000000536 0.000000201 30 6 0.000000367 0.000000273 0.000000045 31 6 0.000000238 0.000000152 0.000000018 32 1 -0.000000571 0.000000462 0.000000880 33 1 -0.000000287 0.000000250 0.000000503 34 1 0.000000130 0.000000067 0.000000103 35 1 0.000000117 -0.000000214 -0.000000368 36 1 -0.000000304 -0.000000782 -0.000000603 37 1 -0.000000528 -0.000000694 -0.000000379 38 1 -0.000000600 -0.000000642 -0.000000215 39 1 0.000000035 0.000000085 0.000000089 40 1 0.000000123 0.000000030 -0.000000079 41 1 0.000000440 0.000000562 0.000000266 42 1 0.000000637 0.000000637 0.000000237 43 1 0.000000331 0.000000201 -0.000000009 44 1 -0.000000292 -0.000000106 0.000000042 45 1 -0.000000318 -0.000000139 0.000000093 46 1 0.000000551 0.000000080 -0.000000325 47 1 0.000000559 -0.000000189 -0.000000586 48 1 0.000000631 0.000000061 -0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000880 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000071 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 119 DE= -6.37D-12 DEPred=-9.37D-12 R= 6.79D-01 Trust test= 6.79D-01 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00171 0.00277 0.00345 0.00476 0.00790 Eigenvalues --- 0.01018 0.01240 0.01452 0.01641 0.01698 Eigenvalues --- 0.01829 0.01951 0.02017 0.02113 0.02125 Eigenvalues --- 0.02177 0.02183 0.02212 0.02219 0.02233 Eigenvalues --- 0.02239 0.02247 0.02253 0.02264 0.02277 Eigenvalues --- 0.02287 0.02303 0.02305 0.02321 0.02363 Eigenvalues --- 0.02517 0.02625 0.02827 0.03320 0.03576 Eigenvalues --- 0.04329 0.04533 0.05033 0.05348 0.05488 Eigenvalues --- 0.05622 0.05769 0.06009 0.06290 0.06500 Eigenvalues --- 0.07355 0.08257 0.09128 0.09562 0.12803 Eigenvalues --- 0.15142 0.15780 0.15915 0.15983 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16021 Eigenvalues --- 0.16033 0.16080 0.16275 0.17078 0.17696 Eigenvalues --- 0.19089 0.19781 0.21488 0.22038 0.22293 Eigenvalues --- 0.22609 0.23011 0.23094 0.23616 0.23670 Eigenvalues --- 0.24146 0.24671 0.24919 0.24993 0.25079 Eigenvalues --- 0.25227 0.25522 0.25894 0.25981 0.27026 Eigenvalues --- 0.27624 0.28946 0.29557 0.30564 0.31102 Eigenvalues --- 0.32818 0.34275 0.34478 0.34532 0.34612 Eigenvalues --- 0.34739 0.35034 0.35063 0.35242 0.35480 Eigenvalues --- 0.35532 0.35568 0.35593 0.35612 0.35668 Eigenvalues --- 0.35848 0.35976 0.36105 0.36641 0.38068 Eigenvalues --- 0.39303 0.40244 0.40729 0.42616 0.42837 Eigenvalues --- 0.43416 0.44247 0.45253 0.46107 0.47015 Eigenvalues --- 0.47195 0.47304 0.47728 0.47852 0.48085 Eigenvalues --- 0.48397 0.48807 0.50438 0.52147 0.52527 Eigenvalues --- 0.53192 0.53979 0.55630 0.59839 0.63504 Eigenvalues --- 0.65519 1.23838 1.32307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.21212357D-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: 0.49872 0.50128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 2.45569 0.00000 -0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 -0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 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D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 -0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.367927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972934 7.928229 6.664843 2 9 0 -2.016162 10.804504 2.820269 3 9 0 2.344739 9.414241 -0.075978 4 8 0 1.087832 8.427472 4.442851 5 7 0 1.127859 11.183929 5.098866 6 7 0 2.113238 10.903762 5.981212 7 7 0 2.743678 12.571516 4.596194 8 7 0 -0.486048 7.382794 6.488525 9 7 0 3.760019 4.253277 12.002152 10 6 0 3.054919 11.759052 5.639442 11 6 0 1.526682 12.177267 4.283540 12 6 0 -0.105711 10.428691 5.104396 13 6 0 -0.056820 9.192875 4.166628 14 6 0 -1.345878 8.330517 4.365781 15 6 0 -1.351000 7.105461 3.440798 16 6 0 -1.469444 7.876121 5.796971 17 6 0 -2.189788 7.236985 8.030580 18 6 0 -0.870077 7.019981 7.764928 19 6 0 2.981386 4.724875 11.288180 20 6 0 0.124261 6.439268 8.684715 21 6 0 -0.111571 6.383559 10.062092 22 6 0 0.818888 5.820944 10.917636 23 6 0 2.013433 5.307969 10.404200 24 6 0 2.263979 5.367282 9.031243 25 6 0 1.324875 5.929079 8.183003 26 6 0 0.055936 9.654895 2.717218 27 6 0 1.166449 9.314382 1.949500 28 6 0 1.262918 9.758385 0.642232 29 6 0 0.289384 10.541634 0.048761 30 6 0 -0.823597 10.889368 0.803618 31 6 0 -0.916902 10.443655 2.108418 32 1 0 3.998564 11.804325 6.164291 33 1 0 0.904264 12.576102 3.495519 34 1 0 0.953513 8.014720 5.316067 35 1 0 -2.208341 8.957920 4.130493 36 1 0 -2.739650 7.013095 8.931727 37 1 0 -1.023477 6.799345 10.475494 38 1 0 0.630557 5.783563 11.984237 39 1 0 3.191694 4.971099 8.635004 40 1 0 1.514438 5.971002 7.117710 41 1 0 1.950176 8.707161 2.381134 42 1 0 0.405460 10.868378 -0.977351 43 1 0 -1.620079 11.499976 0.395488 44 1 0 -0.926504 11.086832 4.818672 45 1 0 -0.258420 10.105043 6.133489 46 1 0 -0.459421 6.501156 3.614703 47 1 0 -2.233409 6.489511 3.626988 48 1 0 -1.363266 7.411811 2.393485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895827 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655782 4.232946 4.793052 0.000000 5 N 5.465196 3.901388 5.602820 2.833728 0.000000 6 N 5.932142 5.201284 6.241940 3.090312 1.352036 7 N 7.649776 5.378876 5.653027 4.465248 2.188366 8 N 2.552095 5.244564 7.431879 2.784462 4.357118 9 N 9.344774 12.672404 13.210594 9.039221 10.130033 10 C 7.215377 5.880030 6.218401 4.049776 2.082438 11 C 6.631099 4.071533 5.225794 3.778747 1.345561 12 C 4.111967 3.001382 5.819802 2.422202 1.446413 13 C 4.042787 2.872117 4.880184 1.404410 2.497364 14 C 2.845142 2.993076 5.875741 2.436859 3.846914 15 C 3.701632 3.809254 5.599703 2.949529 5.052507 16 C 1.736778 4.211305 7.169751 2.945724 4.263206 17 C 1.719411 6.317016 9.540370 5.003184 5.931281 18 C 2.541084 6.331333 8.806096 4.104952 5.332738 19 C 8.190888 11.560402 12.310140 8.009575 9.135784 20 C 3.986164 7.617639 9.514763 4.782764 6.031362 21 C 4.702628 8.695760 10.862732 6.098526 7.015223 22 C 6.074933 9.921731 11.666171 6.984924 7.919290 23 C 6.761095 10.196350 11.260789 6.791592 7.966035 24 C 6.291547 9.298344 9.966237 5.639275 7.112506 25 C 4.977205 7.980677 9.022042 4.504097 6.096242 26 C 5.266799 2.371879 3.619182 2.355671 3.026418 27 C 6.425759 3.620458 2.345400 2.647563 3.662676 28 C 7.587078 4.073153 1.343353 4.030718 4.681026 29 C 7.825927 3.614677 2.347564 4.941176 5.159374 30 C 6.909555 2.344417 3.603893 4.791504 4.726955 31 C 5.596038 1.358424 4.058273 3.678794 3.697544 32 H 7.992275 6.954067 6.883937 4.779002 3.124255 33 H 6.832277 3.481868 4.982762 4.259374 2.135149 34 H 4.152549 4.778166 5.741804 0.975147 3.181425 35 H 2.840386 2.272333 6.215558 3.353162 4.125905 36 H 2.455739 7.228288 10.618628 6.066307 6.858885 37 H 4.426717 8.696505 11.380515 6.595544 7.263674 38 H 6.773529 10.779299 12.710980 8.004490 8.764679 39 H 7.115391 9.744820 9.815296 5.826396 7.440628 40 H 4.916536 7.368573 8.018381 3.656652 5.603551 41 H 6.572207 4.508162 2.587091 2.252230 3.767844 42 H 8.857830 4.504470 2.586076 5.983498 6.127140 43 H 7.341145 2.553453 4.504704 5.757969 5.456447 44 H 4.192016 2.293617 6.120146 3.357229 2.075655 45 H 3.519865 3.815276 6.768391 2.735854 2.038678 46 H 4.202099 4.644715 5.474533 2.605862 5.162418 47 H 3.441710 4.395129 6.574606 3.930899 5.958364 48 H 4.593714 3.481204 4.884391 3.352513 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405778 6.398037 0.000000 9 N 9.120995 11.183660 7.630403 0.000000 10 C 1.317228 1.358431 5.693068 9.864984 0.000000 11 C 2.201806 1.316914 5.648009 11.285139 2.085397 12 C 2.432743 3.601248 3.367188 10.032878 3.470694 13 C 3.305904 4.409368 2.975203 10.018150 4.293875 14 C 4.603987 5.896068 2.478614 10.050286 5.722244 15 C 5.734260 6.926693 3.180203 10.370837 6.775106 16 C 4.694270 6.421760 1.299494 8.886875 5.964212 17 C 6.013418 8.036872 2.302590 7.750877 7.326225 18 C 5.212060 7.342999 1.381418 6.859046 6.510152 19 C 8.191229 10.315471 6.490325 1.156906 9.021823 20 C 5.585398 7.821880 2.466975 5.385414 6.794302 21 C 6.483486 8.736092 3.729489 4.826090 7.647380 22 C 7.202685 9.446463 4.874347 3.504855 8.253502 23 C 7.133420 9.328735 5.087712 2.591600 8.087279 24 C 6.322818 8.473533 4.253276 3.507912 7.279054 25 C 5.496987 7.681156 2.874714 4.829508 6.591763 26 C 4.055344 4.388756 4.436096 11.362557 4.686231 27 C 4.435903 4.483476 5.202358 11.549771 4.812317 28 C 5.526268 5.073477 6.548394 12.868159 5.673274 29 C 6.217037 5.551858 7.214577 13.945332 6.354998 30 C 5.952537 5.471627 6.687912 13.800522 6.259747 31 C 4.938824 4.910872 5.360955 12.573001 5.474830 32 H 2.097375 2.149941 6.306094 9.547558 1.080732 33 H 3.230636 2.143583 6.153170 12.238773 3.144724 34 H 3.183386 4.948464 1.961205 8.168762 4.305869 35 H 5.087977 6.147963 3.317775 10.941572 6.150217 36 H 6.884283 8.930832 3.344343 7.699987 8.181704 37 H 6.847175 9.059558 4.065116 5.629830 8.038620 38 H 8.028144 10.253037 5.831569 3.483623 9.046570 39 H 6.588032 8.618529 4.893815 3.489406 7.420809 40 H 5.097284 7.171879 2.528037 5.643669 6.169269 41 H 4.220451 4.524309 4.955784 10.755306 4.599028 42 H 7.165149 6.279517 8.287544 14.949252 7.182957 43 H 6.744883 6.151138 7.440586 14.702883 7.030062 44 H 3.259608 3.965352 4.086846 10.966465 4.120348 45 H 2.507170 4.178439 2.754725 9.210441 3.736046 46 H 5.621556 6.933429 3.006135 9.654323 6.640454 47 H 6.627317 7.918430 3.469815 10.538753 7.732040 48 H 6.095210 6.952802 4.188043 11.338027 6.996791 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380494 1.552108 0.000000 14 C 4.801650 2.546743 1.563647 0.000000 15 C 5.891899 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975742 2.527324 1.506669 2.481833 17 C 7.229027 4.805508 4.827544 3.916472 4.667651 18 C 6.667991 4.391125 4.281426 3.673975 4.351631 19 C 10.330502 8.961186 8.939251 8.924431 9.274597 20 C 7.366257 5.365357 5.294171 4.938757 5.488066 21 C 8.345213 6.398584 6.530831 6.145089 6.774870 22 C 9.214935 7.475290 7.596900 7.342410 7.890596 23 C 9.213395 7.668147 7.634510 7.542100 7.939733 24 C 8.334277 6.830331 6.609519 6.601391 6.880583 25 C 7.367929 5.636568 5.356557 5.241279 5.570699 26 C 3.313430 2.514659 1.525440 2.537089 3.000442 27 C 3.711282 3.579587 2.535115 3.621904 3.666177 28 C 4.379462 4.715227 3.805638 4.765442 4.658599 29 C 4.705269 5.072307 4.346934 5.118571 5.099417 30 C 4.392307 4.384550 3.843940 4.416956 4.642286 31 C 3.702387 3.103891 2.557425 3.121708 3.620389 32 H 3.128339 4.456548 5.220773 6.623069 7.623292 33 H 1.080487 2.867039 3.580544 4.883184 5.917527 34 H 4.326827 2.644620 1.931329 2.507981 3.107115 35 H 4.933357 2.744578 2.164614 1.092171 2.154603 36 H 8.153275 5.766488 5.886865 4.952380 5.664554 37 H 8.588693 6.546995 6.816539 6.306903 7.048966 38 H 10.049040 8.333757 8.556337 8.272493 8.869292 39 H 8.581162 7.288578 6.952885 7.078242 7.222973 40 H 6.822784 5.152601 4.643080 4.617556 4.797646 41 H 3.979966 3.821844 2.729824 3.865832 3.819175 42 H 5.536001 6.119009 5.429691 6.169034 6.063394 43 H 5.047552 5.061105 4.689136 5.087620 5.353324 44 H 2.737432 1.090178 2.183709 2.824581 4.234389 45 H 3.301970 1.089541 2.177438 2.730623 4.176339 46 H 6.050635 4.215427 2.777060 2.167138 1.091028 47 H 6.849810 4.714548 3.512396 2.173207 1.092111 48 H 5.885038 4.246415 2.832494 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403679 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540147 4.932864 3.762616 2.453797 2.418187 25 C 4.158405 3.753226 2.486497 3.719712 1.397670 26 C 3.869845 6.254709 5.768851 10.311389 6.779081 27 C 4.880529 7.249789 6.575022 10.562599 7.396996 28 C 6.130258 8.536177 7.923466 11.900653 8.774657 29 C 6.575739 8.987571 8.560701 12.938550 9.562236 30 C 5.867738 8.211904 7.964556 12.743818 9.100193 31 C 4.528019 6.853829 6.612098 11.496483 7.769608 32 H 6.742761 7.914501 7.011109 8.798153 7.081426 33 H 5.746390 7.658075 7.228182 11.255299 8.074459 34 H 2.474106 4.225375 3.211215 7.113472 3.810183 35 H 2.119766 4.262938 4.330782 9.802266 5.703119 36 H 3.490692 1.079139 2.203808 6.596899 2.931258 37 H 4.821505 2.743978 2.723854 4.582883 2.157278 38 H 6.860835 5.069337 4.645773 2.670527 3.401931 39 H 6.182215 5.870256 4.631731 2.672863 3.401049 40 H 3.778542 4.019618 2.684243 4.593211 2.146479 41 H 4.904322 7.156602 6.307586 9.811088 6.943517 42 H 7.639392 10.053117 9.636628 13.957839 10.632573 43 H 6.506231 8.763121 8.656876 13.628140 9.867359 44 H 3.400077 5.170451 5.022238 9.879303 6.135979 45 H 2.558891 3.943970 3.543067 8.124862 4.482534 46 H 2.770012 4.799540 4.202640 8.595148 5.103875 47 H 2.686104 4.466794 4.388920 9.434081 5.580478 48 H 3.436651 5.700047 5.408249 10.257252 6.537442 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042194 9.084500 9.045289 7.945187 6.735481 27 C 8.719932 9.630803 9.394183 8.181397 7.095204 28 C 10.100121 11.012926 10.754789 9.521524 8.457579 29 C 10.849753 11.861607 11.730247 10.552626 9.408176 30 C 10.321272 11.431537 11.461760 10.378843 9.147443 31 C 8.966263 10.098750 10.187352 9.154948 7.893512 32 H 7.840330 8.276804 8.007510 7.256978 6.763307 33 H 9.082918 10.036297 10.088899 9.190220 8.144466 34 H 5.130287 6.017338 5.859951 4.746450 3.564706 35 H 6.797621 8.066600 8.396720 7.543983 6.170926 36 H 2.929307 4.245969 5.259983 5.268292 4.272709 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285351 9.081956 8.713673 7.448303 6.463004 42 H 11.926870 12.928195 12.768846 11.571003 10.447683 43 H 11.040678 12.203097 12.317373 11.281494 10.017636 44 H 7.090722 8.244594 8.557839 7.787053 6.556664 45 H 5.413403 6.511694 6.812651 6.099661 4.913859 46 H 6.457837 7.445106 7.323658 6.167778 4.937646 47 H 6.776724 7.932027 8.084696 7.119823 5.807989 48 H 7.837830 8.941689 8.944260 7.835613 6.553099 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660978 5.655541 6.493286 7.263065 7.268232 33 H 3.139882 3.619078 4.026091 4.049355 3.616201 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758636 4.033982 4.985815 5.040567 4.088534 36 H 7.308524 8.324964 9.605878 10.026600 9.206677 37 H 8.337275 9.154986 10.520293 11.155496 10.503020 38 H 10.059575 10.651282 12.034956 12.853452 12.376997 39 H 8.172583 8.225672 9.514341 10.638506 10.605615 40 H 5.921370 6.165199 7.505954 8.506554 8.338134 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726122 3.969154 4.899081 4.952542 4.021225 45 H 3.460110 4.490118 5.708638 6.124917 5.416836 46 H 3.319209 3.651109 4.734087 5.440782 5.224101 47 H 4.011040 4.727885 5.640798 5.965558 5.414584 48 H 2.674016 3.196304 3.933210 4.245559 3.861647 31 32 33 34 35 31 C 0.000000 32 H 6.516390 0.000000 33 H 3.128582 4.158446 0.000000 34 H 4.437025 4.934869 4.911520 0.000000 35 H 2.822058 7.124888 4.814847 3.506071 0.000000 36 H 7.851668 8.718837 8.589384 5.264570 5.207348 37 H 9.126901 8.298024 9.263216 5.657324 6.806055 38 H 11.029184 9.025787 10.875286 7.038953 8.934046 39 H 9.456519 7.310844 9.459530 5.028759 8.083670 40 H 7.142061 6.411517 7.557772 2.781606 5.630650 41 H 3.363022 5.300999 4.159866 3.175947 4.518451 42 H 3.383933 8.049189 4.813698 6.931871 6.047469 43 H 2.131760 8.058590 4.140115 6.556103 4.556135 44 H 2.785543 5.155752 2.705619 3.635896 2.578559 45 H 4.092610 4.583712 3.796953 2.550767 3.021602 46 H 4.245172 7.382252 6.227264 2.679906 3.059485 47 H 4.435594 8.574534 6.849004 3.916085 2.519362 48 H 3.077755 7.890651 5.746831 3.777889 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318222 0.000000 38 H 4.710399 2.458444 0.000000 39 H 6.280018 4.949500 4.293819 0.000000 40 H 4.740662 4.289741 4.949694 2.472888 0.000000 41 H 8.232532 8.831820 10.124644 7.389886 5.487402 42 H 11.088045 12.237915 13.925113 11.616297 9.525971 43 H 9.708394 11.138150 13.116472 11.561532 9.251109 44 H 6.066304 7.098703 9.049554 8.302176 6.116820 45 H 4.852503 5.510532 7.327805 6.672199 4.604564 46 H 5.807948 6.890394 8.470661 6.393366 4.055643 47 H 5.354500 6.961463 8.862521 7.537741 5.147849 48 H 6.693430 8.112302 9.930208 8.103165 5.716240 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458667 5.951112 4.496254 0.000000 45 H 4.572979 7.182441 6.060083 1.771719 0.000000 46 H 3.492035 6.395906 6.057943 4.764046 4.401442 47 H 4.896173 6.880265 5.993623 4.925796 4.822365 48 H 3.557665 5.141866 4.557525 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308884 0.0724174 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5201272093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000020 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3450 1083. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2207 1159. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 -0.000000203 -0.000000630 -0.000000554 2 9 0.000000072 -0.000000083 -0.000000104 3 9 0.000000742 0.000000824 0.000000355 4 8 0.000000253 0.000000067 0.000000230 5 7 -0.000000354 0.000000078 0.000000303 6 7 -0.000000507 0.000000365 0.000000887 7 7 -0.000000365 0.000000436 0.000000796 8 7 -0.000000122 -0.000000055 -0.000000372 9 7 -0.000000453 -0.000000046 -0.000000006 10 6 -0.000000510 0.000000262 0.000000389 11 6 -0.000000463 0.000000204 0.000000661 12 6 -0.000000058 -0.000000101 0.000000036 13 6 -0.000000115 0.000000133 0.000000057 14 6 0.000000388 0.000000097 -0.000000212 15 6 0.000000335 -0.000000052 -0.000000348 16 6 0.000000180 -0.000000527 -0.000000292 17 6 -0.000000230 -0.000000615 -0.000000547 18 6 -0.000000089 -0.000000449 -0.000000273 19 6 -0.000000166 -0.000000383 0.000000223 20 6 -0.000000206 -0.000000332 -0.000000286 21 6 -0.000000380 -0.000000612 -0.000000264 22 6 -0.000000596 -0.000000389 -0.000000252 23 6 -0.000000252 -0.000000238 -0.000000077 24 6 -0.000000190 -0.000000008 -0.000000141 25 6 0.000000027 -0.000000107 -0.000000119 26 6 0.000000287 0.000000255 0.000000060 27 6 0.000000503 0.000000386 0.000000198 28 6 0.000000423 0.000000651 0.000000318 29 6 0.000000602 0.000000526 0.000000106 30 6 0.000000388 0.000000266 0.000000123 31 6 0.000000227 0.000000232 -0.000000055 32 1 -0.000000602 0.000000454 0.000000868 33 1 -0.000000245 0.000000335 0.000000418 34 1 0.000000190 0.000000106 -0.000000019 35 1 0.000000087 -0.000000170 -0.000000346 36 1 -0.000000316 -0.000000762 -0.000000624 37 1 -0.000000510 -0.000000713 -0.000000333 38 1 -0.000000603 -0.000000617 -0.000000179 39 1 0.000000100 0.000000105 0.000000072 40 1 0.000000154 0.000000012 -0.000000057 41 1 0.000000417 0.000000568 0.000000269 42 1 0.000000632 0.000000648 0.000000268 43 1 0.000000314 0.000000236 0.000000020 44 1 -0.000000263 -0.000000092 0.000000017 45 1 -0.000000391 -0.000000166 0.000000100 46 1 0.000000623 0.000000082 -0.000000303 47 1 0.000000610 -0.000000194 -0.000000597 48 1 0.000000634 0.000000015 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000887 RMS 0.000000377 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 0.000000076 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 120 DE= -9.09D-13 DEPred=-2.37D-11 R= 3.84D-02 Trust test= 3.84D-02 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00171 0.00277 0.00345 0.00476 0.00790 Eigenvalues --- 0.01018 0.01240 0.01452 0.01641 0.01698 Eigenvalues --- 0.01829 0.01951 0.02017 0.02113 0.02125 Eigenvalues --- 0.02177 0.02183 0.02212 0.02219 0.02233 Eigenvalues --- 0.02239 0.02247 0.02253 0.02264 0.02277 Eigenvalues --- 0.02287 0.02303 0.02305 0.02321 0.02363 Eigenvalues --- 0.02517 0.02625 0.02827 0.03320 0.03576 Eigenvalues --- 0.04329 0.04533 0.05033 0.05348 0.05488 Eigenvalues --- 0.05622 0.05769 0.06009 0.06290 0.06500 Eigenvalues --- 0.07355 0.08257 0.09128 0.09562 0.12803 Eigenvalues --- 0.15142 0.15780 0.15915 0.15983 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16021 Eigenvalues --- 0.16033 0.16080 0.16275 0.17078 0.17696 Eigenvalues --- 0.19089 0.19781 0.21488 0.22038 0.22293 Eigenvalues --- 0.22609 0.23011 0.23094 0.23616 0.23670 Eigenvalues --- 0.24146 0.24671 0.24919 0.24993 0.25079 Eigenvalues --- 0.25227 0.25522 0.25894 0.25981 0.27026 Eigenvalues --- 0.27624 0.28946 0.29557 0.30564 0.31102 Eigenvalues --- 0.32818 0.34275 0.34478 0.34532 0.34612 Eigenvalues --- 0.34739 0.35034 0.35063 0.35242 0.35480 Eigenvalues --- 0.35532 0.35568 0.35593 0.35612 0.35668 Eigenvalues --- 0.35848 0.35976 0.36105 0.36641 0.38068 Eigenvalues --- 0.39303 0.40244 0.40729 0.42616 0.42837 Eigenvalues --- 0.43416 0.44247 0.45253 0.46107 0.47015 Eigenvalues --- 0.47195 0.47304 0.47728 0.47852 0.48085 Eigenvalues --- 0.48397 0.48807 0.50438 0.52147 0.52527 Eigenvalues --- 0.53192 0.53979 0.55630 0.59839 0.63504 Eigenvalues --- 0.65519 1.23838 1.32307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.15242698D-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= 1.70720151D-03 Quartic linear search produced a step of -0.47045. Iteration 1 RMS(Cart)= 0.00003948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18623 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 -0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06391 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 -0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 -0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 -0.00000 0.00000 0.00000 2.10700 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96172 0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20805 -0.00000 -0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 0.00000 -0.00000 0.00000 0.00000 1.85277 A18 1.92415 0.00000 -0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92442 A23 1.86680 0.00000 -0.00000 0.00000 0.00000 1.86680 A24 1.91367 0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 -0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 0.00000 -0.00000 0.00000 0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 -0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 -0.00000 0.00000 0.00000 1.88901 A39 1.98293 0.00000 -0.00000 0.00000 0.00000 1.98293 A40 2.13722 0.00000 -0.00000 0.00000 0.00000 2.13722 A41 2.16270 -0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 -0.00000 -0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 -0.00000 -0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 -0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 -0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 0.00000 0.00000 0.00000 0.00000 2.09075 A55 2.10104 0.00000 -0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 -0.00000 -0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A58 2.09651 0.00000 0.00000 0.00000 0.00000 2.09652 A59 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 -0.00000 -0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 -0.00000 -0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 0.00000 -0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 -0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 -0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 0.00000 -0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 -0.00000 -0.00000 -0.00000 -0.00000 2.06293 A76 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A78 2.07881 0.00000 0.00000 0.00000 0.00000 2.07881 A79 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A80 2.08037 -0.00000 -0.00000 -0.00000 -0.00000 2.08037 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 0.00000 -0.00000 0.00000 0.00000 2.05299 A83 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A84 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 A85 3.14369 -0.00000 -0.00000 0.00000 0.00000 3.14369 D1 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D2 3.11414 -0.00000 -0.00000 0.00000 -0.00000 3.11414 D3 0.00716 0.00000 -0.00000 0.00000 0.00000 0.00716 D4 -3.11222 -0.00000 -0.00000 -0.00000 -0.00000 -3.11223 D5 1.22002 0.00000 -0.00000 0.00001 0.00001 1.22003 D6 -0.89177 -0.00000 -0.00000 0.00001 0.00001 -0.89176 D7 -2.98790 -0.00000 -0.00000 0.00001 0.00001 -2.98789 D8 0.00234 -0.00000 -0.00000 -0.00000 -0.00000 0.00233 D9 3.11247 -0.00000 -0.00000 -0.00001 -0.00001 3.11246 D10 -0.00368 0.00000 0.00000 0.00000 0.00000 -0.00367 D11 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D12 -3.11006 0.00000 0.00001 0.00001 0.00001 -3.11005 D13 0.03827 0.00000 0.00001 0.00000 0.00001 0.03827 D14 -1.58198 -0.00000 -0.00001 0.00000 -0.00001 -1.58198 D15 2.55836 0.00000 -0.00001 0.00000 -0.00000 2.55836 D16 0.51661 -0.00000 -0.00001 0.00000 -0.00000 0.51661 D17 1.52098 -0.00000 -0.00001 -0.00000 -0.00001 1.52097 D18 -0.62187 -0.00000 -0.00001 0.00000 -0.00001 -0.62188 D19 -2.66362 -0.00000 -0.00001 0.00000 -0.00001 -2.66363 D20 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D21 3.13415 0.00000 -0.00000 0.00000 0.00000 3.13415 D22 -0.00178 -0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D24 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D25 3.13777 0.00000 0.00000 0.00000 0.00000 3.13777 D26 -0.00613 0.00000 -0.00000 0.00000 0.00000 -0.00612 D27 -3.12042 0.00000 0.00000 -0.00000 0.00000 -3.12042 D28 0.01198 0.00000 0.00000 -0.00000 -0.00000 0.01197 D29 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13967 D30 0.89625 0.00000 -0.00001 0.00002 0.00001 0.89626 D31 3.01448 0.00000 -0.00001 0.00002 0.00001 3.01449 D32 -1.15065 0.00000 -0.00001 0.00002 0.00001 -1.15064 D33 3.02708 -0.00000 -0.00001 0.00001 0.00001 3.02708 D34 -1.13787 -0.00000 -0.00001 0.00002 0.00001 -1.13786 D35 0.98018 -0.00000 -0.00001 0.00001 0.00001 0.98019 D36 -1.16549 -0.00000 -0.00001 0.00001 0.00001 -1.16549 D37 0.95274 -0.00000 -0.00001 0.00002 0.00001 0.95275 D38 3.07080 -0.00000 -0.00001 0.00001 0.00001 3.07080 D39 -1.04190 0.00000 -0.00000 0.00000 -0.00000 -1.04190 D40 1.08789 -0.00000 -0.00000 -0.00000 -0.00000 1.08789 D41 -3.13038 0.00000 -0.00000 0.00000 -0.00000 -3.13039 D42 3.12659 -0.00000 -0.00000 -0.00000 -0.00000 3.12659 D43 -1.02680 -0.00000 -0.00000 -0.00000 -0.00001 -1.02681 D44 1.03811 -0.00000 -0.00000 -0.00000 -0.00000 1.03810 D45 1.01736 0.00000 -0.00000 0.00000 0.00000 1.01736 D46 -3.13603 -0.00000 -0.00000 0.00000 -0.00000 -3.13603 D47 -1.07112 0.00000 -0.00000 0.00000 -0.00000 -1.07113 D48 -0.01728 0.00000 0.00000 -0.00000 -0.00000 -0.01728 D49 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D50 2.06179 -0.00000 0.00000 0.00000 0.00000 2.06179 D51 -1.06103 -0.00000 0.00000 -0.00000 -0.00000 -1.06103 D52 -2.11156 0.00000 0.00000 -0.00000 -0.00000 -2.11157 D53 1.04880 0.00000 0.00000 -0.00000 -0.00000 1.04879 D54 0.99815 -0.00000 -0.00000 -0.00001 -0.00001 0.99815 D55 3.09382 -0.00000 -0.00000 -0.00001 -0.00001 3.09381 D56 -1.09639 -0.00000 -0.00000 -0.00000 -0.00001 -1.09640 D57 -1.14602 -0.00000 -0.00000 -0.00000 -0.00001 -1.14602 D58 0.94965 -0.00000 -0.00000 -0.00001 -0.00001 0.94964 D59 3.04262 -0.00000 -0.00000 -0.00000 -0.00001 3.04262 D60 3.07459 0.00000 -0.00000 -0.00000 -0.00001 3.07458 D61 -1.11292 0.00000 -0.00000 -0.00001 -0.00001 -1.11293 D62 0.98005 0.00000 -0.00000 -0.00000 -0.00001 0.98004 D63 2.37880 0.00000 0.00001 -0.00003 -0.00001 2.37879 D64 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0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 -0.00000 -0.00000 -0.00000 3.13659 D105 -0.01440 0.00000 -0.00000 0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 -0.00000 0.00000 0.00000 3.12376 D107 -3.13786 0.00000 -0.00000 -0.00000 -0.00000 -3.13786 D108 0.00031 0.00000 -0.00000 0.00000 0.00000 0.00031 D109 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D115 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.047773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972930 7.928271 6.664864 2 9 0 -2.016156 10.804497 2.820267 3 9 0 2.344746 9.414220 -0.075969 4 8 0 1.087837 8.427479 4.442869 5 7 0 1.127856 11.183950 5.098850 6 7 0 2.113241 10.903803 5.981197 7 7 0 2.743669 12.571528 4.596138 8 7 0 -0.486053 7.382801 6.488536 9 7 0 3.760010 4.253222 12.002131 10 6 0 3.054918 11.759086 5.639400 11 6 0 1.526672 12.177271 4.283502 12 6 0 -0.105709 10.428704 5.104395 13 6 0 -0.056815 9.192880 4.166638 14 6 0 -1.345875 8.330528 4.365794 15 6 0 -1.351000 7.105466 3.440820 16 6 0 -1.469445 7.876138 5.796985 17 6 0 -2.189786 7.237018 8.030599 18 6 0 -0.870080 7.019995 7.764941 19 6 0 2.981379 4.724834 11.288165 20 6 0 0.124256 6.439268 8.684721 21 6 0 -0.111599 6.383491 10.062093 22 6 0 0.818859 5.820864 10.917629 23 6 0 2.013427 5.307942 10.404193 24 6 0 2.263996 5.367322 9.031243 25 6 0 1.324893 5.929132 8.183010 26 6 0 0.055944 9.654891 2.717225 27 6 0 1.166458 9.314374 1.949510 28 6 0 1.262925 9.758368 0.642238 29 6 0 0.289391 10.541611 0.048762 30 6 0 -0.823591 10.889350 0.803616 31 6 0 -0.916895 10.443646 2.108419 32 1 0 3.998567 11.804372 6.164242 33 1 0 0.904251 12.576090 3.495475 34 1 0 0.953516 8.014725 5.316083 35 1 0 -2.208336 8.957933 4.130502 36 1 0 -2.739649 7.013141 8.931748 37 1 0 -1.023525 6.799231 10.475498 38 1 0 0.630508 5.783430 11.984225 39 1 0 3.191729 4.971181 8.635003 40 1 0 1.514476 5.971105 7.117723 41 1 0 1.950185 8.707158 2.381149 42 1 0 0.405467 10.868349 -0.977353 43 1 0 -1.620075 11.499954 0.395482 44 1 0 -0.926506 11.086838 4.818666 45 1 0 -0.258413 10.105068 6.133492 46 1 0 -0.459419 6.501165 3.614726 47 1 0 -2.233406 6.489515 3.627018 48 1 0 -1.363270 7.411806 2.393504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895817 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655781 4.232945 4.793055 0.000000 5 N 5.465189 3.901376 5.602813 2.833733 0.000000 6 N 5.932143 5.201275 6.241932 3.090321 1.352037 7 N 7.649769 5.378852 5.652992 4.465245 2.188366 8 N 2.552095 5.244561 7.431879 2.784463 4.357139 9 N 9.344778 12.672408 13.210578 9.039213 10.130079 10 C 7.215377 5.880012 6.218375 4.049777 2.082437 11 C 6.631086 4.071510 5.225771 3.778745 1.345561 12 C 4.111956 3.001378 5.819801 2.422203 1.446412 13 C 4.042783 2.872115 4.880185 1.404411 2.497362 14 C 2.845144 2.993067 5.875741 2.436861 3.846912 15 C 3.701639 3.809245 5.599705 2.949534 5.052506 16 C 1.736778 4.211299 7.169752 2.945725 4.263213 17 C 1.719411 6.317010 9.540369 5.003181 5.931288 18 C 2.541085 6.331331 8.806095 4.104950 5.332758 19 C 8.190892 11.560405 12.310126 8.009567 9.135828 20 C 3.986165 7.617639 9.514758 4.782759 6.031392 21 C 4.702629 8.695785 10.862746 6.098541 7.015300 22 C 6.074935 9.921753 11.666180 6.984934 7.919366 23 C 6.761099 10.196352 11.260777 6.791584 7.966076 24 C 6.291550 9.298323 9.966204 5.639246 7.112502 25 C 4.977209 7.980653 9.022011 4.504064 6.096227 26 C 5.266797 2.371879 3.619181 2.355672 3.026409 27 C 6.425759 3.620458 2.345400 2.647566 3.662669 28 C 7.587078 4.073152 1.343353 4.030721 4.681016 29 C 7.825925 3.614678 2.347564 4.941179 5.159361 30 C 6.909550 2.344417 3.603892 4.791506 4.726941 31 C 5.596033 1.358424 4.058272 3.678795 3.697531 32 H 7.992280 6.954050 6.883908 4.779004 3.124254 33 H 6.832260 3.481841 4.982736 4.259369 2.135150 34 H 4.152549 4.778167 5.741806 0.975147 3.181441 35 H 2.840387 2.272322 6.215558 3.353164 4.125897 36 H 2.455737 7.228280 10.618627 6.066303 6.858889 37 H 4.426719 8.696553 11.380549 6.595578 7.263783 38 H 6.773529 10.779335 12.711000 8.004511 8.764779 39 H 7.115395 9.744783 9.815244 5.826350 7.440594 40 H 4.916543 7.368526 8.018329 3.656589 5.603488 41 H 6.572210 4.508161 2.587092 2.252233 3.767840 42 H 8.857827 4.504470 2.586076 5.983500 6.127127 43 H 7.341136 2.553452 4.504704 5.757970 5.456432 44 H 4.191998 2.293611 6.120147 3.357230 2.075653 45 H 3.519858 3.815275 6.768391 2.735854 2.038679 46 H 4.202108 4.644703 5.474529 2.605860 5.162416 47 H 3.441719 4.395125 6.574610 3.930900 5.958363 48 H 4.593720 3.481199 4.884398 3.352523 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405812 6.398059 0.000000 9 N 9.121059 11.183733 7.630402 0.000000 10 C 1.317228 1.358430 5.693099 9.865064 0.000000 11 C 2.201807 1.316914 5.648025 11.285193 2.085396 12 C 2.432743 3.601246 3.367200 10.032902 3.470693 13 C 3.305907 4.409358 2.975204 10.018149 4.293870 14 C 4.603993 5.896059 2.478612 10.050280 5.722243 15 C 5.734270 6.926681 3.180193 10.370813 6.775105 16 C 4.694287 6.421764 1.299494 8.886875 5.964225 17 C 6.013435 8.036884 2.302590 7.750882 7.326244 18 C 5.212093 7.343025 1.381418 6.859048 6.510186 19 C 8.191290 10.315539 6.490324 1.156906 9.021899 20 C 5.585444 7.821921 2.466974 5.385416 6.794353 21 C 6.483582 8.736190 3.729496 4.826091 7.647487 22 C 7.202781 9.446565 4.874352 3.504856 8.253614 23 C 7.133478 9.328796 5.087711 2.591600 8.087349 24 C 6.322826 8.473537 4.253267 3.507912 7.279066 25 C 5.496983 7.681146 2.874704 4.829508 6.591760 26 C 4.055338 4.388730 4.436096 11.362553 4.686213 27 C 4.435897 4.483446 5.202358 11.549760 4.812295 28 C 5.526259 5.073440 6.548392 12.868148 5.673247 29 C 6.217025 5.551817 7.214575 13.945324 6.354968 30 C 5.952524 5.471590 6.687910 13.800519 6.259719 31 C 4.938814 4.910841 5.360954 12.573000 5.474807 32 H 2.097375 2.149941 6.306130 9.547656 1.080732 33 H 3.230637 2.143582 6.153179 12.238819 3.144723 34 H 3.183411 4.948476 1.961207 8.168754 4.305887 35 H 5.087977 6.147946 3.317774 10.941572 6.150210 36 H 6.884297 8.930843 3.344343 7.699998 8.181721 37 H 6.847302 9.059693 4.065132 5.629829 8.038762 38 H 8.028266 10.253173 5.831577 3.483625 9.046714 39 H 6.588006 8.618495 4.893803 3.489406 7.420782 40 H 5.097227 7.171812 2.528019 5.643668 6.169208 41 H 4.220447 4.524284 4.955785 10.755292 4.599010 42 H 7.165135 6.279475 8.287542 14.949243 7.182926 43 H 6.744868 6.151101 7.440582 14.702881 7.030034 44 H 3.259608 3.965351 4.086852 10.966490 4.120347 45 H 2.507173 4.178443 2.754744 9.210470 3.736050 46 H 5.621564 6.933415 3.006123 9.654293 6.640452 47 H 6.627325 7.918419 3.469797 10.538717 7.732040 48 H 6.095220 6.952789 4.188035 11.338005 6.996790 11 12 13 14 15 11 C 0.000000 12 C 2.529035 0.000000 13 C 3.380485 1.552108 0.000000 14 C 4.801638 2.546740 1.563646 0.000000 15 C 5.891886 3.919457 2.561060 1.535051 0.000000 16 C 5.455923 2.975744 2.527324 1.506668 2.481830 17 C 7.229032 4.805508 4.827541 3.916471 4.667649 18 C 6.668009 4.391135 4.281427 3.673974 4.351623 19 C 10.330552 8.961209 8.939251 8.924426 9.274576 20 C 7.366287 5.365373 5.294171 4.938754 5.488051 21 C 8.345294 6.398636 6.530854 6.145096 6.774852 22 C 9.215018 7.475340 7.596918 7.342413 7.890575 23 C 9.213440 7.668168 7.634510 7.542095 7.939713 24 C 8.334273 6.830317 6.609496 6.601377 6.880565 25 C 7.367912 5.636546 5.356530 5.241264 5.570686 26 C 3.313407 2.514657 1.525440 2.537087 3.000442 27 C 3.711260 3.579586 2.535116 3.621905 3.666180 28 C 4.379436 4.715226 3.805639 4.765441 4.658600 29 C 4.705239 5.072305 4.346935 5.118569 5.099415 30 C 4.392276 4.384547 3.843940 4.416951 4.642282 31 C 3.702359 3.103888 2.557425 3.121703 3.620384 32 H 3.128338 4.456548 5.220769 6.623070 7.623294 33 H 1.080487 2.867038 3.580532 4.883166 5.917505 34 H 4.326837 2.644629 1.931331 2.507983 3.107115 35 H 4.933339 2.744572 2.164613 1.092171 2.154605 36 H 8.153277 5.766485 5.886861 4.952379 5.664553 37 H 8.588809 6.547076 6.816582 6.306922 7.048952 38 H 10.049152 8.333825 8.556367 8.272502 8.869268 39 H 8.581125 7.288542 6.952846 7.078221 7.222957 40 H 6.822716 5.152541 4.643026 4.617532 4.797640 41 H 3.979949 3.821844 2.729826 3.865835 3.819182 42 H 5.535970 6.119007 5.429691 6.169031 6.063391 43 H 5.047521 5.061100 4.689135 5.087614 5.353317 44 H 2.737431 1.090179 2.183707 2.824572 4.234381 45 H 3.301972 1.089541 2.177439 2.730626 4.176343 46 H 6.050620 4.215423 2.777054 2.167136 1.091028 47 H 6.849798 4.714547 3.512396 2.173208 1.092111 48 H 5.885025 4.246418 2.832500 2.175841 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432364 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607856 5.702158 0.000000 20 C 3.597707 2.533589 1.473751 4.228517 0.000000 21 C 4.718355 3.028917 2.501466 3.717649 1.398531 22 C 5.973397 4.403678 3.772249 2.452565 2.418837 23 C 6.320790 5.198296 4.267480 1.434696 2.793823 24 C 5.540141 4.932872 3.762616 2.453798 2.418188 25 C 4.158398 3.753235 2.486498 3.719713 1.397671 26 C 3.869845 6.254707 5.768851 10.311385 6.779079 27 C 4.880530 7.249788 6.575021 10.562590 7.396992 28 C 6.130257 8.536176 7.923465 11.900643 8.774653 29 C 6.575738 8.987568 8.560700 12.938543 9.562233 30 C 5.867735 8.211900 7.964554 12.743815 9.100191 31 C 4.528016 6.853826 6.612097 11.496482 7.769607 32 H 6.742778 7.914526 7.011150 8.798246 7.081486 33 H 5.746384 7.658074 7.228194 11.255341 8.074482 34 H 2.474108 4.225373 3.211214 7.113465 3.810179 35 H 2.119766 4.262939 4.330784 9.802266 5.703120 36 H 3.490691 1.079139 2.203809 6.596909 2.931264 37 H 4.821520 2.743967 2.723858 4.582882 2.157280 38 H 6.860842 5.069333 4.645773 2.670528 3.401931 39 H 6.182205 5.870266 4.631731 2.672864 3.401049 40 H 3.778529 4.019632 2.684245 4.593211 2.146479 41 H 4.904325 7.156603 6.307586 9.811076 6.943513 42 H 7.639390 10.053114 9.636626 13.957831 10.632569 43 H 6.506225 8.763116 8.656873 13.628139 9.867356 44 H 3.400072 5.170445 5.022245 9.879326 6.135992 45 H 2.558898 3.943973 3.543083 8.124890 4.482555 46 H 2.770011 4.799540 4.202632 8.595121 5.103857 47 H 2.686098 4.466787 4.388904 9.434048 5.580454 48 H 3.436650 5.700046 5.408243 10.257231 6.537430 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781852 2.419209 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384573 0.000000 26 C 8.042214 9.084516 9.045286 7.945160 6.735453 27 C 8.719948 9.630815 9.394175 8.181367 7.095174 28 C 10.100137 11.012937 10.754781 9.521493 8.457549 29 C 10.849772 11.861622 11.730241 10.552597 9.408147 30 C 10.321293 11.431555 11.461757 10.378817 9.147415 31 C 8.966286 10.098769 10.187351 9.154924 7.893485 32 H 7.840450 8.276932 8.007594 7.256999 6.763313 33 H 9.082989 10.036371 10.088936 9.190211 8.144445 34 H 5.130302 6.017348 5.859945 4.746421 3.564673 35 H 6.797634 8.066611 8.396721 7.543972 6.170913 36 H 2.929298 4.245966 5.259993 5.268309 4.272726 37 H 1.084137 2.132383 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083800 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285365 9.081965 8.713662 7.448271 6.462972 42 H 11.926888 12.928209 12.768839 11.570973 10.447653 43 H 11.040699 12.203115 12.317371 11.281469 10.017608 44 H 7.090774 8.244643 8.557859 7.787039 6.556641 45 H 5.413464 6.511750 6.812676 6.099651 4.913840 46 H 6.457813 7.445078 7.323633 6.167758 4.937632 47 H 6.776687 7.931987 8.084665 7.119803 5.807976 48 H 7.837816 8.941672 8.944242 7.835596 6.553085 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426562 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660960 5.655519 6.493257 7.263033 7.268204 33 H 3.139856 3.619053 4.026060 4.049319 3.616163 34 H 3.201538 3.615003 4.998085 5.879702 5.637724 35 H 2.758635 4.033982 4.985814 5.040563 4.088528 36 H 7.308521 8.324962 9.605876 10.026596 9.206672 37 H 8.337317 9.155023 10.520330 11.155536 10.503064 38 H 10.059604 10.651306 12.034980 12.853479 12.377028 39 H 8.172539 8.225623 9.514291 10.638459 10.605571 40 H 5.921316 6.165143 7.505900 8.506502 8.338084 41 H 2.144597 1.081320 2.145036 3.400513 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377233 2.164415 1.083419 44 H 2.726121 3.969154 4.899081 4.952541 4.021221 45 H 3.460110 4.490118 5.708637 6.124916 5.416835 46 H 3.319202 3.651105 4.734081 5.440775 5.224092 47 H 4.011042 4.727889 5.640802 5.965560 5.414585 48 H 2.674022 3.196313 3.933215 4.245561 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516367 0.000000 33 H 3.128548 4.158444 0.000000 34 H 4.437026 4.934889 4.911526 0.000000 35 H 2.822053 7.124883 4.814822 3.506074 0.000000 36 H 7.851664 8.718861 8.589382 5.264568 5.207348 37 H 9.126946 8.298178 9.263322 5.657356 6.806082 38 H 11.029216 9.025950 10.875387 7.038972 8.934062 39 H 9.456477 7.310824 9.459490 5.028716 8.083652 40 H 7.142011 6.411462 7.557704 2.781540 5.630627 41 H 3.363022 5.300980 4.159847 3.175949 4.518454 42 H 3.383933 8.049154 4.813663 6.931873 6.047465 43 H 2.131759 8.058560 4.140077 6.556104 4.556127 44 H 2.785539 5.155751 2.705619 3.635902 2.578545 45 H 4.092609 4.583717 3.796956 2.550776 3.021603 46 H 4.245162 7.382254 6.227241 2.679900 3.059485 47 H 4.435594 8.574538 6.848985 3.916080 2.519368 48 H 3.077755 7.890652 5.746809 3.777893 2.474229 36 37 38 39 40 36 H 0.000000 37 H 2.318190 0.000000 38 H 4.710388 2.458441 0.000000 39 H 6.280040 4.949500 4.293819 0.000000 40 H 4.740687 4.289743 4.949693 2.472886 0.000000 41 H 8.232532 8.831853 10.124663 7.389834 5.487346 42 H 11.088042 12.237955 13.925140 11.616249 9.525920 43 H 9.708387 11.138195 13.116505 11.561489 9.251059 44 H 6.066296 7.098784 9.049622 8.302141 6.116763 45 H 4.852503 5.510623 7.327879 6.672168 4.604508 46 H 5.807951 6.890374 8.470631 6.393349 4.055639 47 H 5.354496 6.961424 8.862475 7.537728 5.147853 48 H 6.693429 8.112294 9.930191 8.103146 5.716230 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527137 0.000000 44 H 4.458667 5.951111 4.496249 0.000000 45 H 4.572979 7.182440 6.060081 1.771719 0.000000 46 H 3.492036 6.395899 6.057933 4.764036 4.401443 47 H 4.896179 6.880267 5.993621 4.925789 4.822368 48 H 3.557678 5.141867 4.557520 4.424708 4.739396 46 47 48 46 H 0.000000 47 H 1.774068 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308886 0.0724172 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5206143522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000068 0.000000 0.000007 Rot= 1.000000 0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 4.59D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1334 711. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 -0.000000158 -0.000000829 -0.000000696 2 9 -0.000000014 0.000000146 -0.000000293 3 9 0.000000739 0.000000823 0.000000440 4 8 0.000000004 0.000000420 -0.000000251 5 7 -0.000000359 0.000000230 0.000000688 6 7 -0.000000484 0.000000274 -0.000000150 7 7 -0.000000229 0.000000525 0.000000918 8 7 0.000000248 -0.000000399 0.000000112 9 7 0.000000021 -0.000000249 0.000000453 10 6 -0.000000095 0.000000479 0.000001236 11 6 -0.000000340 0.000000225 0.000000215 12 6 -0.000000547 0.000000057 0.000000308 13 6 0.000000139 0.000000051 -0.000000068 14 6 -0.000000373 -0.000000368 -0.000000463 15 6 0.000000856 -0.000000109 -0.000000493 16 6 0.000000332 0.000000249 -0.000000473 17 6 -0.000000014 -0.000000720 -0.000000429 18 6 -0.000000298 -0.000000343 -0.000000379 19 6 -0.000000918 -0.000000058 -0.000000493 20 6 -0.000000251 -0.000000413 -0.000000176 21 6 -0.000000494 -0.000000391 -0.000000356 22 6 -0.000000115 -0.000000673 0.000000115 23 6 -0.000000343 -0.000000132 -0.000000104 24 6 0.000000303 -0.000000282 0.000000199 25 6 -0.000000294 -0.000000090 -0.000000079 26 6 0.000000350 -0.000000033 0.000000117 27 6 0.000000074 0.000000662 0.000000302 28 6 0.000000752 0.000000583 0.000000152 29 6 0.000000384 0.000000505 0.000000445 30 6 0.000000261 0.000000405 -0.000000096 31 6 0.000000298 -0.000000106 0.000000086 32 1 -0.000000548 0.000000443 0.000000908 33 1 -0.000000372 0.000000198 0.000000630 34 1 -0.000000307 0.000000298 -0.000000015 35 1 0.000000415 -0.000000462 -0.000000259 36 1 -0.000000280 -0.000000796 -0.000000590 37 1 -0.000000481 -0.000000662 -0.000000497 38 1 -0.000000555 -0.000000568 -0.000000343 39 1 -0.000000116 0.000000141 0.000000128 40 1 0.000000033 0.000000002 -0.000000086 41 1 0.000000536 0.000000394 0.000000242 42 1 0.000000651 0.000000670 0.000000180 43 1 0.000000435 0.000000216 -0.000000044 44 1 -0.000000201 -0.000000185 0.000000179 45 1 -0.000000202 -0.000000190 -0.000000077 46 1 0.000000485 0.000000002 -0.000000354 47 1 0.000000500 -0.000000135 -0.000000570 48 1 0.000000572 0.000000194 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001236 RMS 0.000000415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000814 RMS 0.000000180 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 121 DE= 6.28D-11 DEPred=-2.05D-11 R=-3.06D+00 Trust test=-3.06D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00171 0.00277 0.00345 0.00476 0.00790 Eigenvalues --- 0.01018 0.01240 0.01452 0.01641 0.01698 Eigenvalues --- 0.01829 0.01951 0.02017 0.02113 0.02125 Eigenvalues --- 0.02177 0.02183 0.02212 0.02219 0.02233 Eigenvalues --- 0.02239 0.02247 0.02253 0.02264 0.02277 Eigenvalues --- 0.02287 0.02303 0.02305 0.02321 0.02363 Eigenvalues --- 0.02517 0.02625 0.02827 0.03320 0.03576 Eigenvalues --- 0.04329 0.04533 0.05033 0.05348 0.05488 Eigenvalues --- 0.05622 0.05769 0.06009 0.06290 0.06500 Eigenvalues --- 0.07355 0.08257 0.09128 0.09562 0.12803 Eigenvalues --- 0.15142 0.15780 0.15915 0.15983 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16021 Eigenvalues --- 0.16033 0.16080 0.16275 0.17078 0.17696 Eigenvalues --- 0.19089 0.19781 0.21488 0.22038 0.22293 Eigenvalues --- 0.22609 0.23011 0.23094 0.23616 0.23670 Eigenvalues --- 0.24146 0.24671 0.24919 0.24993 0.25079 Eigenvalues --- 0.25227 0.25522 0.25894 0.25981 0.27026 Eigenvalues --- 0.27624 0.28946 0.29557 0.30564 0.31102 Eigenvalues --- 0.32818 0.34275 0.34478 0.34532 0.34612 Eigenvalues --- 0.34739 0.35034 0.35063 0.35242 0.35480 Eigenvalues --- 0.35532 0.35568 0.35593 0.35612 0.35668 Eigenvalues --- 0.35848 0.35976 0.36105 0.36641 0.38068 Eigenvalues --- 0.39303 0.40244 0.40729 0.42616 0.42837 Eigenvalues --- 0.43416 0.44247 0.45253 0.46107 0.47015 Eigenvalues --- 0.47195 0.47304 0.47728 0.47852 0.48085 Eigenvalues --- 0.48397 0.48807 0.50438 0.52147 0.52527 Eigenvalues --- 0.53192 0.53979 0.55630 0.59839 0.63504 Eigenvalues --- 0.65519 1.23838 1.32307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-4.83857272D-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: 0.17163 0.82837 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 -0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18623 0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06391 -0.00000 -0.00000 0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 0.00000 -0.00000 2.63112 R44 2.63154 0.00000 -0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 -0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.86977 -0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 -0.00000 -0.00000 1.90964 A4 2.10700 -0.00000 -0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 -0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 -0.00000 0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 0.00000 -0.00000 1.96173 A9 2.00845 -0.00000 -0.00000 0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 -0.00000 0.00000 0.00000 1.92950 A13 2.14562 -0.00000 -0.00000 0.00000 -0.00000 2.14562 A14 2.20805 0.00000 0.00000 -0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 -0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 -0.00000 -0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91619 -0.00000 -0.00000 0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 -0.00000 0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 0.00000 -0.00000 1.91854 A22 1.92442 -0.00000 -0.00000 0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91266 0.00000 0.00000 -0.00000 0.00000 1.91267 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 -0.00000 -0.00000 0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 0.00000 0.00000 -0.00000 0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 0.00000 0.00000 -0.00000 0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 0.00000 -0.00000 1.93297 A36 1.89728 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-7.429559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972953 7.928192 6.664831 2 9 0 -2.016161 10.804519 2.820271 3 9 0 2.344729 9.414231 -0.075979 4 8 0 1.087818 8.427464 4.442848 5 7 0 1.127869 11.183909 5.098879 6 7 0 2.113230 10.903735 5.981245 7 7 0 2.743728 12.571450 4.596206 8 7 0 -0.486057 7.382803 6.488524 9 7 0 3.760053 4.253346 12.002152 10 6 0 3.054936 11.758996 5.639471 11 6 0 1.526727 12.177223 4.283542 12 6 0 -0.105712 10.428690 5.104397 13 6 0 -0.056830 9.192874 4.166628 14 6 0 -1.345892 8.330525 4.365781 15 6 0 -1.351029 7.105475 3.440791 16 6 0 -1.469456 7.876118 5.796968 17 6 0 -2.189802 7.236952 8.030568 18 6 0 -0.870086 7.019974 7.764922 19 6 0 2.981411 4.724928 11.288178 20 6 0 0.124259 6.439274 8.684710 21 6 0 -0.111588 6.383529 10.062083 22 6 0 0.818879 5.820930 10.917628 23 6 0 2.013448 5.308005 10.404198 24 6 0 2.264009 5.367354 9.031245 25 6 0 1.324897 5.929136 8.183004 26 6 0 0.055929 9.654896 2.717218 27 6 0 1.166439 9.314376 1.949499 28 6 0 1.262910 9.758381 0.642231 29 6 0 0.289382 10.541638 0.048763 30 6 0 -0.823597 10.889379 0.803620 31 6 0 -0.916904 10.443664 2.108419 32 1 0 3.998574 11.804257 6.164333 33 1 0 0.904330 12.576060 3.495505 34 1 0 0.953500 8.014716 5.316066 35 1 0 -2.208352 8.957936 4.130502 36 1 0 -2.739665 7.013048 8.931710 37 1 0 -1.023514 6.799274 10.475483 38 1 0 0.630535 5.783521 11.984226 39 1 0 3.191743 4.971211 8.635010 40 1 0 1.514473 5.971086 7.117714 41 1 0 1.950162 8.707149 2.381132 42 1 0 0.405460 10.868384 -0.977349 43 1 0 -1.620075 11.499993 0.395492 44 1 0 -0.926492 11.086844 4.818665 45 1 0 -0.258436 10.105045 6.133488 46 1 0 -0.459450 6.501166 3.614684 47 1 0 -2.233437 6.489527 3.626986 48 1 0 -1.363303 7.411829 2.393479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895851 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655786 4.232946 4.793051 0.000000 5 N 5.465222 3.901399 5.602826 2.833720 0.000000 6 N 5.932151 5.201295 6.241969 3.090316 1.352036 7 N 7.649804 5.378896 5.653012 4.465218 2.188366 8 N 2.552095 5.244563 7.431874 2.784454 4.357095 9 N 9.344777 12.672389 13.210569 9.039202 10.129969 10 C 7.215391 5.880046 6.218415 4.049761 2.082438 11 C 6.631133 4.071552 5.225771 3.778718 1.345561 12 C 4.111997 3.001382 5.819801 2.422203 1.446413 13 C 4.042798 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993076 5.875741 2.436859 3.846911 15 C 3.701613 3.809249 5.599701 2.949533 5.052506 16 C 1.736779 4.211312 7.169750 2.945722 4.263204 17 C 1.719412 6.317031 9.540368 5.003183 5.931291 18 C 2.541085 6.331339 8.806091 4.104947 5.332726 19 C 8.190891 11.560390 12.310118 8.009558 9.135725 20 C 3.986165 7.617638 9.514753 4.782754 6.031333 21 C 4.702629 8.695769 10.862733 6.098529 7.015220 22 C 6.074934 9.921734 11.666167 6.984922 7.919272 23 C 6.761097 10.196341 11.260770 6.791576 7.965984 24 C 6.291549 9.298324 9.966206 5.639245 7.112428 25 C 4.977207 7.980660 9.022014 4.504066 6.096170 26 C 5.266810 2.371879 3.619182 2.355670 3.026424 27 C 6.425763 3.620458 2.345400 2.647562 3.662681 28 C 7.587084 4.073153 1.343353 4.030717 4.681033 29 C 7.825937 3.614677 2.347564 4.941176 5.159384 30 C 6.909570 2.344417 3.603893 4.791504 4.726966 31 C 5.596055 1.358424 4.058273 3.678794 3.697554 32 H 7.992282 6.954083 6.883961 4.778990 3.124255 33 H 6.832323 3.481891 4.982711 4.259340 2.135149 34 H 4.152552 4.778167 5.741804 0.975147 3.181408 35 H 2.840390 2.272336 6.215564 3.353163 4.125904 36 H 2.455738 7.228306 10.618626 6.066307 6.858900 37 H 4.426718 8.696528 11.380528 6.595560 7.263701 38 H 6.773530 10.779309 12.710982 8.004494 8.764676 39 H 7.115393 9.744790 9.815253 5.826354 7.440525 40 H 4.916540 7.368547 8.018341 3.656602 5.603453 41 H 6.572208 4.508162 2.587091 2.252229 3.767844 42 H 8.857840 4.504469 2.586076 5.983497 6.127150 43 H 7.341162 2.553452 4.504704 5.757969 5.456459 44 H 4.192066 2.293614 6.120136 3.357229 2.075655 45 H 3.519889 3.815268 6.768395 2.735862 2.038678 46 H 4.202083 4.644706 5.474519 2.605862 5.162412 47 H 3.441678 4.395129 6.574606 3.930899 5.958362 48 H 4.593697 3.481195 4.884397 3.352524 5.268179 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405745 6.398002 0.000000 9 N 9.120912 11.183551 7.630402 0.000000 10 C 1.317228 1.358430 5.693029 9.864871 0.000000 11 C 2.201806 1.316914 5.647982 11.285057 2.085396 12 C 2.432742 3.601248 3.367179 10.032848 3.470694 13 C 3.305910 4.409357 2.975196 10.018132 4.293871 14 C 4.603983 5.896060 2.478615 10.050285 5.722236 15 C 5.734264 6.926680 3.180214 10.370858 6.775100 16 C 4.694259 6.421751 1.299494 8.886875 5.964199 17 C 6.013411 8.036879 2.302590 7.750880 7.326220 18 C 5.212032 7.342976 1.381418 6.859047 6.510120 19 C 8.191150 10.315372 6.490325 1.156906 9.021719 20 C 5.585351 7.821832 2.466975 5.385415 6.794247 21 C 6.483466 8.736075 3.729491 4.826090 7.647354 22 C 7.202648 9.446425 4.874349 3.504856 8.253456 23 C 7.133349 9.328650 5.087712 2.591600 8.087187 24 C 6.322718 8.473412 4.253273 3.507912 7.278928 25 C 5.496895 7.681050 2.874711 4.829508 6.591651 26 C 4.055362 4.388752 4.436091 11.362538 4.686239 27 C 4.435927 4.483461 5.202352 11.549748 4.812325 28 C 5.526296 5.073469 6.548388 12.868136 5.673290 29 C 6.217064 5.551863 7.214573 13.945311 6.355019 30 C 5.952558 5.471642 6.687909 13.800503 6.259768 31 C 4.938841 4.910883 5.360952 12.572983 5.474845 32 H 2.097375 2.149941 6.306050 9.547423 1.080732 33 H 3.230636 2.143582 6.153150 12.238700 3.144724 34 H 3.183374 4.948427 1.961197 8.168745 4.305839 35 H 5.087972 6.147964 3.317773 10.941568 6.150213 36 H 6.884278 8.930847 3.344343 7.699994 8.181703 37 H 6.847185 9.059582 4.065121 5.629829 8.038632 38 H 8.028124 10.253019 5.831571 3.483624 9.046543 39 H 6.587906 8.618369 4.893811 3.489406 7.420646 40 H 5.097166 7.171741 2.528032 5.643668 6.169127 41 H 4.220473 4.524281 4.955777 10.755282 4.599029 42 H 7.165177 6.279525 8.287541 14.949230 7.182981 43 H 6.744903 6.151161 7.440583 14.702864 7.030086 44 H 3.259606 3.965357 4.086848 10.966443 4.120350 45 H 2.507166 4.178442 2.754716 9.210421 3.736046 46 H 5.621557 6.933403 3.006151 9.654351 6.640440 47 H 6.627314 7.918418 3.469825 10.538778 7.732030 48 H 6.095223 6.952796 4.188053 11.338050 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380482 1.552108 0.000000 14 C 4.801644 2.546742 1.563646 0.000000 15 C 5.891888 3.919459 2.561060 1.535051 0.000000 16 C 5.455921 2.975748 2.527325 1.506669 2.481831 17 C 7.229043 4.805528 4.827550 3.916472 4.667642 18 C 6.667978 4.391128 4.281425 3.673976 4.351635 19 C 10.330428 8.961160 8.939235 8.924431 9.274617 20 C 7.366224 5.365349 5.294164 4.938758 5.488077 21 C 8.345209 6.398595 6.530836 6.145093 6.774875 22 C 9.214913 7.475292 7.596900 7.342412 7.890606 23 C 9.213331 7.668125 7.634496 7.542100 7.939750 24 C 8.334182 6.830289 6.609493 6.601389 6.880606 25 C 7.367844 5.636528 5.356532 5.241277 5.570721 26 C 3.313420 2.514659 1.525440 2.537089 3.000439 27 C 3.711261 3.579587 2.535115 3.621904 3.666175 28 C 4.379445 4.715227 3.805638 4.765442 4.658597 29 C 4.705265 5.072307 4.346935 5.118572 5.099413 30 C 4.392314 4.384549 3.843940 4.416957 4.642282 31 C 3.702394 3.103891 2.557425 3.121709 3.620384 32 H 3.128339 4.456548 5.220771 6.623060 7.623286 33 H 1.080487 2.867040 3.580528 4.883180 5.917512 34 H 4.326795 2.644618 1.931328 2.507984 3.107125 35 H 4.933361 2.744573 2.164613 1.092171 2.154604 36 H 8.153298 5.766511 5.886872 4.952379 5.664543 37 H 8.588725 6.547029 6.816557 6.306910 7.048966 38 H 10.049036 8.333769 8.556343 8.272497 8.869298 39 H 8.581035 7.288519 6.952848 7.078237 7.223003 40 H 6.822670 5.152541 4.643041 4.617552 4.797677 41 H 3.979934 3.821844 2.729824 3.865831 3.819175 42 H 5.535998 6.119008 5.429691 6.169035 6.063390 43 H 5.047567 5.061103 4.689136 5.087621 5.353319 44 H 2.737438 1.090178 2.183709 2.824587 4.234391 45 H 3.301973 1.089541 2.177438 2.730617 4.176338 46 H 6.050611 4.215426 2.777056 2.167137 1.091028 47 H 6.849803 4.714548 3.512396 2.173208 1.092111 48 H 5.885030 4.246416 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718351 3.028920 2.501466 3.717648 1.398531 22 C 5.973394 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198294 4.267479 1.434696 2.793822 24 C 5.540146 4.932868 3.762616 2.453798 2.418188 25 C 4.158403 3.753229 2.486497 3.719713 1.397670 26 C 3.869847 6.254714 5.768850 10.311372 6.779075 27 C 4.880528 7.249789 6.575018 10.562580 7.396987 28 C 6.130257 8.536178 7.923463 11.900633 8.774649 29 C 6.575741 8.987576 8.560701 12.938532 9.562230 30 C 5.867742 8.211913 7.964558 12.743802 9.100189 31 C 4.528023 6.853839 6.612100 11.496468 7.769605 32 H 6.742744 7.914487 7.011070 8.798029 7.081360 33 H 5.746395 7.658102 7.228179 11.255234 8.074435 34 H 2.474104 4.225374 3.211211 7.113456 3.810174 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490692 1.079139 2.203808 6.596904 2.931260 37 H 4.821510 2.743975 2.723855 4.582882 2.157279 38 H 6.860838 5.069337 4.645773 2.670527 3.401931 39 H 6.182212 5.870260 4.631731 2.672864 3.401049 40 H 3.778539 4.019624 2.684244 4.593211 2.146479 41 H 4.904319 7.156599 6.307579 9.811067 6.943506 42 H 7.639394 10.053121 9.636627 13.957820 10.632567 43 H 6.506235 8.763132 8.656879 13.628125 9.867356 44 H 3.400095 5.170487 5.022255 9.879285 6.135983 45 H 2.558893 3.943988 3.543072 8.124844 4.482529 46 H 2.770012 4.799534 4.202649 8.595176 5.103891 47 H 2.686099 4.466776 4.388920 9.434104 5.580487 48 H 3.436650 5.700040 5.408254 10.257273 6.537453 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042198 9.084499 9.045275 7.945161 6.735457 27 C 8.719934 9.630800 9.394166 8.181367 7.095177 28 C 10.100123 11.012923 10.754773 9.521495 8.457553 29 C 10.849758 11.861606 11.730232 10.552600 9.408153 30 C 10.321278 11.431538 11.461747 10.378819 9.147422 31 C 8.966270 10.098751 10.187340 9.154925 7.893492 32 H 7.840293 8.276744 8.007401 7.256833 6.763182 33 H 9.082923 10.036285 10.088845 9.190136 8.144392 34 H 5.130289 6.017336 5.859937 4.746422 3.564676 35 H 6.797621 8.066600 8.396717 7.543977 6.170920 36 H 2.929305 4.245969 5.259988 5.268299 4.272715 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285351 9.081951 8.713655 7.448271 6.462974 42 H 11.926874 12.928194 12.768831 11.570976 10.447660 43 H 11.040685 12.203098 12.317361 11.281472 10.017617 44 H 7.090746 8.244606 8.557827 7.787021 6.556636 45 H 5.413420 6.511701 6.812636 6.099627 4.913825 46 H 6.457848 7.445122 7.323684 6.167810 4.937677 47 H 6.776722 7.932032 8.084716 7.119854 5.808019 48 H 7.837836 8.941700 8.944279 7.835637 6.553121 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660990 5.655556 6.493309 7.263092 7.268258 33 H 3.139859 3.619035 4.026048 4.049329 3.616195 34 H 3.201536 3.615001 4.998082 5.879700 5.637723 35 H 2.758640 4.033986 4.985821 5.040573 4.088540 36 H 7.308531 8.324965 9.605879 10.026606 9.206688 37 H 8.337293 9.155001 10.520308 11.155513 10.503040 38 H 10.059580 10.651285 12.034960 12.853457 12.377004 39 H 8.172545 8.225630 9.514299 10.638468 10.605580 40 H 5.921332 6.165157 7.505915 8.506519 8.338103 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726116 3.969146 4.899071 4.952531 4.021214 45 H 3.460110 4.490121 5.708640 6.124916 5.416832 46 H 3.319198 3.651097 4.734073 5.440768 5.224088 47 H 4.011040 4.727885 5.640799 5.965560 5.414586 48 H 2.674018 3.196310 3.933213 4.245558 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516408 0.000000 33 H 3.128580 4.158445 0.000000 34 H 4.437025 4.934841 4.911488 0.000000 35 H 2.822063 7.124882 4.814856 3.506071 0.000000 36 H 7.851680 8.718826 8.589420 5.264569 5.207349 37 H 9.126921 8.298026 9.263257 5.657338 6.806060 38 H 11.029191 9.025747 10.875291 7.038956 8.934046 39 H 9.456484 7.310659 9.459413 5.028722 8.083663 40 H 7.142029 6.411363 7.557669 2.781556 5.630644 41 H 3.363022 5.301007 4.159815 3.175947 4.518455 42 H 3.383933 8.049220 4.813673 6.931871 6.047476 43 H 2.131760 8.058617 4.140123 6.556103 4.556141 44 H 2.785535 5.155752 2.705629 3.635897 2.578562 45 H 4.092605 4.583711 3.796959 2.550772 3.021587 46 H 4.245160 7.382239 6.227234 2.679918 3.059485 47 H 4.435595 8.574524 6.848997 3.916091 2.519366 48 H 3.077751 7.890658 5.746816 3.777904 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318212 0.000000 38 H 4.710397 2.458443 0.000000 39 H 6.280027 4.949500 4.293819 0.000000 40 H 4.740671 4.289742 4.949693 2.472887 0.000000 41 H 8.232529 8.831832 10.124645 7.389841 5.487357 42 H 11.088051 12.237932 13.925118 11.616258 9.525938 43 H 9.708407 11.138171 13.116480 11.561498 9.251080 44 H 6.066345 7.098750 9.049577 8.302127 6.116774 45 H 4.852524 5.510570 7.327822 6.672151 4.604512 46 H 5.807940 6.890399 8.470673 6.393405 4.055684 47 H 5.354479 6.961449 8.862520 7.537783 5.147893 48 H 6.693419 8.112303 9.930217 8.103194 5.716269 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458660 5.951101 4.496243 0.000000 45 H 4.572985 7.182440 6.060077 1.771719 0.000000 46 H 3.492026 6.395892 6.057931 4.764047 4.401445 47 H 4.896173 6.880267 5.993625 4.925803 4.822360 48 H 3.557675 5.141865 4.557518 4.424710 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5213986208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000081 -0.000013 0.000007 Rot= 1.000000 0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3165 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3632 727. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000037 -0.000000502 -0.000000558 2 9 0.000000114 -0.000000128 -0.000000110 3 9 0.000000664 0.000000849 0.000000419 4 8 0.000000080 0.000000269 0.000000091 5 7 -0.000000183 0.000000324 0.000000496 6 7 -0.000000330 -0.000000072 0.000000044 7 7 -0.000000602 0.000000443 0.000000496 8 7 0.000000028 -0.000000339 -0.000000134 9 7 -0.000000407 -0.000000235 0.000000097 10 6 -0.000000665 0.000000425 0.000001260 11 6 -0.000000308 0.000000288 0.000000476 12 6 -0.000000323 0.000000106 0.000000224 13 6 0.000000354 0.000000041 -0.000000032 14 6 0.000000120 -0.000000305 -0.000000305 15 6 0.000000645 -0.000000040 -0.000000453 16 6 -0.000000059 -0.000000175 -0.000000289 17 6 -0.000000209 -0.000000615 -0.000000459 18 6 -0.000000073 -0.000000364 -0.000000470 19 6 -0.000000312 -0.000000082 0.000000005 20 6 -0.000000147 -0.000000372 -0.000000201 21 6 -0.000000392 -0.000000475 -0.000000317 22 6 -0.000000411 -0.000000512 -0.000000191 23 6 -0.000000313 -0.000000276 -0.000000059 24 6 -0.000000048 -0.000000067 0.000000010 25 6 -0.000000108 -0.000000111 -0.000000104 26 6 0.000000184 0.000000276 0.000000042 27 6 0.000000380 0.000000509 0.000000206 28 6 0.000000661 0.000000568 0.000000226 29 6 0.000000483 0.000000546 0.000000229 30 6 0.000000352 0.000000307 0.000000052 31 6 0.000000235 0.000000118 0.000000057 32 1 -0.000000508 0.000000472 0.000000899 33 1 -0.000000266 0.000000216 0.000000547 34 1 0.000000100 0.000000081 0.000000103 35 1 0.000000128 -0.000000236 -0.000000359 36 1 -0.000000315 -0.000000814 -0.000000604 37 1 -0.000000532 -0.000000707 -0.000000402 38 1 -0.000000600 -0.000000634 -0.000000246 39 1 0.000000010 0.000000099 0.000000092 40 1 0.000000103 0.000000025 -0.000000065 41 1 0.000000433 0.000000539 0.000000250 42 1 0.000000644 0.000000644 0.000000221 43 1 0.000000349 0.000000209 -0.000000016 44 1 -0.000000282 -0.000000141 0.000000074 45 1 -0.000000295 -0.000000118 0.000000031 46 1 0.000000516 0.000000082 -0.000000336 47 1 0.000000521 -0.000000198 -0.000000582 48 1 0.000000622 0.000000084 -0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001260 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000054 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 122 DE= -8.69D-11 DEPred=-7.43D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00171 0.00277 0.00345 0.00476 0.00790 Eigenvalues --- 0.01018 0.01240 0.01452 0.01641 0.01698 Eigenvalues --- 0.01829 0.01951 0.02017 0.02113 0.02125 Eigenvalues --- 0.02177 0.02183 0.02212 0.02219 0.02233 Eigenvalues --- 0.02239 0.02247 0.02253 0.02264 0.02277 Eigenvalues --- 0.02287 0.02303 0.02305 0.02321 0.02363 Eigenvalues --- 0.02517 0.02625 0.02827 0.03320 0.03576 Eigenvalues --- 0.04329 0.04533 0.05033 0.05348 0.05488 Eigenvalues --- 0.05622 0.05769 0.06009 0.06290 0.06500 Eigenvalues --- 0.07355 0.08257 0.09128 0.09562 0.12803 Eigenvalues --- 0.15142 0.15780 0.15915 0.15983 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16021 Eigenvalues --- 0.16033 0.16080 0.16275 0.17078 0.17696 Eigenvalues --- 0.19089 0.19781 0.21488 0.22038 0.22293 Eigenvalues --- 0.22609 0.23011 0.23094 0.23616 0.23670 Eigenvalues --- 0.24146 0.24671 0.24919 0.24993 0.25079 Eigenvalues --- 0.25227 0.25522 0.25894 0.25981 0.27026 Eigenvalues --- 0.27624 0.28946 0.29557 0.30564 0.31102 Eigenvalues --- 0.32818 0.34275 0.34478 0.34532 0.34612 Eigenvalues --- 0.34739 0.35034 0.35063 0.35242 0.35480 Eigenvalues --- 0.35532 0.35568 0.35593 0.35612 0.35668 Eigenvalues --- 0.35848 0.35976 0.36105 0.36641 0.38068 Eigenvalues --- 0.39303 0.40244 0.40729 0.42616 0.42837 Eigenvalues --- 0.43416 0.44247 0.45253 0.46107 0.47015 Eigenvalues --- 0.47195 0.47304 0.47728 0.47852 0.48085 Eigenvalues --- 0.48397 0.48807 0.50438 0.52147 0.52527 Eigenvalues --- 0.53192 0.53979 0.55630 0.59839 0.63504 Eigenvalues --- 0.65519 1.23838 1.32307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.07579343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.78051 0.21949 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 0.00000 2.48861 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.949916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972943 7.928216 6.664840 2 9 0 -2.016161 10.804513 2.820269 3 9 0 2.344731 9.414230 -0.075981 4 8 0 1.087825 8.427470 4.442849 5 7 0 1.127866 11.183920 5.098870 6 7 0 2.113238 10.903747 5.981224 7 7 0 2.743706 12.571482 4.596198 8 7 0 -0.486052 7.382800 6.488526 9 7 0 3.760034 4.253307 12.002152 10 6 0 3.054930 11.759024 5.639455 11 6 0 1.526708 12.177245 4.283539 12 6 0 -0.105710 10.428692 5.104396 13 6 0 -0.056825 9.192876 4.166628 14 6 0 -1.345885 8.330523 4.365782 15 6 0 -1.351015 7.105469 3.440797 16 6 0 -1.469450 7.876123 5.796972 17 6 0 -2.189794 7.236973 8.030576 18 6 0 -0.870081 7.019980 7.764927 19 6 0 2.981398 4.724899 11.288179 20 6 0 0.124260 6.439271 8.684714 21 6 0 -0.111587 6.383529 10.062087 22 6 0 0.818876 5.820921 10.917631 23 6 0 2.013440 5.307986 10.404200 24 6 0 2.264001 5.367331 9.031247 25 6 0 1.324893 5.929122 8.183006 26 6 0 0.055932 9.654896 2.717217 27 6 0 1.166443 9.314378 1.949499 28 6 0 1.262912 9.758379 0.642230 29 6 0 0.289380 10.541632 0.048760 30 6 0 -0.823599 10.889371 0.803617 31 6 0 -0.916904 10.443659 2.108417 32 1 0 3.998572 11.804291 6.164310 33 1 0 0.904300 12.576082 3.495510 34 1 0 0.953507 8.014720 5.316066 35 1 0 -2.208347 8.957929 4.130499 36 1 0 -2.739657 7.013077 8.931721 37 1 0 -1.023509 6.799282 10.475488 38 1 0 0.630533 5.783513 11.984229 39 1 0 3.191730 4.971180 8.635010 40 1 0 1.514467 5.971070 7.117716 41 1 0 1.950167 8.707154 2.381132 42 1 0 0.405457 10.868375 -0.977353 43 1 0 -1.620079 11.499982 0.395488 44 1 0 -0.926497 11.086840 4.818669 45 1 0 -0.258426 10.105047 6.133488 46 1 0 -0.459436 6.501161 3.614697 47 1 0 -2.233424 6.489521 3.626990 48 1 0 -1.363285 7.411820 2.393485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895839 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655785 4.232946 4.793050 0.000000 5 N 5.465208 3.901395 5.602825 2.833723 0.000000 6 N 5.932145 5.201291 6.241953 3.090311 1.352036 7 N 7.649789 5.378888 5.653023 4.465232 2.188366 8 N 2.552095 5.244565 7.431877 2.784460 4.357108 9 N 9.344776 12.672400 13.210583 9.039214 10.130005 10 C 7.215383 5.880040 6.218412 4.049768 2.082439 11 C 6.631115 4.071544 5.225784 3.778731 1.345561 12 C 4.111981 3.001383 5.819802 2.422202 1.446413 13 C 4.042792 2.872117 4.880184 1.404410 2.497364 14 C 2.845142 2.993077 5.875740 2.436859 3.846913 15 C 3.701623 3.809252 5.599701 2.949531 5.052507 16 C 1.736779 4.211309 7.169750 2.945723 4.263205 17 C 1.719411 6.317024 9.540369 5.003185 5.931287 18 C 2.541085 6.331338 8.806094 4.104951 5.332734 19 C 8.190890 11.560399 12.310130 8.009569 9.135758 20 C 3.986165 7.617641 9.514759 4.782761 6.031351 21 C 4.702628 8.695772 10.862738 6.098535 7.015235 22 C 6.074934 9.921740 11.666174 6.984929 7.919294 23 C 6.761097 10.196348 11.260781 6.791586 7.966013 24 C 6.291549 9.298332 9.966218 5.639258 7.112460 25 C 4.977208 7.980666 9.022024 4.504078 6.096197 26 C 5.266804 2.371879 3.619182 2.355670 3.026422 27 C 6.425760 3.620458 2.345400 2.647562 3.662679 28 C 7.587081 4.073153 1.343353 4.030717 4.681031 29 C 7.825932 3.614677 2.347564 4.941176 5.159381 30 C 6.909562 2.344417 3.603893 4.791504 4.726963 31 C 5.596046 1.358424 4.058273 3.678794 3.697551 32 H 7.992277 6.954077 6.883953 4.778996 3.124255 33 H 6.832300 3.481882 4.982739 4.259356 2.135149 34 H 4.152551 4.778167 5.741803 0.975147 3.181416 35 H 2.840387 2.272336 6.215561 3.353163 4.125906 36 H 2.455738 7.228297 10.618626 6.066308 6.858893 37 H 4.426717 8.696529 11.380531 6.595563 7.263710 38 H 6.773529 10.779314 12.710989 8.004501 8.764696 39 H 7.115393 9.744800 9.815267 5.826369 7.440562 40 H 4.916540 7.368553 8.018352 3.656616 5.603482 41 H 6.572207 4.508162 2.587091 2.252229 3.767845 42 H 8.857834 4.504469 2.586076 5.983497 6.127147 43 H 7.341153 2.553453 4.504704 5.757969 5.456455 44 H 4.192039 2.293618 6.120143 3.357229 2.075655 45 H 3.519876 3.815273 6.768393 2.735857 2.038677 46 H 4.202092 4.644712 5.474525 2.605862 5.162416 47 H 3.441695 4.395129 6.574605 3.930899 5.958363 48 H 4.593706 3.481201 4.884392 3.352518 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257682 0.000000 8 N 4.405761 6.398021 0.000000 9 N 9.120957 11.183609 7.630403 0.000000 10 C 1.317228 1.358431 5.693050 9.864932 0.000000 11 C 2.201806 1.316914 5.647997 11.285102 2.085397 12 C 2.432742 3.601248 3.367185 10.032866 3.470694 13 C 3.305906 4.409363 2.975201 10.018143 4.293874 14 C 4.603984 5.896065 2.478615 10.050286 5.722240 15 C 5.734260 6.926687 3.180208 10.370846 6.775103 16 C 4.694263 6.421755 1.299494 8.886876 5.964205 17 C 6.013415 8.036876 2.302590 7.750879 7.326223 18 C 5.212047 7.342989 1.381418 6.859047 6.510137 19 C 8.191193 10.315425 6.490325 1.156906 9.021774 20 C 5.585377 7.821859 2.466975 5.385415 6.794277 21 C 6.483492 8.736099 3.729492 4.826090 7.647383 22 C 7.202681 9.446459 4.874349 3.504855 8.253494 23 C 7.133387 9.328696 5.087712 2.591600 8.087237 24 C 6.322758 8.473463 4.253273 3.507912 7.278981 25 C 5.496929 7.681092 2.874711 4.829508 6.591695 26 C 4.055352 4.388756 4.436095 11.362550 4.686237 27 C 4.435914 4.483470 5.202355 11.549762 4.812323 28 C 5.526281 5.073476 6.548391 12.868149 5.673285 29 C 6.217051 5.551864 7.214576 13.945324 6.355012 30 C 5.952548 5.471638 6.687912 13.800515 6.259761 31 C 4.938833 4.910880 5.360955 12.572994 5.474840 32 H 2.097376 2.149942 6.306073 9.547494 1.080732 33 H 3.230636 2.143583 6.153162 12.238740 3.144724 34 H 3.183377 4.948445 1.961203 8.168756 4.305854 35 H 5.087975 6.147964 3.317774 10.941571 6.150216 36 H 6.884281 8.930840 3.344343 7.699992 8.181703 37 H 6.847205 9.059594 4.065122 5.629829 8.038651 38 H 8.028155 10.253050 5.831572 3.483623 9.046579 39 H 6.587950 8.618430 4.893811 3.489406 7.420707 40 H 5.097200 7.171787 2.528031 5.643668 6.169173 41 H 4.220460 4.524296 4.955781 10.755296 4.599030 42 H 7.165163 6.279526 8.287543 14.949243 7.182973 43 H 6.744894 6.151153 7.440586 14.702876 7.030078 44 H 3.259608 3.965355 4.086848 10.966457 4.120349 45 H 2.507168 4.178440 2.754722 9.210434 3.736045 46 H 5.621554 6.933417 3.006142 9.654335 6.640447 47 H 6.627314 7.918425 3.469819 10.538764 7.732035 48 H 6.095214 6.952800 4.188047 11.338037 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380488 1.552108 0.000000 14 C 4.801648 2.546743 1.563647 0.000000 15 C 5.891894 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975745 2.527324 1.506669 2.481833 17 C 7.229036 4.805519 4.827547 3.916472 4.667646 18 C 6.667986 4.391129 4.281427 3.673976 4.351632 19 C 10.330468 8.961176 8.939245 8.924432 9.274606 20 C 7.366243 5.365356 5.294169 4.938758 5.488070 21 C 8.345225 6.398601 6.530840 6.145093 6.774870 22 C 9.214937 7.475301 7.596906 7.342413 7.890598 23 C 9.213366 7.668139 7.634505 7.542100 7.939740 24 C 8.334222 6.830305 6.609504 6.601389 6.880595 25 C 7.367877 5.636542 5.356541 5.241276 5.570711 26 C 3.313426 2.514659 1.525440 2.537089 3.000441 27 C 3.711272 3.579588 2.535115 3.621904 3.666176 28 C 4.379455 4.715228 3.805638 4.765442 4.658597 29 C 4.705270 5.072308 4.346934 5.118572 5.099415 30 C 4.392313 4.384551 3.843941 4.416957 4.642284 31 C 3.702392 3.103892 2.557425 3.121709 3.620387 32 H 3.128340 4.456548 5.220772 6.623065 7.623289 33 H 1.080486 2.867040 3.580537 4.883183 5.917520 34 H 4.326810 2.644619 1.931328 2.507982 3.107119 35 H 4.933360 2.744576 2.164614 1.092171 2.154603 36 H 8.153287 5.766500 5.886869 4.952379 5.664548 37 H 8.588732 6.547030 6.816559 6.306911 7.048963 38 H 10.049058 8.333778 8.556349 8.272498 8.869291 39 H 8.581082 7.288539 6.952860 7.078237 7.222989 40 H 6.822706 5.152556 4.643051 4.617551 4.797665 41 H 3.979950 3.821844 2.729824 3.865831 3.819174 42 H 5.536002 6.119010 5.429691 6.169035 6.063391 43 H 5.047562 5.061105 4.689136 5.087621 5.353322 44 H 2.737436 1.090178 2.183709 2.824584 4.234391 45 H 3.301972 1.089540 2.177438 2.730620 4.176338 46 H 6.050623 4.215427 2.777058 2.167138 1.091028 47 H 6.849807 4.714549 3.512396 2.173207 1.092111 48 H 5.885034 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718351 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932868 3.762616 2.453798 2.418188 25 C 4.158404 3.753229 2.486498 3.719713 1.397670 26 C 3.869846 6.254712 5.768852 10.311382 6.779080 27 C 4.880528 7.249789 6.575021 10.562591 7.396993 28 C 6.130257 8.536178 7.923465 11.900645 8.774654 29 C 6.575740 8.987573 8.560702 12.938543 9.562234 30 C 5.867740 8.211909 7.964558 12.743812 9.100193 31 C 4.528022 6.853835 6.612100 11.496478 7.769608 32 H 6.742752 7.914494 7.011090 8.798095 7.081396 33 H 5.746393 7.658089 7.228182 11.255270 8.074450 34 H 2.474105 4.225375 3.211215 7.113466 3.810181 35 H 2.119766 4.262938 4.330782 9.802264 5.703119 36 H 3.490691 1.079139 2.203808 6.596903 2.931260 37 H 4.821510 2.743973 2.723855 4.582882 2.157279 38 H 6.860838 5.069335 4.645773 2.670527 3.401931 39 H 6.182212 5.870260 4.631731 2.672864 3.401049 40 H 3.778539 4.019624 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811079 6.943513 42 H 7.639393 10.053119 9.636628 13.957831 10.632571 43 H 6.506233 8.763127 8.656879 13.628135 9.867359 44 H 3.400085 5.170469 5.022248 9.879297 6.135983 45 H 2.558891 3.943980 3.543071 8.124856 4.482534 46 H 2.770013 4.799536 4.202643 8.595160 5.103881 47 H 2.686102 4.466784 4.388919 9.434091 5.580481 48 H 3.436651 5.700043 5.408251 10.257261 6.537446 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042203 9.084506 9.045284 7.945171 6.735466 27 C 8.719939 9.630807 9.394176 8.181379 7.095187 28 C 10.100128 11.012930 10.754783 9.521506 8.457562 29 C 10.849762 11.861613 11.730242 10.552610 9.408161 30 C 10.321281 11.431544 11.461755 10.378828 9.147430 31 C 8.966274 10.098757 10.187348 9.154934 7.893499 32 H 7.840327 8.276790 8.007459 7.256894 6.763232 33 H 9.082933 10.036303 10.088875 9.190171 8.144421 34 H 5.130296 6.017343 5.859947 4.746433 3.564687 35 H 6.797623 8.066602 8.396719 7.543979 6.170921 36 H 2.929303 4.245967 5.259987 5.268299 4.272715 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285357 9.081959 8.713665 7.448284 6.462985 42 H 11.926878 12.928201 12.768840 11.570987 10.447668 43 H 11.040688 12.203104 12.317369 11.281481 10.017623 44 H 7.090744 8.244609 8.557835 7.787032 6.556644 45 H 5.413424 6.511708 6.812646 6.099638 4.913835 46 H 6.457839 7.445110 7.323669 6.167795 4.937662 47 H 6.776718 7.932025 8.084705 7.119840 5.808007 48 H 7.837831 8.941692 8.944269 7.835625 6.553110 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660986 5.655551 6.493301 7.263082 7.268248 33 H 3.139872 3.619058 4.026072 4.049346 3.616202 34 H 3.201536 3.615000 4.998082 5.879699 5.637722 35 H 2.758638 4.033984 4.985818 5.040570 4.088537 36 H 7.308528 8.324964 9.605878 10.026603 9.206682 37 H 8.337295 9.155003 10.520311 11.155515 10.503041 38 H 10.059587 10.651292 12.034966 12.853463 12.377010 39 H 8.172558 8.225644 9.514313 10.638480 10.605591 40 H 5.921342 6.165169 7.505926 8.506528 8.338111 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726120 3.969151 4.899078 4.952539 4.021222 45 H 3.460110 4.490119 5.708639 6.124917 5.416835 46 H 3.319204 3.651103 4.734080 5.440775 5.224095 47 H 4.011039 4.727885 5.640798 5.965558 5.414585 48 H 2.674017 3.196306 3.933210 4.245557 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516401 0.000000 33 H 3.128584 4.158446 0.000000 34 H 4.437025 4.934854 4.911504 0.000000 35 H 2.822062 7.124886 4.814853 3.506071 0.000000 36 H 7.851674 8.718831 8.589402 5.264571 5.207348 37 H 9.126922 8.298051 9.263258 5.657342 6.806062 38 H 11.029197 9.025791 10.875307 7.038963 8.934049 39 H 9.456496 7.310729 9.459457 5.028735 8.083664 40 H 7.142037 6.411414 7.557702 2.781569 5.630643 41 H 3.363022 5.301005 4.159841 3.175946 4.518453 42 H 3.383933 8.049209 4.813690 6.931870 6.047473 43 H 2.131760 8.058607 4.140123 6.556102 4.556139 44 H 2.785541 5.155753 2.705625 3.635896 2.578561 45 H 4.092608 4.583711 3.796956 2.550769 3.021595 46 H 4.245167 7.382246 6.227250 2.679911 3.059485 47 H 4.435595 8.574529 6.849002 3.916087 2.519363 48 H 3.077753 7.890654 5.746825 3.777895 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318208 0.000000 38 H 4.710395 2.458443 0.000000 39 H 6.280027 4.949500 4.293819 0.000000 40 H 4.740672 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831835 10.124652 7.389856 5.487369 42 H 11.088048 12.237934 13.925125 11.616271 9.525946 43 H 9.708401 11.138172 13.116486 11.561509 9.251087 44 H 6.066324 7.098744 9.049579 8.302142 6.116783 45 H 4.852514 5.510571 7.327829 6.672164 4.604522 46 H 5.807944 6.890392 8.470663 6.393388 4.055668 47 H 5.354489 6.961449 8.862513 7.537766 5.147879 48 H 6.693424 8.112301 9.930210 8.103180 5.716256 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951109 4.496251 0.000000 45 H 4.572982 7.182441 6.060081 1.771718 0.000000 46 H 3.492030 6.395899 6.057938 4.764047 4.401443 47 H 4.896172 6.880265 5.993624 4.925800 4.822362 48 H 3.557669 5.141864 4.557522 4.424712 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5205810940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000021 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 3602 3435. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2207 1159. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000024 -0.000000682 -0.000000566 2 9 0.000000090 -0.000000106 -0.000000028 3 9 0.000000658 0.000000856 0.000000417 4 8 0.000000107 0.000000095 0.000000223 5 7 -0.000000152 -0.000000306 0.000000015 6 7 -0.000000749 0.000000718 0.000001322 7 7 -0.000000543 0.000000327 0.000000767 8 7 0.000000059 -0.000000002 -0.000000312 9 7 -0.000000374 -0.000000082 0.000000066 10 6 -0.000000430 0.000000059 0.000000067 11 6 -0.000000215 0.000000716 0.000000845 12 6 -0.000000159 -0.000000189 0.000000097 13 6 0.000000071 0.000000062 -0.000000049 14 6 0.000000371 -0.000000007 -0.000000208 15 6 0.000000465 -0.000000021 -0.000000347 16 6 -0.000000008 -0.000000461 -0.000000401 17 6 -0.000000313 -0.000000663 -0.000000485 18 6 -0.000000175 -0.000000407 -0.000000316 19 6 -0.000000460 -0.000000191 -0.000000047 20 6 -0.000000174 -0.000000370 -0.000000232 21 6 -0.000000350 -0.000000594 -0.000000205 22 6 -0.000000311 -0.000000509 -0.000000337 23 6 -0.000000240 -0.000000256 -0.000000036 24 6 -0.000000167 -0.000000043 0.000000168 25 6 0.000000003 -0.000000148 -0.000000079 26 6 0.000000201 0.000000292 0.000000077 27 6 0.000000481 0.000000416 0.000000156 28 6 0.000000520 0.000000601 0.000000206 29 6 0.000000598 0.000000544 0.000000178 30 6 0.000000403 0.000000274 0.000000078 31 6 0.000000222 0.000000195 -0.000000032 32 1 -0.000000645 0.000000439 0.000000854 33 1 -0.000000280 0.000000255 0.000000400 34 1 0.000000186 0.000000068 0.000000079 35 1 0.000000096 -0.000000140 -0.000000394 36 1 -0.000000305 -0.000000805 -0.000000623 37 1 -0.000000548 -0.000000687 -0.000000379 38 1 -0.000000599 -0.000000605 -0.000000251 39 1 0.000000023 0.000000134 0.000000079 40 1 0.000000120 0.000000028 -0.000000136 41 1 0.000000418 0.000000553 0.000000255 42 1 0.000000638 0.000000650 0.000000265 43 1 0.000000338 0.000000236 0.000000012 44 1 -0.000000263 -0.000000024 -0.000000027 45 1 -0.000000363 -0.000000162 0.000000142 46 1 0.000000581 0.000000087 -0.000000316 47 1 0.000000565 -0.000000204 -0.000000581 48 1 0.000000631 0.000000061 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001322 RMS 0.000000392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000110 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 123 DE= 1.23D-11 DEPred=-9.95D-12 R=-1.23D+00 Trust test=-1.23D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00171 0.00277 0.00345 0.00476 0.00790 Eigenvalues --- 0.01018 0.01240 0.01452 0.01641 0.01698 Eigenvalues --- 0.01829 0.01951 0.02017 0.02113 0.02125 Eigenvalues --- 0.02177 0.02183 0.02212 0.02219 0.02233 Eigenvalues --- 0.02239 0.02247 0.02253 0.02264 0.02277 Eigenvalues --- 0.02287 0.02303 0.02305 0.02321 0.02363 Eigenvalues --- 0.02517 0.02625 0.02827 0.03320 0.03576 Eigenvalues --- 0.04329 0.04533 0.05033 0.05348 0.05488 Eigenvalues --- 0.05622 0.05769 0.06009 0.06290 0.06500 Eigenvalues --- 0.07355 0.08257 0.09128 0.09562 0.12803 Eigenvalues --- 0.15142 0.15780 0.15915 0.15983 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16021 Eigenvalues --- 0.16033 0.16080 0.16275 0.17078 0.17696 Eigenvalues --- 0.19089 0.19781 0.21488 0.22038 0.22293 Eigenvalues --- 0.22609 0.23011 0.23094 0.23616 0.23670 Eigenvalues --- 0.24146 0.24671 0.24919 0.24993 0.25079 Eigenvalues --- 0.25227 0.25522 0.25894 0.25981 0.27026 Eigenvalues --- 0.27624 0.28946 0.29557 0.30564 0.31102 Eigenvalues --- 0.32818 0.34275 0.34478 0.34532 0.34612 Eigenvalues --- 0.34739 0.35034 0.35063 0.35242 0.35480 Eigenvalues --- 0.35532 0.35568 0.35593 0.35612 0.35668 Eigenvalues --- 0.35848 0.35976 0.36105 0.36641 0.38068 Eigenvalues --- 0.39303 0.40244 0.40729 0.42616 0.42837 Eigenvalues --- 0.43416 0.44247 0.45253 0.46107 0.47015 Eigenvalues --- 0.47195 0.47304 0.47728 0.47852 0.48085 Eigenvalues --- 0.48397 0.48807 0.50438 0.52147 0.52527 Eigenvalues --- 0.53192 0.53979 0.55630 0.59839 0.63504 Eigenvalues --- 0.65519 1.23838 1.32307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.33789827D-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= 1.70720152D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 -0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20805 -0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85277 0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 -0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 0.00000 0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 0.00000 0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 0.00000 0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 0.00000 0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 0.00000 0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A55 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A58 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A59 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 -0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06293 A76 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 -0.00000 0.00000 0.00000 0.00000 2.12373 A78 2.07881 -0.00000 0.00000 0.00000 0.00000 2.07881 A79 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A80 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A84 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 A85 3.14369 -0.00000 0.00000 -0.00000 -0.00000 3.14369 D1 -0.00060 -0.00000 0.00000 0.00000 0.00000 -0.00060 D2 3.11414 -0.00000 0.00000 -0.00000 -0.00000 3.11414 D3 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11223 0.00000 0.00000 -0.00000 -0.00000 -3.11223 D5 1.22002 0.00000 0.00000 -0.00001 -0.00001 1.22000 D6 -0.89178 -0.00000 0.00000 -0.00001 -0.00001 -0.89179 D7 -2.98790 -0.00000 0.00000 -0.00001 -0.00001 -2.98791 D8 0.00234 -0.00000 0.00000 -0.00001 -0.00001 0.00233 D9 3.11247 -0.00000 0.00000 -0.00002 -0.00002 3.11245 D10 -0.00368 0.00000 0.00000 0.00001 0.00001 -0.00367 D11 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D12 -3.11005 0.00000 0.00000 0.00002 0.00002 -3.11003 D13 0.03828 0.00000 0.00000 0.00001 0.00001 0.03829 D14 -1.58198 -0.00000 0.00000 -0.00003 -0.00003 -1.58200 D15 2.55836 -0.00000 0.00000 -0.00002 -0.00002 2.55833 D16 0.51660 -0.00000 0.00000 -0.00002 -0.00002 0.51658 D17 1.52097 -0.00000 0.00000 -0.00004 -0.00004 1.52093 D18 -0.62188 0.00000 0.00000 -0.00003 -0.00003 -0.62191 D19 -2.66363 -0.00000 0.00000 -0.00003 -0.00003 -2.66367 D20 -0.00034 0.00000 0.00000 0.00001 0.00001 -0.00032 D21 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D22 -0.00178 -0.00000 0.00000 -0.00001 -0.00001 -0.00179 D23 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13614 D24 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D25 3.13777 0.00000 0.00000 0.00000 0.00000 3.13777 D26 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D27 -3.12042 0.00000 0.00000 0.00000 0.00000 -3.12042 D28 0.01198 0.00000 0.00000 0.00000 0.00000 0.01198 D29 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D30 0.89624 0.00000 0.00000 -0.00002 -0.00002 0.89622 D31 3.01447 0.00000 0.00000 -0.00002 -0.00002 3.01445 D32 -1.15066 -0.00000 0.00000 -0.00002 -0.00002 -1.15068 D33 3.02707 -0.00000 0.00000 -0.00002 -0.00002 3.02705 D34 -1.13788 -0.00000 0.00000 -0.00002 -0.00002 -1.13790 D35 0.98018 -0.00000 0.00000 -0.00002 -0.00002 0.98016 D36 -1.16550 0.00000 0.00000 -0.00002 -0.00002 -1.16552 D37 0.95273 -0.00000 0.00000 -0.00002 -0.00002 0.95271 D38 3.07079 -0.00000 0.00000 -0.00002 -0.00002 3.07077 D39 -1.04190 0.00000 0.00000 -0.00001 -0.00001 -1.04191 D40 1.08789 -0.00000 0.00000 -0.00001 -0.00001 1.08788 D41 -3.13039 0.00000 0.00000 -0.00001 -0.00001 -3.13040 D42 3.12659 -0.00000 0.00000 -0.00001 -0.00001 3.12658 D43 -1.02680 -0.00000 0.00000 -0.00001 -0.00001 -1.02682 D44 1.03810 -0.00000 0.00000 -0.00001 -0.00001 1.03809 D45 1.01736 0.00000 0.00000 -0.00001 -0.00001 1.01735 D46 -3.13603 -0.00000 0.00000 -0.00001 -0.00001 -3.13605 D47 -1.07113 0.00000 0.00000 -0.00001 -0.00001 -1.07114 D48 -0.01728 0.00000 0.00000 0.00000 0.00000 -0.01728 D49 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D50 2.06179 -0.00000 0.00000 0.00000 0.00000 2.06179 D51 -1.06103 -0.00000 0.00000 0.00000 0.00000 -1.06103 D52 -2.11156 0.00000 0.00000 -0.00000 -0.00000 -2.11156 D53 1.04880 0.00000 0.00000 0.00000 0.00000 1.04880 D54 0.99815 -0.00000 0.00000 -0.00001 -0.00001 0.99814 D55 3.09382 -0.00000 0.00000 -0.00001 -0.00001 3.09381 D56 -1.09639 -0.00000 0.00000 -0.00001 -0.00001 -1.09640 D57 -1.14602 0.00000 0.00000 -0.00001 -0.00001 -1.14603 D58 0.94965 0.00000 0.00000 -0.00001 -0.00001 0.94964 D59 3.04262 0.00000 0.00000 -0.00001 -0.00001 3.04261 D60 3.07459 0.00000 0.00000 -0.00001 -0.00001 3.07458 D61 -1.11293 -0.00000 0.00000 -0.00001 -0.00001 -1.11294 D62 0.98005 0.00000 0.00000 -0.00001 -0.00001 0.98004 D63 2.37882 0.00000 0.00000 0.00005 0.00005 2.37886 D64 -0.79242 0.00000 0.00000 0.00004 0.00004 -0.79238 D65 -1.75306 0.00000 0.00000 0.00005 0.00005 -1.75301 D66 1.35889 0.00000 0.00000 0.00004 0.00004 1.35893 D67 0.31799 0.00000 0.00000 0.00004 0.00004 0.31803 D68 -2.85325 0.00000 0.00000 0.00004 0.00004 -2.85321 D69 -0.01217 -0.00000 0.00000 0.00000 0.00000 -0.01217 D70 -3.13874 -0.00000 0.00000 -0.00000 -0.00000 -3.13874 D71 3.10508 0.00000 0.00000 0.00000 0.00000 3.10508 D72 -0.02148 -0.00000 0.00000 0.00000 0.00000 -0.02148 D73 2.84625 0.00000 0.00000 0.00001 0.00001 2.84625 D74 -0.29867 0.00000 0.00000 0.00001 0.00001 -0.29866 D75 -0.31112 0.00000 0.00000 0.00001 0.00001 -0.31111 D76 2.82715 0.00000 0.00000 0.00001 0.00001 2.82716 D77 3.12659 0.00000 0.00000 0.00000 0.00000 3.12660 D78 -0.03414 0.00000 0.00000 0.00000 0.00000 -0.03414 D79 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D80 3.11074 -0.00000 0.00000 -0.00000 -0.00000 3.11074 D81 -3.12970 -0.00000 0.00000 -0.00000 -0.00000 -3.12970 D82 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D83 0.00864 -0.00000 0.00000 -0.00000 -0.00000 0.00864 D84 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D85 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D86 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D87 -3.11616 0.00000 0.00000 0.00000 0.00000 -3.11616 D88 0.01612 0.00000 0.00000 0.00000 0.00000 0.01612 D89 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 D90 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D91 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D92 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D93 3.13959 0.00000 0.00000 0.00000 0.00000 3.13960 D94 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D95 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00492 D96 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D97 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D98 -3.13546 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D101 -3.12467 0.00000 0.00000 0.00000 0.00000 -3.12467 D102 0.01280 0.00000 0.00000 0.00000 0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 -0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-6.045528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972972 7.928151 6.664818 2 9 0 -2.016161 10.804533 2.820275 3 9 0 2.344718 9.414223 -0.075982 4 8 0 1.087805 8.427456 4.442845 5 7 0 1.127880 11.183889 5.098891 6 7 0 2.113221 10.903712 5.981279 7 7 0 2.743777 12.571383 4.596215 8 7 0 -0.486064 7.382812 6.488523 9 7 0 3.760084 4.253416 12.002153 10 6 0 3.054952 11.758942 5.639500 11 6 0 1.526771 12.177181 4.283543 12 6 0 -0.105713 10.428689 5.104397 13 6 0 -0.056839 9.192873 4.166628 14 6 0 -1.345906 8.330533 4.365780 15 6 0 -1.351055 7.105488 3.440782 16 6 0 -1.469468 7.876114 5.796964 17 6 0 -2.189816 7.236915 8.030554 18 6 0 -0.870094 7.019964 7.764916 19 6 0 2.981434 4.724982 11.288179 20 6 0 0.124257 6.439278 8.684705 21 6 0 -0.111603 6.383506 10.062075 22 6 0 0.818873 5.820923 10.917622 23 6 0 2.013463 5.308042 10.404196 24 6 0 2.264036 5.367417 9.031247 25 6 0 1.324916 5.929183 8.183004 26 6 0 0.055922 9.654897 2.717218 27 6 0 1.166429 9.314371 1.949497 28 6 0 1.262902 9.758379 0.642231 29 6 0 0.289379 10.541645 0.048765 30 6 0 -0.823596 10.889391 0.803624 31 6 0 -0.916906 10.443672 2.108422 32 1 0 3.998584 11.804191 6.164374 33 1 0 0.904396 12.576018 3.495489 34 1 0 0.953488 8.014715 5.316066 35 1 0 -2.208363 8.957951 4.130509 36 1 0 -2.739682 7.012994 8.931691 37 1 0 -1.023545 6.799218 10.475472 38 1 0 0.630519 5.783493 11.984217 39 1 0 3.191786 4.971308 8.635015 40 1 0 1.514503 5.971153 7.117717 41 1 0 1.950148 8.707138 2.381128 42 1 0 0.405460 10.868393 -0.977346 43 1 0 -1.620070 11.500013 0.395499 44 1 0 -0.926481 11.086855 4.818657 45 1 0 -0.258452 10.105046 6.133487 46 1 0 -0.459476 6.501175 3.614666 47 1 0 -2.233464 6.489541 3.626981 48 1 0 -1.363337 7.411848 2.393473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895873 0.000000 3 F 8.713473 5.416505 0.000000 4 O 4.655790 4.232946 4.793051 0.000000 5 N 5.465249 3.901409 5.602831 2.833712 0.000000 6 N 5.932162 5.201305 6.242001 3.090323 1.352037 7 N 7.649833 5.378916 5.652993 4.465187 2.188366 8 N 2.552095 5.244560 7.431869 2.784446 4.357072 9 N 9.344778 12.672373 13.210546 9.039183 10.129906 10 C 7.215407 5.880060 6.218429 4.049746 2.082438 11 C 6.631170 4.071570 5.225747 3.778690 1.345561 12 C 4.112028 3.001380 5.819800 2.422204 1.446413 13 C 4.042810 2.872117 4.880185 1.404411 2.497362 14 C 2.845142 2.993076 5.875741 2.436859 3.846909 15 C 3.701594 3.809243 5.599699 2.949538 5.052505 16 C 1.736779 4.211317 7.169748 2.945720 4.263203 17 C 1.719412 6.317046 9.540366 5.003184 5.931304 18 C 2.541085 6.331343 8.806086 4.104943 5.332716 19 C 8.190892 11.560376 12.310098 8.009540 9.135668 20 C 3.986165 7.617636 9.514745 4.782745 6.031306 21 C 4.702629 8.695775 10.862732 6.098529 7.015212 22 C 6.074935 9.921734 11.666161 6.984917 7.919250 23 C 6.761099 10.196330 11.260754 6.791560 7.965934 24 C 6.291550 9.298306 9.966181 5.639219 7.112357 25 C 4.977209 7.980645 9.021992 4.504040 6.096107 26 C 5.266820 2.371879 3.619182 2.355670 3.026430 27 C 6.425768 3.620458 2.345400 2.647562 3.662685 28 C 7.587089 4.073152 1.343353 4.030717 4.681039 29 C 7.825947 3.614677 2.347564 4.941176 5.159393 30 C 6.909584 2.344417 3.603893 4.791504 4.726976 31 C 5.596070 1.358424 4.058273 3.678794 3.697564 32 H 7.992292 6.954097 6.883986 4.778978 3.124255 33 H 6.832371 3.481914 4.982658 4.259306 2.135149 34 H 4.152556 4.778167 5.741805 0.975147 3.181391 35 H 2.840394 2.272338 6.215569 3.353163 4.125904 36 H 2.455738 7.228323 10.618624 6.066308 6.858918 37 H 4.426719 8.696544 11.380537 6.595570 7.263718 38 H 6.773530 10.779313 12.710982 8.004495 8.764665 39 H 7.115395 9.744764 9.815217 5.826318 7.440433 40 H 4.916543 7.368525 8.018310 3.656560 5.603370 41 H 6.572209 4.508162 2.587092 2.252229 3.767845 42 H 8.857849 4.504469 2.586076 5.983497 6.127159 43 H 7.341178 2.553452 4.504704 5.757969 5.456470 44 H 4.192117 2.293608 6.120125 3.357229 2.075656 45 H 3.519916 3.815258 6.768399 2.735870 2.038677 46 H 4.202065 4.644697 5.474507 2.605863 5.162406 47 H 3.441646 4.395128 6.574606 3.930901 5.958361 48 H 4.593679 3.481185 4.884402 3.352534 5.268182 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405713 6.397966 0.000000 9 N 9.120829 11.183442 7.630401 0.000000 10 C 1.317228 1.358430 5.692991 9.864760 0.000000 11 C 2.201807 1.316914 5.647956 11.284976 2.085396 12 C 2.432742 3.601248 3.367170 10.032818 3.470693 13 C 3.305917 4.409345 2.975189 10.018114 4.293868 14 C 4.603981 5.896051 2.478616 10.050284 5.722229 15 C 5.734268 6.926666 3.180226 10.370879 6.775093 16 C 4.694249 6.421743 1.299493 8.886874 5.964187 17 C 6.013406 8.036889 2.302590 7.750883 7.326218 18 C 5.212007 7.342954 1.381418 6.859047 6.510091 19 C 8.191073 10.315273 6.490324 1.156906 9.021616 20 C 5.585307 7.821786 2.466975 5.385415 6.794193 21 C 6.483440 8.736054 3.729492 4.826090 7.647323 22 C 7.202608 9.446383 4.874349 3.504856 8.253405 23 C 7.133279 9.328565 5.087711 2.591600 8.087097 24 C 6.322627 8.473299 4.253271 3.507911 7.278811 25 C 5.496813 7.680954 2.874710 4.829507 6.591550 26 C 4.055381 4.388746 4.436085 11.362519 4.686248 27 C 4.435953 4.483444 5.202346 11.549728 4.812334 28 C 5.526324 5.073458 6.548383 12.868114 5.673305 29 C 6.217090 5.551866 7.214569 13.945290 6.355039 30 C 5.952580 5.471654 6.687906 13.800484 6.259788 31 C 4.938859 4.910893 5.360949 12.572965 5.474861 32 H 2.097375 2.149941 6.306007 9.547291 1.080732 33 H 3.230637 2.143582 6.153130 12.238627 3.144723 34 H 3.183362 4.948389 1.961190 8.168728 4.305810 35 H 5.087968 6.147964 3.317771 10.941563 6.150210 36 H 6.884277 8.930866 3.344343 7.699998 8.181706 37 H 6.847185 9.059595 4.065124 5.629829 8.038633 38 H 8.028095 10.252994 5.831572 3.483624 9.046507 39 H 6.587794 8.618223 4.893809 3.489405 7.420499 40 H 5.097066 7.171619 2.528030 5.643667 6.169004 41 H 4.220499 4.524251 4.955770 10.755261 4.599030 42 H 7.165204 6.279529 8.287537 14.949208 7.183002 43 H 6.744922 6.151180 7.440581 14.702845 7.030108 44 H 3.259604 3.965363 4.086850 10.966421 4.120351 45 H 2.507162 4.178444 2.754708 9.210400 3.736045 46 H 5.621562 6.933376 3.006168 9.654380 6.640427 47 H 6.627314 7.918406 3.469836 10.538804 7.732022 48 H 6.095237 6.952788 4.188064 11.338072 6.996799 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380470 1.552108 0.000000 14 C 4.801639 2.546742 1.563645 0.000000 15 C 5.891876 3.919459 2.561060 1.535051 0.000000 16 C 5.455920 2.975755 2.527326 1.506669 2.481830 17 C 7.229062 4.805549 4.827556 3.916472 4.667633 18 C 6.667968 4.391132 4.281424 3.673977 4.351639 19 C 10.330354 8.961133 8.939219 8.924431 9.274637 20 C 7.366192 5.365341 5.294158 4.938758 5.488087 21 C 8.345200 6.398603 6.530838 6.145095 6.774881 22 C 9.214886 7.475289 7.596897 7.342413 7.890616 23 C 9.213269 7.668103 7.634483 7.542100 7.939768 24 C 8.334095 6.830252 6.609471 6.601388 6.880630 25 C 7.367769 5.636495 5.356510 5.241275 5.570743 26 C 3.313411 2.514658 1.525440 2.537088 3.000436 27 C 3.711239 3.579587 2.535116 3.621904 3.666173 28 C 4.379428 4.715226 3.805639 4.765443 4.658594 29 C 4.705259 5.072305 4.346935 5.118573 5.099410 30 C 4.392319 4.384547 3.843941 4.416958 4.642278 31 C 3.702400 3.103889 2.557425 3.121709 3.620380 32 H 3.128339 4.456547 5.220769 6.623052 7.623281 33 H 1.080486 2.867041 3.580512 4.883176 5.917495 34 H 4.326763 2.644614 1.931328 2.507987 3.107137 35 H 4.933364 2.744570 2.164613 1.092171 2.154605 36 H 8.153326 5.766536 5.886879 4.952379 5.664531 37 H 8.588747 6.547054 6.816570 6.306915 7.048966 38 H 10.049024 8.333775 8.556345 8.272499 8.869305 39 H 8.580920 7.288469 6.952817 7.078235 7.223031 40 H 6.822571 5.152493 4.643008 4.617550 4.797706 41 H 3.979903 3.821845 2.729825 3.865831 3.819175 42 H 5.535993 6.119006 5.429691 6.169036 6.063387 43 H 5.047579 5.061100 4.689136 5.087622 5.353314 44 H 2.737445 1.090178 2.183709 2.824593 4.234393 45 H 3.301977 1.089541 2.177439 2.730612 4.176337 46 H 6.050588 4.215426 2.777052 2.167136 1.091028 47 H 6.849795 4.714549 3.512396 2.173208 1.092111 48 H 5.885022 4.246417 2.832502 2.175841 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228245 1.363561 0.000000 19 C 7.739095 6.607855 5.702157 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718352 3.028920 2.501466 3.717648 1.398531 22 C 5.973395 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198296 4.267479 1.434696 2.793822 24 C 5.540145 4.932870 3.762616 2.453798 2.418188 25 C 4.158402 3.753231 2.486498 3.719712 1.397671 26 C 3.869847 6.254720 5.768849 10.311355 6.779069 27 C 4.880527 7.249790 6.575015 10.562561 7.396979 28 C 6.130257 8.536180 7.923460 11.900615 8.774641 29 C 6.575743 8.987581 8.560700 12.938514 9.562224 30 C 5.867745 8.211921 7.964559 12.743785 9.100184 31 C 4.528027 6.853849 6.612102 11.496452 7.769600 32 H 6.742727 7.914476 7.011033 8.797907 7.081297 33 H 5.746400 7.658132 7.228177 11.255170 8.074413 34 H 2.474104 4.225373 3.211206 7.113440 3.810164 35 H 2.119766 4.262940 4.330781 9.802257 5.703116 36 H 3.490692 1.079139 2.203808 6.596908 2.931262 37 H 4.821513 2.743973 2.723856 4.582881 2.157279 38 H 6.860838 5.069337 4.645773 2.670527 3.401931 39 H 6.182210 5.870263 4.631731 2.672863 3.401049 40 H 3.778538 4.019627 2.684245 4.593210 2.146479 41 H 4.904316 7.156597 6.307574 9.811048 6.943496 42 H 7.639396 10.053126 9.636627 13.957802 10.632561 43 H 6.506239 8.763143 8.656881 13.628109 9.867352 44 H 3.400114 5.170526 5.022272 9.879268 6.135987 45 H 2.558896 3.944010 3.543077 8.124826 4.482526 46 H 2.770012 4.799527 4.202657 8.595204 5.103908 47 H 2.686094 4.466758 4.388921 9.434128 5.580497 48 H 3.436650 5.700031 5.408258 10.257294 6.537463 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781852 2.419209 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042201 9.084496 9.045261 7.945138 6.735437 27 C 8.719934 9.630796 9.394151 8.181343 7.095155 28 C 10.100124 11.012919 10.754757 9.521471 8.457532 29 C 10.849760 11.861603 11.730218 10.552577 9.408134 30 C 10.321281 11.431536 11.461734 10.378798 9.147405 31 C 8.966274 10.098750 10.187327 9.154904 7.893474 32 H 7.840251 8.276680 8.007294 7.256699 6.763068 33 H 9.082924 10.036268 10.088793 9.190058 8.144326 34 H 5.130289 6.017331 5.859923 4.746398 3.564651 35 H 6.797621 8.066598 8.396714 7.543973 6.170917 36 H 2.929304 4.245970 5.259992 5.268304 4.272720 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285350 9.081946 8.713638 7.448244 6.462949 42 H 11.926876 12.928191 12.768817 11.570954 10.447641 43 H 11.040689 12.203097 12.317349 11.281452 10.017601 44 H 7.090765 8.244614 8.557815 7.786994 6.556615 45 H 5.413431 6.511704 6.812621 6.099598 4.913798 46 H 6.457860 7.445138 7.323709 6.167842 4.937706 47 H 6.776723 7.932039 8.084737 7.119885 5.808047 48 H 7.837843 8.941711 8.944298 7.835661 6.553142 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426562 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392550 2.375050 2.714942 2.388914 1.381980 32 H 5.661002 5.655572 6.493333 7.263119 7.268282 33 H 3.139835 3.618990 4.026003 4.049300 3.616186 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758643 4.033989 4.985825 5.040579 4.088545 36 H 7.308538 8.324966 9.605882 10.026612 9.206699 37 H 8.337305 9.155011 10.520319 11.155525 10.503053 38 H 10.059582 10.651286 12.034960 12.853458 12.377007 39 H 8.172513 8.225595 9.514265 10.638436 10.605550 40 H 5.921302 6.165124 7.505884 8.506492 8.338078 41 H 2.144597 1.081320 2.145035 3.400513 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726108 3.969137 4.899060 4.952519 4.021202 45 H 3.460110 4.490125 5.708641 6.124914 5.416827 46 H 3.319188 3.651086 4.734061 5.440756 5.224077 47 H 4.011039 4.727885 5.640799 5.965561 5.414587 48 H 2.674018 3.196314 3.933216 4.245557 3.861637 31 32 33 34 35 31 C 0.000000 32 H 6.516426 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934812 4.911456 0.000000 35 H 2.822067 7.124877 4.814865 3.506072 0.000000 36 H 7.851692 8.718821 8.589460 5.264569 5.207351 37 H 9.126935 8.298018 9.263289 5.657346 6.806062 38 H 11.029194 9.025698 10.875288 7.038955 8.934045 39 H 9.456455 7.310491 9.459307 5.028690 8.083657 40 H 7.142004 6.411229 7.557579 2.781515 5.630640 41 H 3.363023 5.301016 4.159763 3.175947 4.518457 42 H 3.383933 8.049250 4.813644 6.931872 6.047482 43 H 2.131760 8.058643 4.140128 6.556103 4.556146 44 H 2.785525 5.155753 2.705641 3.635897 2.578565 45 H 4.092600 4.583710 3.796965 2.550777 3.021573 46 H 4.245150 7.382228 6.227203 2.679932 3.059485 47 H 4.435595 8.574514 6.848989 3.916099 2.519369 48 H 3.077745 7.890663 5.746799 3.777920 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318207 0.000000 38 H 4.710397 2.458442 0.000000 39 H 6.280032 4.949500 4.293819 0.000000 40 H 4.740677 4.289743 4.949693 2.472886 0.000000 41 H 8.232527 8.831841 10.124645 7.389804 5.487320 42 H 11.088058 12.237944 13.925120 11.616226 9.525911 43 H 9.708421 11.138185 13.116483 11.561469 9.251057 44 H 6.066390 7.098789 9.049593 8.302086 6.116738 45 H 4.852550 5.510600 7.327833 6.672110 4.604471 46 H 5.807930 6.890404 8.470687 6.393443 4.055723 47 H 5.354457 6.961439 8.862522 7.537823 5.147933 48 H 6.693408 8.112305 9.930225 8.103223 5.716296 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458654 5.951087 4.496231 0.000000 45 H 4.572992 7.182438 6.060069 1.771719 0.000000 46 H 3.492016 6.395880 6.057920 4.764047 4.401450 47 H 4.896172 6.880268 5.993626 4.925809 4.822357 48 H 3.557684 5.141864 4.557511 4.424708 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308875 0.0724183 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5226275520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000039 -0.000017 0.000016 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1366. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2029 963. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3138 1505. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 5 cycles NFock= 5 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 0.000000087 -0.000000497 -0.000000560 2 9 0.000000073 -0.000000117 -0.000000125 3 9 0.000000621 0.000000856 0.000000460 4 8 0.000000014 0.000000485 -0.000000095 5 7 -0.000000532 0.000000525 0.000001190 6 7 -0.000000109 -0.000000626 -0.000001009 7 7 -0.000000431 0.000000568 0.000000858 8 7 0.000000186 -0.000000517 0.000000063 9 7 -0.000000367 -0.000000292 0.000000177 10 6 -0.000000729 0.000000914 0.000001707 11 6 -0.000000029 -0.000000161 -0.000000034 12 6 -0.000000434 0.000000410 0.000000409 13 6 0.000000648 -0.000000013 -0.000000133 14 6 -0.000000097 -0.000000531 -0.000000358 15 6 0.000000812 -0.000000021 -0.000000486 16 6 -0.000000271 0.000000060 -0.000000320 17 6 -0.000000168 -0.000000669 -0.000000447 18 6 -0.000000137 -0.000000276 -0.000000553 19 6 -0.000000266 -0.000000040 -0.000000016 20 6 -0.000000158 -0.000000373 -0.000000123 21 6 -0.000000435 -0.000000367 -0.000000366 22 6 -0.000000382 -0.000000546 -0.000000077 23 6 -0.000000395 -0.000000260 -0.000000071 24 6 0.000000102 -0.000000129 -0.000000014 25 6 -0.000000206 -0.000000113 -0.000000143 26 6 0.000000172 0.000000264 0.000000068 27 6 0.000000261 0.000000604 0.000000207 28 6 0.000000819 0.000000529 0.000000157 29 6 0.000000395 0.000000536 0.000000340 30 6 0.000000335 0.000000347 -0.000000036 31 6 0.000000312 0.000000029 0.000000121 32 1 -0.000000541 0.000000472 0.000000893 33 1 -0.000000415 0.000000209 0.000000487 34 1 -0.000000023 0.000000038 0.000000198 35 1 0.000000194 -0.000000324 -0.000000357 36 1 -0.000000304 -0.000000846 -0.000000600 37 1 -0.000000537 -0.000000698 -0.000000455 38 1 -0.000000590 -0.000000629 -0.000000262 39 1 -0.000000028 0.000000089 0.000000097 40 1 0.000000061 0.000000023 -0.000000077 41 1 0.000000454 0.000000490 0.000000243 42 1 0.000000653 0.000000648 0.000000187 43 1 0.000000374 0.000000207 -0.000000038 44 1 -0.000000325 -0.000000178 0.000000136 45 1 -0.000000232 -0.000000099 -0.000000006 46 1 0.000000463 0.000000061 -0.000000354 47 1 0.000000495 -0.000000176 -0.000000580 48 1 0.000000610 0.000000137 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001707 RMS 0.000000437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000653 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 124 DE= 2.64D-11 DEPred=-6.05D-11 R=-4.36D-01 Trust test=-4.36D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00171 0.00277 0.00345 0.00476 0.00790 Eigenvalues --- 0.01018 0.01240 0.01452 0.01641 0.01698 Eigenvalues --- 0.01829 0.01951 0.02017 0.02113 0.02125 Eigenvalues --- 0.02177 0.02183 0.02212 0.02219 0.02233 Eigenvalues --- 0.02239 0.02247 0.02253 0.02264 0.02277 Eigenvalues --- 0.02287 0.02303 0.02305 0.02321 0.02363 Eigenvalues --- 0.02517 0.02625 0.02827 0.03320 0.03576 Eigenvalues --- 0.04329 0.04533 0.05033 0.05348 0.05488 Eigenvalues --- 0.05622 0.05769 0.06009 0.06290 0.06500 Eigenvalues --- 0.07355 0.08257 0.09128 0.09562 0.12803 Eigenvalues --- 0.15142 0.15780 0.15915 0.15983 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16021 Eigenvalues --- 0.16033 0.16080 0.16275 0.17078 0.17696 Eigenvalues --- 0.19089 0.19781 0.21488 0.22038 0.22293 Eigenvalues --- 0.22609 0.23011 0.23094 0.23616 0.23670 Eigenvalues --- 0.24146 0.24671 0.24919 0.24993 0.25079 Eigenvalues --- 0.25227 0.25522 0.25894 0.25981 0.27026 Eigenvalues --- 0.27624 0.28946 0.29557 0.30564 0.31102 Eigenvalues --- 0.32818 0.34275 0.34478 0.34532 0.34612 Eigenvalues --- 0.34739 0.35034 0.35063 0.35242 0.35480 Eigenvalues --- 0.35532 0.35568 0.35593 0.35612 0.35668 Eigenvalues --- 0.35848 0.35976 0.36105 0.36641 0.38068 Eigenvalues --- 0.39303 0.40244 0.40729 0.42616 0.42837 Eigenvalues --- 0.43416 0.44247 0.45253 0.46107 0.47015 Eigenvalues --- 0.47195 0.47304 0.47728 0.47852 0.48085 Eigenvalues --- 0.48397 0.48807 0.50438 0.52147 0.52527 Eigenvalues --- 0.53192 0.53979 0.55630 0.59839 0.63504 Eigenvalues --- 0.65519 1.23838 1.32307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.72527432D-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= 1.70720144D-03 Quartic linear search produced a step of -0.65151. Iteration 1 RMS(Cart)= 0.00003553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 -0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 0.00000 0.00000 -0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 0.00000 -0.00000 1.96173 A9 2.00845 -0.00000 -0.00000 0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 0.00000 -0.00000 1.92950 A13 2.14562 -0.00000 -0.00000 0.00000 -0.00000 2.14562 A14 2.20805 0.00000 0.00000 -0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 0.00000 1.96770 A16 1.90275 0.00000 -0.00000 -0.00000 -0.00000 1.90275 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92414 0.00000 0.00000 -0.00000 0.00000 1.92414 A19 1.91619 -0.00000 -0.00000 0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 0.00000 -0.00000 1.91854 A22 1.92441 0.00000 -0.00000 0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91266 0.00000 0.00000 -0.00000 0.00000 1.91266 A26 1.92729 -0.00000 -0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 -0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 0.00000 -0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88258 A30 1.90861 0.00000 0.00000 -0.00000 0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 -0.00000 0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 0.00000 0.00000 -0.00000 0.00000 1.89405 A38 1.88901 0.00000 -0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 -0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 -0.00000 0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 -0.00000 0.00000 2.11136 A44 2.24314 -0.00000 -0.00000 0.00000 0.00000 2.24314 A45 1.99026 0.00000 0.00000 -0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 -0.00000 0.00000 2.08586 A47 2.20697 -0.00000 -0.00000 0.00000 -0.00000 2.20697 A48 2.11367 -0.00000 -0.00000 0.00000 0.00000 2.11367 A49 2.09367 0.00000 -0.00000 0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 -0.00000 0.00000 2.07584 A51 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 -0.00000 0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 -0.00000 0.00000 2.07811 A54 2.09074 -0.00000 -0.00000 0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A57 2.09373 -0.00000 -0.00000 0.00000 -0.00000 2.09373 A58 2.09652 0.00000 -0.00000 0.00000 -0.00000 2.09652 A59 2.09294 0.00000 0.00000 -0.00000 0.00000 2.09294 A60 2.09176 -0.00000 -0.00000 0.00000 -0.00000 2.09176 A61 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A62 2.10009 0.00000 0.00000 -0.00000 0.00000 2.10009 A63 2.10695 -0.00000 -0.00000 0.00000 -0.00000 2.10695 A64 2.08219 -0.00000 -0.00000 0.00000 -0.00000 2.08219 A65 2.09403 0.00000 0.00000 -0.00000 0.00000 2.09403 A66 2.10458 0.00000 -0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 -0.00000 0.00000 -0.00000 2.04279 A69 2.09205 0.00000 0.00000 -0.00000 0.00000 2.09205 A70 2.08900 -0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 -0.00000 -0.00000 0.00000 -0.00000 2.10213 A72 2.07026 0.00000 0.00000 -0.00000 0.00000 2.07026 A73 2.07425 0.00000 0.00000 -0.00000 0.00000 2.07425 A74 2.13868 -0.00000 -0.00000 0.00000 -0.00000 2.13868 A75 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06294 A76 2.09652 -0.00000 -0.00000 0.00000 -0.00000 2.09652 A77 2.12373 -0.00000 -0.00000 0.00000 -0.00000 2.12373 A78 2.07881 -0.00000 -0.00000 -0.00000 -0.00000 2.07881 A79 2.12401 -0.00000 -0.00000 0.00000 -0.00000 2.12401 A80 2.08037 0.00000 0.00000 -0.00000 0.00000 2.08037 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 0.00000 -0.00000 0.00000 0.00000 2.05299 A83 2.15110 0.00000 -0.00000 0.00000 0.00000 2.15110 A84 3.14007 -0.00000 -0.00000 0.00000 -0.00000 3.14007 A85 3.14369 0.00000 0.00000 0.00000 0.00000 3.14369 D1 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D2 3.11414 -0.00000 0.00000 -0.00000 0.00000 3.11414 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11223 0.00000 0.00000 0.00000 0.00000 -3.11223 D5 1.22000 -0.00000 0.00001 0.00000 0.00001 1.22001 D6 -0.89179 0.00000 0.00001 0.00000 0.00001 -0.89178 D7 -2.98791 0.00000 0.00001 0.00000 0.00001 -2.98790 D8 0.00233 0.00000 0.00001 0.00000 0.00001 0.00234 D9 3.11245 0.00000 0.00001 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.419264D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972953 7.928201 6.664835 2 9 0 -2.016158 10.804522 2.820276 3 9 0 2.344726 9.414226 -0.075980 4 8 0 1.087820 8.427464 4.442851 5 7 0 1.127871 11.183913 5.098872 6 7 0 2.113238 10.903742 5.981232 7 7 0 2.743724 12.571455 4.596187 8 7 0 -0.486058 7.382803 6.488526 9 7 0 3.760050 4.253341 12.002151 10 6 0 3.054939 11.759005 5.639452 11 6 0 1.526722 12.177226 4.283531 12 6 0 -0.105709 10.428691 5.104398 13 6 0 -0.056828 9.192874 4.166631 14 6 0 -1.345891 8.330526 4.365783 15 6 0 -1.351025 7.105474 3.440796 16 6 0 -1.469457 7.876121 5.796971 17 6 0 -2.189803 7.236956 8.030571 18 6 0 -0.870088 7.019974 7.764925 19 6 0 2.981408 4.724924 11.288178 20 6 0 0.124256 6.439271 8.684712 21 6 0 -0.111598 6.383511 10.062084 22 6 0 0.818869 5.820911 10.917628 23 6 0 2.013445 5.308001 10.404198 24 6 0 2.264013 5.367364 9.031247 25 6 0 1.324900 5.929146 8.183007 26 6 0 0.055931 9.654896 2.717220 27 6 0 1.166439 9.314374 1.949500 28 6 0 1.262910 9.758378 0.642232 29 6 0 0.289382 10.541637 0.048765 30 6 0 -0.823595 10.889380 0.803624 31 6 0 -0.916902 10.443665 2.108423 32 1 0 3.998581 11.804269 6.164308 33 1 0 0.904321 12.576060 3.495496 34 1 0 0.953501 8.014715 5.316068 35 1 0 -2.208351 8.957936 4.130502 36 1 0 -2.739668 7.013054 8.931713 37 1 0 -1.023529 6.799245 10.475483 38 1 0 0.630521 5.783490 11.984224 39 1 0 3.191751 4.971232 8.635013 40 1 0 1.514481 5.971107 7.117719 41 1 0 1.950161 8.707145 2.381132 42 1 0 0.405460 10.868384 -0.977347 43 1 0 -1.620072 11.499997 0.395497 44 1 0 -0.926492 11.086842 4.818670 45 1 0 -0.258426 10.105047 6.133491 46 1 0 -0.459448 6.501163 3.614696 47 1 0 -2.233436 6.489528 3.626988 48 1 0 -1.363293 7.411826 2.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895847 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655787 4.232946 4.793052 0.000000 5 N 5.465222 3.901392 5.602822 2.833722 0.000000 6 N 5.932158 5.201288 6.241960 3.090316 1.352037 7 N 7.649804 5.378883 5.653002 4.465221 2.188366 8 N 2.552095 5.244562 7.431875 2.784456 4.357103 9 N 9.344777 12.672387 13.210569 9.039200 10.129978 10 C 7.215397 5.880036 6.218405 4.049763 2.082438 11 C 6.631131 4.071539 5.225766 3.778721 1.345561 12 C 4.111995 3.001380 5.819802 2.422203 1.446413 13 C 4.042797 2.872116 4.880185 1.404411 2.497363 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701616 3.809252 5.599699 2.949532 5.052505 16 C 1.736779 4.211309 7.169750 2.945723 4.263208 17 C 1.719411 6.317029 9.540368 5.003185 5.931297 18 C 2.541085 6.331337 8.806092 4.104949 5.332735 19 C 8.190891 11.560387 12.310118 8.009556 9.135735 20 C 3.986165 7.617637 9.514755 4.782755 6.031345 21 C 4.702629 8.695773 10.862739 6.098535 7.015242 22 C 6.074935 9.921737 11.666172 6.984926 7.919292 23 C 6.761098 10.196339 11.260771 6.791575 7.965995 24 C 6.291550 9.298318 9.966203 5.639240 7.112428 25 C 4.977209 7.980654 9.022011 4.504061 6.096169 26 C 5.266808 2.371879 3.619182 2.355671 3.026420 27 C 6.425763 3.620458 2.345400 2.647563 3.662677 28 C 7.587083 4.073153 1.343353 4.030718 4.681028 29 C 7.825935 3.614677 2.347564 4.941177 5.159376 30 C 6.909567 2.344417 3.603893 4.791504 4.726957 31 C 5.596052 1.358424 4.058273 3.678795 3.697547 32 H 7.992291 6.954073 6.883948 4.778992 3.124255 33 H 6.832316 3.481877 4.982710 4.259343 2.135149 34 H 4.152553 4.778166 5.741804 0.975147 3.181414 35 H 2.840390 2.272335 6.215561 3.353163 4.125905 36 H 2.455738 7.228302 10.618626 6.066308 6.858906 37 H 4.426718 8.696537 11.380538 6.595570 7.263731 38 H 6.773529 10.779314 12.710990 8.004500 8.764702 39 H 7.115395 9.744781 9.815245 5.826344 7.440517 40 H 4.916542 7.368536 8.018333 3.656589 5.603441 41 H 6.572208 4.508162 2.587092 2.252230 3.767844 42 H 8.857838 4.504470 2.586076 5.983498 6.127142 43 H 7.341159 2.553452 4.504704 5.757969 5.456449 44 H 4.192057 2.293612 6.120140 3.357229 2.075655 45 H 3.519892 3.815269 6.768394 2.735859 2.038678 46 H 4.202082 4.644711 5.474524 2.605861 5.162413 47 H 3.441683 4.395130 6.574603 3.930899 5.958362 48 H 4.593701 3.481202 4.884390 3.352518 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405758 6.398012 0.000000 9 N 9.120926 11.183571 7.630402 0.000000 10 C 1.317228 1.358431 5.693043 9.864893 0.000000 11 C 2.201806 1.316914 5.647989 11.285070 2.085396 12 C 2.432743 3.601248 3.367182 10.032848 3.470694 13 C 3.305909 4.409356 2.975197 10.018130 4.293870 14 C 4.603986 5.896059 2.478614 10.050283 5.722238 15 C 5.734263 6.926677 3.180211 10.370851 6.775099 16 C 4.694267 6.421755 1.299494 8.886874 5.964206 17 C 6.013424 8.036888 2.302590 7.750882 7.326234 18 C 5.212048 7.342989 1.381418 6.859047 6.510138 19 C 8.191165 10.315392 6.490324 1.156906 9.021741 20 C 5.585370 7.821850 2.466975 5.385415 6.794269 21 C 6.483497 8.736106 3.729493 4.826090 7.647390 22 C 7.202678 9.446456 4.874349 3.504855 8.253491 23 C 7.133366 9.328670 5.087711 2.591600 8.087211 24 C 6.322722 8.473419 4.253271 3.507912 7.278937 25 C 5.496898 7.681055 2.874709 4.829508 6.591659 26 C 4.055355 4.388743 4.436092 11.362537 4.686232 27 C 4.435919 4.483453 5.202353 11.549747 4.812318 28 C 5.526286 5.073457 6.548389 12.868135 5.673278 29 C 6.217052 5.551846 7.214574 13.945309 6.355004 30 C 5.952547 5.471624 6.687910 13.800501 6.259753 31 C 4.938833 4.910870 5.360952 12.572981 5.474834 32 H 2.097375 2.149941 6.306066 9.547451 1.080732 33 H 3.230636 2.143582 6.153154 12.238710 3.144724 34 H 3.183381 4.948435 1.961199 8.168743 4.305849 35 H 5.087975 6.147961 3.317773 10.941567 6.150215 36 H 6.884293 8.930856 3.344343 7.699997 8.181718 37 H 6.847226 9.059621 4.065125 5.629829 8.038677 38 H 8.028159 10.253058 5.831573 3.483624 9.046586 39 H 6.587899 8.618367 4.893808 3.489406 7.420645 40 H 5.097156 7.171733 2.528028 5.643667 6.169121 41 H 4.220468 4.524279 4.955778 10.755282 4.599025 42 H 7.165164 6.279507 8.287541 14.949229 7.182964 43 H 6.744891 6.151141 7.440583 14.702862 7.030070 44 H 3.259607 3.965358 4.086846 10.966441 4.120350 45 H 2.507167 4.178442 2.754720 9.210418 3.736046 46 H 5.621558 6.933404 3.006144 9.654340 6.640441 47 H 6.627317 7.918416 3.469823 10.538775 7.732032 48 H 6.095218 6.952788 4.188049 11.338041 6.996789 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380481 1.552108 0.000000 14 C 4.801642 2.546743 1.563646 0.000000 15 C 5.891884 3.919459 2.561059 1.535051 0.000000 16 C 5.455922 2.975748 2.527325 1.506669 2.481831 17 C 7.229048 4.805529 4.827550 3.916472 4.667641 18 C 6.667987 4.391131 4.281426 3.673976 4.351632 19 C 10.330441 8.961160 8.939234 8.924429 9.274611 20 C 7.366236 5.365352 5.294165 4.938757 5.488072 21 C 8.345232 6.398606 6.530842 6.145094 6.774870 22 C 9.214936 7.475301 7.596904 7.342412 7.890599 23 C 9.213345 7.668126 7.634496 7.542099 7.939744 24 C 8.334185 6.830282 6.609488 6.601385 6.880601 25 C 7.367845 5.636522 5.356526 5.241273 5.570717 26 C 3.313413 2.514658 1.525440 2.537088 3.000440 27 C 3.711256 3.579587 2.535116 3.621903 3.666174 28 C 4.379438 4.715227 3.805638 4.765442 4.658596 29 C 4.705253 5.072306 4.346935 5.118572 5.099415 30 C 4.392299 4.384547 3.843940 4.416957 4.642285 31 C 3.702381 3.103889 2.557425 3.121708 3.620387 32 H 3.128339 4.456548 5.220770 6.623063 7.623286 33 H 1.080487 2.867040 3.580527 4.883176 5.917507 34 H 4.326802 2.644619 1.931329 2.507983 3.107122 35 H 4.933357 2.744576 2.164614 1.092171 2.154604 36 H 8.153303 5.766511 5.886872 4.952379 5.664542 37 H 8.588756 6.547047 6.816568 6.306915 7.048961 38 H 10.049065 8.333782 8.556349 8.272499 8.869291 39 H 8.581029 7.288507 6.952839 7.078232 7.222998 40 H 6.822659 5.152526 4.643029 4.617546 4.797674 41 H 3.979935 3.821845 2.729825 3.865830 3.819172 42 H 5.535985 6.119007 5.429691 6.169035 6.063392 43 H 5.047550 5.061101 4.689136 5.087621 5.353323 44 H 2.737439 1.090178 2.183709 2.824584 4.234390 45 H 3.301974 1.089541 2.177439 2.730621 4.176340 46 H 6.050612 4.215427 2.777057 2.167137 1.091028 47 H 6.849799 4.714549 3.512396 2.173208 1.092111 48 H 5.885024 4.246416 2.832496 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607855 5.702157 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718353 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198295 4.267479 1.434696 2.793822 24 C 5.540144 4.932870 3.762616 2.453797 2.418188 25 C 4.158402 3.753231 2.486498 3.719712 1.397671 26 C 3.869846 6.254714 5.768851 10.311371 6.779075 27 C 4.880528 7.249790 6.575019 10.562579 7.396988 28 C 6.130257 8.536178 7.923464 11.900633 8.774650 29 C 6.575741 8.987575 8.560701 12.938531 9.562231 30 C 5.867741 8.211911 7.964558 12.743801 9.100189 31 C 4.528022 6.853838 6.612100 11.496466 7.769605 32 H 6.742753 7.914504 7.011091 8.798057 7.081387 33 H 5.746392 7.658102 7.228184 11.255244 8.074443 34 H 2.474106 4.225375 3.211212 7.113454 3.810175 35 H 2.119766 4.262940 4.330783 9.802261 5.703118 36 H 3.490691 1.079139 2.203808 6.596907 2.931262 37 H 4.821513 2.743972 2.723856 4.582882 2.157279 38 H 6.860839 5.069336 4.645773 2.670527 3.401931 39 H 6.182210 5.870263 4.631731 2.672863 3.401049 40 H 3.778537 4.019627 2.684244 4.593210 2.146479 41 H 4.904319 7.156600 6.307581 9.811067 6.943508 42 H 7.639393 10.053121 9.636628 13.957819 10.632567 43 H 6.506234 8.763131 8.656878 13.628123 9.867355 44 H 3.400090 5.170482 5.022252 9.879283 6.135981 45 H 2.558896 3.943992 3.543076 8.124842 4.482532 46 H 2.770010 4.799529 4.202641 8.595165 5.103881 47 H 2.686100 4.466777 4.388919 9.434101 5.580485 48 H 3.436651 5.700039 5.408251 10.257264 6.537447 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042204 9.084503 9.045274 7.945155 6.735452 27 C 8.719940 9.630805 9.394167 8.181363 7.095173 28 C 10.100129 11.012927 10.754773 9.521491 8.457549 29 C 10.849763 11.861610 11.730232 10.552595 9.408149 30 C 10.321283 11.431542 11.461746 10.378814 9.147417 31 C 8.966275 10.098755 10.187339 9.154919 7.893486 32 H 7.840335 8.276786 8.007430 7.256847 6.763193 33 H 9.082942 10.036303 10.088855 9.190136 8.144391 34 H 5.130295 6.017339 5.859936 4.746416 3.564670 35 H 6.797625 8.066602 8.396717 7.543975 6.170918 36 H 2.929303 4.245969 5.259991 5.268304 4.272720 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285358 9.081956 8.713655 7.448267 6.462970 42 H 11.926880 12.928198 12.768831 11.570972 10.447656 43 H 11.040689 12.203101 12.317360 11.281466 10.017612 44 H 7.090752 8.244611 8.557825 7.787012 6.556627 45 H 5.413431 6.511709 6.812635 6.099618 4.913816 46 H 6.457837 7.445110 7.323673 6.167801 4.937668 47 H 6.776717 7.932027 8.084713 7.119854 5.808020 48 H 7.837831 8.941693 8.944271 7.835629 6.553114 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660982 5.655547 6.493296 7.263076 7.268242 33 H 3.139853 3.619034 4.026044 4.049318 3.616180 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758639 4.033984 4.985818 5.040571 4.088538 36 H 7.308530 8.324965 9.605879 10.026605 9.206686 37 H 8.337303 9.155011 10.520318 11.155523 10.503049 38 H 10.059587 10.651292 12.034967 12.853464 12.377010 39 H 8.172536 8.225621 9.514291 10.638459 10.605571 40 H 5.921322 6.165148 7.505906 8.506511 8.338094 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969149 4.899074 4.952534 4.021216 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319203 3.651101 4.734079 5.440776 5.224096 47 H 4.011039 4.727883 5.640796 5.965558 5.414586 48 H 2.674016 3.196304 3.933209 4.245558 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516396 0.000000 33 H 3.128567 4.158445 0.000000 34 H 4.437025 4.934850 4.911494 0.000000 35 H 2.822062 7.124885 4.814849 3.506072 0.000000 36 H 7.851678 8.718845 8.589420 5.264571 5.207350 37 H 9.126931 8.298077 9.263283 5.657348 6.806067 38 H 11.029197 9.025798 10.875315 7.038962 8.934050 39 H 9.456475 7.310660 9.459407 5.028712 8.083658 40 H 7.142019 6.411359 7.557658 2.781542 5.630639 41 H 3.363022 5.301002 4.159818 3.175947 4.518453 42 H 3.383933 8.049201 4.813662 6.931872 6.047473 43 H 2.131760 8.058600 4.140104 6.556103 4.556139 44 H 2.785536 5.155753 2.705630 3.635897 2.578561 45 H 4.092606 4.583712 3.796959 2.550772 3.021595 46 H 4.245167 7.382241 6.227234 2.679913 3.059485 47 H 4.435595 8.574527 6.848991 3.916089 2.519364 48 H 3.077754 7.890651 5.746809 3.777897 2.474229 36 37 38 39 40 36 H 0.000000 37 H 2.318205 0.000000 38 H 4.710395 2.458442 0.000000 39 H 6.280032 4.949500 4.293819 0.000000 40 H 4.740677 4.289743 4.949693 2.472886 0.000000 41 H 8.232530 8.831842 10.124653 7.389832 5.487347 42 H 11.088050 12.237942 13.925125 11.616250 9.525929 43 H 9.708405 11.138180 13.116486 11.561489 9.251071 44 H 6.066339 7.098763 9.049585 8.302113 6.116757 45 H 4.852528 5.510591 7.327835 6.672136 4.604494 46 H 5.807935 6.890388 8.470661 6.393397 4.055678 47 H 5.354480 6.961443 8.862513 7.537784 5.147897 48 H 6.693419 8.112300 9.930210 8.103185 5.716262 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951103 4.496244 0.000000 45 H 4.572984 7.182439 6.060077 1.771719 0.000000 46 H 3.492028 6.395900 6.057939 4.764046 4.401445 47 H 4.896169 6.880265 5.993625 4.925800 4.822365 48 H 3.557666 5.141865 4.557524 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5214897503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= -0.000009 -0.000008 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000037 0.000012 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2388 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2614 2496. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000037 -0.000000676 -0.000000612 2 9 0.000000061 -0.000000072 -0.000000125 3 9 0.000000671 0.000000862 0.000000436 4 8 0.000000053 0.000000252 0.000000061 5 7 -0.000000147 -0.000000008 0.000000436 6 7 -0.000000639 0.000000437 0.000000416 7 7 -0.000000475 0.000000544 0.000000782 8 7 0.000000122 -0.000000222 -0.000000103 9 7 -0.000000328 -0.000000215 0.000000159 10 6 -0.000000384 0.000000180 0.000000828 11 6 -0.000000373 0.000000338 0.000000497 12 6 -0.000000248 0.000000007 0.000000168 13 6 0.000000242 0.000000048 -0.000000089 14 6 0.000000125 -0.000000234 -0.000000300 15 6 0.000000613 -0.000000070 -0.000000423 16 6 -0.000000039 -0.000000249 -0.000000385 17 6 -0.000000179 -0.000000627 -0.000000422 18 6 -0.000000155 -0.000000365 -0.000000443 19 6 -0.000000434 -0.000000114 -0.000000077 20 6 -0.000000160 -0.000000370 -0.000000176 21 6 -0.000000394 -0.000000428 -0.000000332 22 6 -0.000000297 -0.000000503 -0.000000159 23 6 -0.000000317 -0.000000245 -0.000000055 24 6 -0.000000037 -0.000000154 0.000000060 25 6 -0.000000166 -0.000000132 -0.000000102 26 6 0.000000208 0.000000202 0.000000053 27 6 0.000000322 0.000000537 0.000000231 28 6 0.000000667 0.000000566 0.000000189 29 6 0.000000491 0.000000532 0.000000267 30 6 0.000000333 0.000000303 0.000000020 31 6 0.000000274 0.000000068 0.000000055 32 1 -0.000000560 0.000000473 0.000000897 33 1 -0.000000308 0.000000238 0.000000491 34 1 0.000000040 0.000000158 0.000000064 35 1 0.000000222 -0.000000217 -0.000000331 36 1 -0.000000297 -0.000000800 -0.000000592 37 1 -0.000000510 -0.000000642 -0.000000424 38 1 -0.000000568 -0.000000576 -0.000000255 39 1 -0.000000034 0.000000066 0.000000091 40 1 0.000000066 -0.000000019 -0.000000091 41 1 0.000000459 0.000000531 0.000000255 42 1 0.000000645 0.000000649 0.000000218 43 1 0.000000357 0.000000208 -0.000000023 44 1 -0.000000231 -0.000000080 0.000000067 45 1 -0.000000308 -0.000000180 0.000000026 46 1 0.000000518 0.000000083 -0.000000358 47 1 0.000000534 -0.000000192 -0.000000562 48 1 0.000000605 0.000000105 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000897 RMS 0.000000370 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 0.000000076 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 125 DE= -2.00D-11 DEPred=-5.42D-11 R= 3.69D-01 Trust test= 3.69D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00171 0.00277 0.00345 0.00476 0.00790 Eigenvalues --- 0.01018 0.01240 0.01452 0.01641 0.01698 Eigenvalues --- 0.01829 0.01951 0.02017 0.02113 0.02125 Eigenvalues --- 0.02177 0.02183 0.02212 0.02219 0.02233 Eigenvalues --- 0.02239 0.02247 0.02253 0.02264 0.02277 Eigenvalues --- 0.02287 0.02303 0.02305 0.02321 0.02363 Eigenvalues --- 0.02517 0.02625 0.02827 0.03320 0.03576 Eigenvalues --- 0.04329 0.04533 0.05033 0.05348 0.05488 Eigenvalues --- 0.05622 0.05769 0.06009 0.06290 0.06500 Eigenvalues --- 0.07355 0.08257 0.09128 0.09562 0.12803 Eigenvalues --- 0.15142 0.15780 0.15915 0.15983 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16021 Eigenvalues --- 0.16033 0.16080 0.16275 0.17078 0.17696 Eigenvalues --- 0.19089 0.19781 0.21488 0.22038 0.22293 Eigenvalues --- 0.22609 0.23011 0.23094 0.23616 0.23670 Eigenvalues --- 0.24146 0.24671 0.24919 0.24993 0.25079 Eigenvalues --- 0.25227 0.25522 0.25894 0.25981 0.27026 Eigenvalues --- 0.27624 0.28946 0.29557 0.30564 0.31102 Eigenvalues --- 0.32818 0.34275 0.34478 0.34532 0.34612 Eigenvalues --- 0.34739 0.35034 0.35063 0.35242 0.35480 Eigenvalues --- 0.35532 0.35568 0.35593 0.35612 0.35668 Eigenvalues --- 0.35848 0.35976 0.36105 0.36641 0.38068 Eigenvalues --- 0.39303 0.40244 0.40729 0.42616 0.42837 Eigenvalues --- 0.43416 0.44247 0.45253 0.46107 0.47015 Eigenvalues --- 0.47195 0.47304 0.47728 0.47852 0.48085 Eigenvalues --- 0.48397 0.48807 0.50438 0.52147 0.52527 Eigenvalues --- 0.53192 0.53979 0.55630 0.59839 0.63504 Eigenvalues --- 0.65519 1.23838 1.32307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.33530665D-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= 1.70720147D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73333 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -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 0.000366 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-6.064802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972957 7.928145 6.664808 2 9 0 -2.016170 10.804522 2.820269 3 9 0 2.344723 9.414255 -0.075987 4 8 0 1.087813 8.427462 4.442832 5 7 0 1.127870 11.183891 5.098896 6 7 0 2.113218 10.903700 5.981270 7 7 0 2.743737 12.571439 4.596271 8 7 0 -0.486050 7.382797 6.488512 9 7 0 3.760061 4.253397 12.002172 10 6 0 3.054930 11.758966 5.639527 11 6 0 1.526740 12.177219 4.283583 12 6 0 -0.105718 10.428681 5.104396 13 6 0 -0.056835 9.192871 4.166617 14 6 0 -1.345894 8.330514 4.365767 15 6 0 -1.351025 7.105470 3.440769 16 6 0 -1.469454 7.876100 5.796953 17 6 0 -2.189801 7.236914 8.030548 18 6 0 -0.870081 7.019960 7.764907 19 6 0 2.981418 4.724966 11.288191 20 6 0 0.124266 6.439274 8.684702 21 6 0 -0.111550 6.383614 10.062084 22 6 0 0.818918 5.821026 10.917636 23 6 0 2.013454 5.308030 10.404203 24 6 0 2.263985 5.367293 9.031241 25 6 0 1.324872 5.929064 8.182992 26 6 0 0.055921 9.654901 2.717210 27 6 0 1.166432 9.314387 1.949490 28 6 0 1.262904 9.758399 0.642225 29 6 0 0.289374 10.541658 0.048761 30 6 0 -0.823606 10.889393 0.803619 31 6 0 -0.916913 10.443670 2.108416 32 1 0 3.998561 11.804216 6.164403 33 1 0 0.904353 12.576070 3.495545 34 1 0 0.953498 8.014718 5.316052 35 1 0 -2.208358 8.957921 4.130492 36 1 0 -2.739664 7.012994 8.931686 37 1 0 -1.023449 6.799421 10.475480 38 1 0 0.630602 5.783684 11.984241 39 1 0 3.191693 4.971093 8.635004 40 1 0 1.514421 5.970951 7.117695 41 1 0 1.950155 8.707157 2.381118 42 1 0 0.405452 10.868411 -0.977349 43 1 0 -1.620083 11.500010 0.395494 44 1 0 -0.926491 11.086843 4.818663 45 1 0 -0.258451 10.105027 6.133482 46 1 0 -0.459449 6.501157 3.614662 47 1 0 -2.233437 6.489523 3.626953 48 1 0 -1.363292 7.411836 2.393461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895862 0.000000 3 F 8.713470 5.416506 0.000000 4 O 4.655787 4.232947 4.793048 0.000000 5 N 5.465230 3.901416 5.602835 2.833713 0.000000 6 N 5.932144 5.201308 6.241987 3.090308 1.352036 7 N 7.649811 5.378931 5.653054 4.465218 2.188367 8 N 2.552095 5.244566 7.431873 2.784452 4.357073 9 N 9.344772 12.672388 13.210585 9.039211 10.129926 10 C 7.215387 5.880071 6.218454 4.049759 2.082439 11 C 6.631149 4.071584 5.225794 3.778717 1.345561 12 C 4.112010 3.001386 5.819801 2.422202 1.446414 13 C 4.042803 2.872118 4.880183 1.404410 2.497365 14 C 2.845140 2.993083 5.875740 2.436856 3.846914 15 C 3.701606 3.809255 5.599697 2.949529 5.052507 16 C 1.736779 4.211318 7.169748 2.945719 4.263198 17 C 1.719412 6.317038 9.540368 5.003185 5.931285 18 C 2.541084 6.331340 8.806091 4.104947 5.332705 19 C 8.190885 11.560388 12.310132 8.009566 9.135684 20 C 3.986163 7.617639 9.514757 4.782758 6.031303 21 C 4.702628 8.695739 10.862713 6.098506 7.015130 22 C 6.074933 9.921709 11.666153 6.984905 7.919186 23 C 6.761093 10.196340 11.260782 6.791584 7.965945 24 C 6.291544 9.298352 9.966244 5.639282 7.112447 25 C 4.977202 7.980692 9.022050 4.504108 6.096201 26 C 5.266813 2.371879 3.619182 2.355669 3.026436 27 C 6.425763 3.620458 2.345400 2.647560 3.662689 28 C 7.587085 4.073153 1.343352 4.030715 4.681045 29 C 7.825940 3.614677 2.347565 4.941174 5.159400 30 C 6.909576 2.344417 3.603893 4.791503 4.726985 31 C 5.596061 1.358424 4.058273 3.678793 3.697572 32 H 7.992271 6.954107 6.884008 4.778988 3.124256 33 H 6.832347 3.481930 4.982728 4.259338 2.135148 34 H 4.152551 4.778166 5.741803 0.975147 3.181387 35 H 2.840389 2.272345 6.215565 3.353161 4.125914 36 H 2.455741 7.228315 10.618626 6.066310 6.858898 37 H 4.426717 8.696469 11.380483 6.595513 7.263567 38 H 6.773530 10.779266 12.710954 8.004464 8.764558 39 H 7.115387 9.744838 9.815315 5.826414 7.440583 40 H 4.916531 7.368606 8.018404 3.656683 5.603545 41 H 6.572206 4.508162 2.587090 2.252227 3.767848 42 H 8.857843 4.504469 2.586077 5.983495 6.127167 43 H 7.341171 2.553454 4.504704 5.757968 5.456480 44 H 4.192093 2.293618 6.120130 3.357228 2.075656 45 H 3.519896 3.815265 6.768396 2.735864 2.038676 46 H 4.202072 4.644716 5.474524 2.605865 5.162415 47 H 3.441669 4.395128 6.574600 3.930899 5.958363 48 H 4.593692 3.481197 4.884386 3.352512 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257682 0.000000 8 N 4.405706 6.397976 0.000000 9 N 9.120849 11.183474 7.630403 0.000000 10 C 1.317228 1.358431 5.692993 9.864788 0.000000 11 C 2.201805 1.316915 5.647966 11.285003 2.085397 12 C 2.432741 3.601250 3.367170 10.032831 3.470695 13 C 3.305909 4.409368 2.975195 10.018134 4.293878 14 C 4.603976 5.896071 2.478618 10.050291 5.722237 15 C 5.734255 6.926693 3.180225 10.370880 6.775102 16 C 4.694238 6.421746 1.299495 8.886875 5.964183 17 C 6.013388 8.036866 2.302591 7.750873 7.326196 18 C 5.211993 7.342946 1.381418 6.859045 6.510079 19 C 8.191089 10.315300 6.490325 1.156906 9.021639 20 C 5.585300 7.821786 2.466976 5.385413 6.794190 21 C 6.483349 8.735957 3.729482 4.826089 7.647223 22 C 7.202535 9.446304 4.874342 3.504854 8.253322 23 C 7.133290 9.328585 5.087712 2.591600 8.087113 24 C 6.322726 8.473419 4.253283 3.507911 7.278929 25 C 5.496915 7.681073 2.874724 4.829507 6.591667 26 C 4.055374 4.388783 4.436091 11.362544 4.686265 27 C 4.435941 4.483495 5.202351 11.549760 4.812356 28 C 5.526314 5.073514 6.548389 12.868148 5.673328 29 C 6.217085 5.551915 7.214574 13.945320 6.355062 30 C 5.952579 5.471693 6.687912 13.800508 6.259808 31 C 4.938858 4.910925 5.360954 12.572986 5.474877 32 H 2.097376 2.149942 6.306007 9.547319 1.080732 33 H 3.230635 2.143584 6.153142 12.238654 3.144725 34 H 3.183345 4.948409 1.961194 8.168753 4.305816 35 H 5.087971 6.147984 3.317773 10.941568 6.150222 36 H 6.884259 8.930836 3.344343 7.699979 8.181680 37 H 6.847023 9.059414 4.065100 5.629831 8.038452 38 H 8.027975 10.252856 5.831561 3.483621 9.046367 39 H 6.587962 8.618426 4.893826 3.489405 7.420701 40 H 5.097258 7.171837 2.528056 5.643669 6.169220 41 H 4.220484 4.524306 4.955775 10.755297 4.599054 42 H 7.165200 6.279580 8.287542 14.949240 7.183027 43 H 6.744925 6.151213 7.440587 14.702868 7.030127 44 H 3.259605 3.965358 4.086849 10.966428 4.120350 45 H 2.507162 4.178437 2.754702 9.210404 3.736040 46 H 5.621551 6.933417 3.006162 9.654377 6.640444 47 H 6.627305 7.918430 3.469845 10.538813 7.732031 48 H 6.095212 6.952810 4.188060 11.338069 6.996798 11 12 13 14 15 11 C 0.000000 12 C 2.529040 0.000000 13 C 3.380492 1.552109 0.000000 14 C 4.801658 2.546745 1.563647 0.000000 15 C 5.891902 3.919461 2.561059 1.535051 0.000000 16 C 5.455923 2.975748 2.527325 1.506669 2.481834 17 C 7.229041 4.805532 4.827553 3.916473 4.667643 18 C 6.667960 4.391122 4.281425 3.673977 4.351643 19 C 10.330377 8.961143 8.939237 8.924436 9.274637 20 C 7.366193 5.365338 5.294165 4.938761 5.488090 21 C 8.345114 6.398537 6.530807 6.145084 6.774894 22 C 9.214818 7.475239 7.596877 7.342407 7.890627 23 C 9.213286 7.668110 7.634498 7.542105 7.939769 24 C 8.334199 6.830318 6.609524 6.601405 6.880620 25 C 7.367875 5.636568 5.356568 5.241294 5.570730 26 C 3.313446 2.514660 1.525440 2.537090 3.000438 27 C 3.711283 3.579588 2.535114 3.621903 3.666172 28 C 4.379474 4.715228 3.805638 4.765443 4.658594 29 C 4.705301 5.072308 4.346934 5.118574 5.099413 30 C 4.392354 4.384552 3.843941 4.416961 4.642284 31 C 3.702429 3.103893 2.557425 3.121712 3.620386 32 H 3.128340 4.456548 5.220777 6.623058 7.623284 33 H 1.080487 2.867041 3.580539 4.883200 5.917533 34 H 4.326779 2.644609 1.931326 2.507982 3.107128 35 H 4.933384 2.744579 2.164614 1.092171 2.154602 36 H 8.153300 5.766519 5.886877 4.952381 5.664543 37 H 8.588584 6.546931 6.816502 6.306886 7.048981 38 H 10.048905 8.333693 8.556305 8.272486 8.869322 39 H 8.581094 7.288578 6.952900 7.078262 7.223014 40 H 6.822765 5.152629 4.643111 4.617581 4.797677 41 H 3.979948 3.821845 2.729823 3.865828 3.819168 42 H 5.536034 6.119009 5.429690 6.169037 6.063390 43 H 5.047608 5.061107 4.689137 5.087627 5.353323 44 H 2.737440 1.090178 2.183711 2.824599 4.234401 45 H 3.301971 1.089540 2.177438 2.730613 4.176334 46 H 6.050627 4.215433 2.777063 2.167139 1.091028 47 H 6.849816 4.714550 3.512395 2.173206 1.092111 48 H 5.885043 4.246412 2.832490 2.175837 1.091267 16 17 18 19 20 16 C 0.000000 17 C 2.432366 0.000000 18 C 2.228244 1.363560 0.000000 19 C 7.739096 6.607846 5.702154 0.000000 20 C 3.597709 2.533585 1.473751 4.228513 0.000000 21 C 4.718343 3.028926 2.501465 3.717647 1.398531 22 C 5.973389 4.403682 3.772249 2.452563 2.418836 23 C 6.320790 5.198288 4.267477 1.434696 2.793820 24 C 5.540153 4.932857 3.762615 2.453797 2.418187 25 C 4.158412 3.753217 2.486497 3.719712 1.397670 26 C 3.869847 6.254717 5.768850 10.311377 6.779077 27 C 4.880526 7.249790 6.575018 10.562589 7.396991 28 C 6.130257 8.536180 7.923464 11.900644 8.774653 29 C 6.575742 8.987578 8.560702 12.938539 9.562233 30 C 5.867745 8.211917 7.964559 12.743806 9.100191 31 C 4.528026 6.853844 6.612101 11.496470 7.769606 32 H 6.742722 7.914453 7.011019 8.797929 7.081291 33 H 5.746404 7.658108 7.228169 11.255192 8.074413 34 H 2.474101 4.225375 3.211210 7.113464 3.810177 35 H 2.119766 4.262938 4.330780 9.802262 5.703117 36 H 3.490693 1.079139 2.203807 6.596890 2.931254 37 H 4.821491 2.743988 2.723851 4.582884 2.157277 38 H 6.860829 5.069343 4.645772 2.670526 3.401930 39 H 6.182224 5.870246 4.631730 2.672863 3.401049 40 H 3.778553 4.019605 2.684241 4.593211 2.146478 41 H 4.904315 7.156599 6.307579 9.811080 6.943510 42 H 7.639395 10.053124 9.636628 13.957829 10.632570 43 H 6.506241 8.763139 8.656882 13.628128 9.867359 44 H 3.400107 5.170503 5.022257 9.879272 6.135979 45 H 2.558886 3.943988 3.543061 8.124828 4.482515 46 H 2.770013 4.799532 4.202655 8.595200 5.103906 47 H 2.686106 4.466783 4.388938 9.434137 5.580512 48 H 3.436651 5.700041 5.408259 10.257290 6.537463 21 22 23 24 25 21 C 0.000000 22 C 1.383563 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781854 2.419210 1.396890 0.000000 25 C 2.408508 2.783153 2.406991 1.384574 0.000000 26 C 8.042172 9.084478 9.045279 7.945194 6.735493 27 C 8.719911 9.630783 9.394175 8.181404 7.095215 28 C 10.100101 11.012907 10.754782 9.521532 8.457590 29 C 10.849733 11.861587 11.730239 10.552634 9.408188 30 C 10.321251 11.431516 11.461751 10.378851 9.147457 31 C 8.966242 10.098728 10.187342 9.154956 7.893525 32 H 7.840144 8.276589 8.007309 7.256824 6.763189 33 H 9.082841 10.036202 10.088809 9.190157 8.144427 34 H 5.130267 6.017320 5.859944 4.746457 3.564718 35 H 6.797606 8.066588 8.396717 7.543991 6.170935 36 H 2.929318 4.245974 5.259975 5.268277 4.272692 37 H 1.084137 2.132387 3.384097 3.865752 3.395237 38 H 2.146018 1.083745 2.152916 3.400225 3.866864 39 H 3.865642 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865974 3.389636 2.141939 1.082839 41 H 8.285331 9.081938 8.713665 7.448309 6.463012 42 H 11.926851 12.928176 12.768838 11.571012 10.447695 43 H 11.040658 12.203076 12.317364 11.281503 10.017651 44 H 7.090694 8.244559 8.557816 7.787053 6.556678 45 H 5.413355 6.511645 6.812620 6.099657 4.913865 46 H 6.457871 7.445148 7.323706 6.167824 4.937685 47 H 6.776765 7.932076 8.084747 7.119869 5.808027 48 H 7.837849 8.941716 8.944295 7.835650 6.553130 26 27 28 29 30 26 C 0.000000 27 C 1.392328 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821606 2.426561 1.383277 0.000000 30 C 2.441182 2.784584 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714943 2.388914 1.381980 32 H 5.661016 5.655590 6.493354 7.263140 7.268301 33 H 3.139884 3.619053 4.026073 4.049365 3.616239 34 H 3.201535 3.615000 4.998082 5.879698 5.637722 35 H 2.758641 4.033986 4.985823 5.040577 4.088545 36 H 7.308535 8.324966 9.605882 10.026610 9.206694 37 H 8.337239 9.154952 10.520260 11.155462 10.502985 38 H 10.059544 10.651254 12.034928 12.853421 12.376966 39 H 8.172600 8.225690 9.514360 10.638525 10.605634 40 H 5.921400 6.165226 7.505981 8.506582 8.338165 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400068 2.142515 1.083117 2.163995 43 H 3.406433 3.867365 3.377232 2.164414 1.083418 44 H 2.726114 3.969141 4.899067 4.952527 4.021213 45 H 3.460109 4.490122 5.708641 6.124916 5.416832 46 H 3.319206 3.651103 4.734079 5.440776 5.224097 47 H 4.011035 4.727879 5.640793 5.965553 5.414581 48 H 2.674008 3.196297 3.933204 4.245552 3.861640 31 32 33 34 35 31 C 0.000000 32 H 6.516441 0.000000 33 H 3.128620 4.158447 0.000000 34 H 4.437023 4.934816 4.911476 0.000000 35 H 2.822068 7.124888 4.814886 3.506068 0.000000 36 H 7.851686 8.718793 8.589430 5.264571 5.207350 37 H 9.126865 8.297828 9.263131 5.657293 6.806027 38 H 11.029152 9.025546 10.875174 7.038928 8.934027 39 H 9.456537 7.310709 9.459473 5.028778 8.083685 40 H 7.142092 6.411451 7.557761 2.781643 5.630671 41 H 3.363022 5.301036 4.159824 3.175946 4.518453 42 H 3.383933 8.049273 4.813708 6.931870 6.047480 43 H 2.131761 8.058661 4.140169 6.556102 4.556149 44 H 2.785535 5.155752 2.705630 3.635891 2.578579 45 H 4.092604 4.583705 3.796956 2.550766 3.021582 46 H 4.245169 7.382240 6.227256 2.679927 3.059485 47 H 4.435591 8.574521 6.849018 3.916099 2.519358 48 H 3.077747 7.890658 5.746836 3.777899 2.474225 36 37 38 39 40 36 H 0.000000 37 H 2.318255 0.000000 38 H 4.710412 2.458447 0.000000 39 H 6.279998 4.949501 4.293819 0.000000 40 H 4.740639 4.289740 4.949694 2.472889 0.000000 41 H 8.232529 8.831788 10.124618 7.389904 5.487427 42 H 11.088056 12.237881 13.925084 11.616317 9.526000 43 H 9.708417 11.138116 13.116441 11.561551 9.251141 44 H 6.066366 7.098659 9.049504 8.302186 6.116858 45 H 4.852529 5.510463 7.327742 6.672210 4.604600 46 H 5.807934 6.890419 8.470704 6.393415 4.055677 47 H 5.354483 6.961497 8.862572 7.537788 5.147877 48 H 6.693420 8.112311 9.930234 8.103208 5.716273 41 42 43 44 45 41 H 0.000000 42 H 4.282105 0.000000 43 H 4.948669 2.527134 0.000000 44 H 4.458657 5.951096 4.496244 0.000000 45 H 4.572988 7.182440 6.060077 1.771719 0.000000 46 H 3.492028 6.395899 6.057941 4.764059 4.401447 47 H 4.896166 6.880260 5.993622 4.925812 4.822357 48 H 3.557659 5.141860 4.557519 4.424712 4.739379 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771328 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308877 0.0724179 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5206862505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000097 0.000003 -0.000016 Rot= 1.000000 -0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3102 759. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2791 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000083 -0.000000338 -0.000000439 2 9 0.000000169 -0.000000324 0.000000051 3 9 0.000000713 0.000000840 0.000000307 4 8 0.000000461 -0.000000027 0.000000517 5 7 -0.000000420 0.000000412 0.000000162 6 7 -0.000000140 -0.000000207 0.000001258 7 7 -0.000000746 0.000000387 0.000000571 8 7 -0.000000407 -0.000000008 -0.000000609 9 7 -0.000000828 -0.000000011 -0.000000318 10 6 -0.000001116 0.000000357 0.000000176 11 6 -0.000000304 0.000000085 0.000000756 12 6 0.000000150 -0.000000211 -0.000000150 13 6 -0.000000078 0.000000095 0.000000110 14 6 0.000000965 0.000000249 0.000000001 15 6 -0.000000040 0.000000048 -0.000000286 16 6 -0.000000289 -0.000000914 -0.000000238 17 6 -0.000000269 -0.000000530 -0.000000695 18 6 0.000000089 -0.000000525 -0.000000066 19 6 0.000000416 -0.000000464 0.000000719 20 6 -0.000000174 -0.000000239 -0.000000437 21 6 -0.000000264 -0.000000742 -0.000000264 22 6 -0.000000931 -0.000000185 -0.000000533 23 6 -0.000000218 -0.000000350 -0.000000113 24 6 -0.000000624 0.000000212 -0.000000412 25 6 0.000000309 -0.000000156 -0.000000056 26 6 0.000000183 0.000000538 0.000000043 27 6 0.000000882 0.000000187 0.000000071 28 6 0.000000261 0.000000654 0.000000445 29 6 0.000000731 0.000000565 -0.000000174 30 6 0.000000486 0.000000177 0.000000256 31 6 0.000000154 0.000000524 -0.000000126 32 1 -0.000000611 0.000000465 0.000000838 33 1 -0.000000140 0.000000406 0.000000363 34 1 0.000000596 -0.000000177 0.000000091 35 1 -0.000000186 0.000000077 -0.000000413 36 1 -0.000000358 -0.000000735 -0.000000650 37 1 -0.000000537 -0.000000731 -0.000000179 38 1 -0.000000645 -0.000000637 -0.000000043 39 1 0.000000232 0.000000048 0.000000031 40 1 0.000000245 0.000000002 -0.000000032 41 1 0.000000315 0.000000709 0.000000288 42 1 0.000000618 0.000000624 0.000000331 43 1 0.000000219 0.000000235 0.000000068 44 1 -0.000000371 -0.000000039 -0.000000033 45 1 -0.000000509 -0.000000101 0.000000258 46 1 0.000000718 0.000000148 -0.000000266 47 1 0.000000700 -0.000000248 -0.000000620 48 1 0.000000677 -0.000000144 -0.000000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001258 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 0.000001048 RMS 0.000000225 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 113 121 126 DE= 4.73D-11 DEPred=-6.06D-11 R=-7.80D-01 Trust test=-7.80D-01 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-4.72541894D-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= 2.32132153D-03 Quartic linear search produced a step of -0.65631. Iteration 1 RMS(Cart)= 0.00003962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73333 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 -0.00000 0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 -0.00000 0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96172 0.00000 0.00000 -0.00000 0.00000 1.96173 A9 2.00844 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 -0.00000 -0.00000 2.12399 A11 2.15073 -0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 0.00000 -0.00000 1.96770 A16 1.90275 0.00000 -0.00000 -0.00000 -0.00000 1.90274 A17 1.85276 0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 0.00000 -0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 0.00000 -0.00000 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0.00360 D101 -3.12467 -0.00000 -0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 -0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 -0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 -0.00000 -0.00000 0.00000 -0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 -0.00000 0.00000 -0.00000 -3.13786 D108 0.00030 0.00000 -0.00000 0.00000 0.00000 0.00030 D109 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D114 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D115 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 0.00000 -0.00000 0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 -0.00000 0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.624521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972946 7.928202 6.664834 2 9 0 -2.016163 10.804510 2.820270 3 9 0 2.344734 9.414240 -0.075978 4 8 0 1.087824 8.427468 4.442850 5 7 0 1.127863 11.183917 5.098875 6 7 0 2.113227 10.903749 5.981239 7 7 0 2.743708 12.571475 4.596207 8 7 0 -0.486052 7.382798 6.488523 9 7 0 3.760040 4.253319 12.002151 10 6 0 3.054924 11.759021 5.639469 11 6 0 1.526711 12.177238 4.283542 12 6 0 -0.105714 10.428691 5.104396 13 6 0 -0.056826 9.192874 4.166628 14 6 0 -1.345886 8.330521 4.365779 15 6 0 -1.351015 7.105469 3.440792 16 6 0 -1.469451 7.876117 5.796968 17 6 0 -2.189795 7.236961 8.030571 18 6 0 -0.870081 7.019975 7.764923 19 6 0 2.981402 4.724908 11.288178 20 6 0 0.124261 6.439271 8.684710 21 6 0 -0.111573 6.383557 10.062087 22 6 0 0.818891 5.820952 10.917632 23 6 0 2.013442 5.307991 10.404198 24 6 0 2.263990 5.367309 9.031241 25 6 0 1.324882 5.929097 8.183000 26 6 0 0.055932 9.654896 2.717218 27 6 0 1.166444 9.314381 1.949500 28 6 0 1.262914 9.758385 0.642232 29 6 0 0.289382 10.541638 0.048763 30 6 0 -0.823598 10.889374 0.803620 31 6 0 -0.916904 10.443659 2.108419 32 1 0 3.998562 11.804289 6.164331 33 1 0 0.904310 12.576071 3.495506 34 1 0 0.953506 8.014719 5.316068 35 1 0 -2.208348 8.957928 4.130497 36 1 0 -2.739658 7.013061 8.931715 37 1 0 -1.023485 6.799332 10.475488 38 1 0 0.630559 5.783567 11.984233 39 1 0 3.191710 4.971137 8.635003 40 1 0 1.514446 5.971023 7.117707 41 1 0 1.950169 8.707157 2.381133 42 1 0 0.405460 10.868385 -0.977349 43 1 0 -1.620078 11.499985 0.395491 44 1 0 -0.926498 11.086840 4.818664 45 1 0 -0.258435 10.105046 6.133487 46 1 0 -0.459436 6.501161 3.614690 47 1 0 -2.233424 6.489519 3.626983 48 1 0 -1.363285 7.411823 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895840 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655784 4.232945 4.793053 0.000000 5 N 5.465212 3.901396 5.602824 2.833722 0.000000 6 N 5.932144 5.201291 6.241964 3.090317 1.352036 7 N 7.649792 5.378893 5.653020 4.465228 2.188366 8 N 2.552095 5.244562 7.431876 2.784456 4.357103 9 N 9.344775 12.672394 13.210579 9.039208 10.129993 10 C 7.215383 5.880042 6.218417 4.049768 2.082438 11 C 6.631121 4.071548 5.225777 3.778727 1.345561 12 C 4.111986 3.001380 5.819801 2.422203 1.446413 13 C 4.042794 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993074 5.875741 2.436859 3.846912 15 C 3.701621 3.809248 5.599701 2.949532 5.052506 16 C 1.736779 4.211307 7.169751 2.945722 4.263205 17 C 1.719412 6.317024 9.540369 5.003183 5.931287 18 C 2.541084 6.331334 8.806093 4.104947 5.332729 19 C 8.190888 11.560392 12.310127 8.009563 9.135747 20 C 3.986164 7.617636 9.514757 4.782756 6.031343 21 C 4.702628 8.695758 10.862728 6.098520 7.015208 22 C 6.074934 9.921726 11.666164 6.984916 7.919267 23 C 6.761095 10.196342 11.260778 6.791581 7.966003 24 C 6.291546 9.298335 9.966224 5.639262 7.112469 25 C 4.977205 7.980671 9.022031 4.504084 6.096210 26 C 5.266806 2.371879 3.619181 2.355671 3.026422 27 C 6.425762 3.620458 2.345400 2.647564 3.662679 28 C 7.587082 4.073153 1.343353 4.030719 4.681030 29 C 7.825933 3.614677 2.347564 4.941177 5.159380 30 C 6.909563 2.344417 3.603893 4.791504 4.726963 31 C 5.596048 1.358424 4.058273 3.678794 3.697551 32 H 7.992275 6.954079 6.883963 4.778997 3.124255 33 H 6.832308 3.481887 4.982720 4.259348 2.135149 34 H 4.152550 4.778166 5.741806 0.975147 3.181412 35 H 2.840389 2.272332 6.215561 3.353163 4.125905 36 H 2.455739 7.228298 10.618627 6.066306 6.858894 37 H 4.426718 8.696507 11.380513 6.595542 7.263667 38 H 6.773530 10.779296 12.710974 8.004483 8.764659 39 H 7.115390 9.744809 9.815280 5.826380 7.440584 40 H 4.916536 7.368566 8.018368 3.656636 5.603516 41 H 6.572208 4.508161 2.587091 2.252231 3.767844 42 H 8.857836 4.504470 2.586076 5.983498 6.127146 43 H 7.341154 2.553453 4.504704 5.757970 5.456455 44 H 4.192050 2.293612 6.120136 3.357229 2.075655 45 H 3.519879 3.815267 6.768394 2.735860 2.038678 46 H 4.202089 4.644708 5.474525 2.605863 5.162414 47 H 3.441691 4.395126 6.574606 3.930900 5.958363 48 H 4.593705 3.481196 4.884393 3.352520 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405756 6.398014 0.000000 9 N 9.120943 11.183589 7.630402 0.000000 10 C 1.317228 1.358431 5.693042 9.864911 0.000000 11 C 2.201806 1.316914 5.647992 11.285087 2.085397 12 C 2.432742 3.601248 3.367184 10.032861 3.470694 13 C 3.305909 4.409362 2.975199 10.018138 4.293874 14 C 4.603985 5.896064 2.478615 10.050285 5.722239 15 C 5.734264 6.926685 3.180210 10.370849 6.775104 16 C 4.694262 6.421754 1.299494 8.886875 5.964203 17 C 6.013410 8.036874 2.302590 7.750878 7.326218 18 C 5.212039 7.342982 1.381418 6.859046 6.510128 19 C 8.191178 10.315406 6.490324 1.156906 9.021755 20 C 5.585365 7.821847 2.466975 5.385414 6.794264 21 C 6.483455 8.736064 3.729488 4.826090 7.647344 22 C 7.202646 9.446423 4.874346 3.504855 8.253454 23 C 7.133374 9.328678 5.087711 2.591600 8.087218 24 C 6.322769 8.473469 4.253275 3.507912 7.278989 25 C 5.496945 7.681103 2.874714 4.829508 6.591708 26 C 4.055358 4.388755 4.436092 11.362545 4.686240 27 C 4.435923 4.483468 5.202354 11.549757 4.812328 28 C 5.526291 5.073475 6.548390 12.868145 5.673290 29 C 6.217058 5.551865 7.214574 13.945319 6.355017 30 C 5.952553 5.471641 6.687910 13.800510 6.259765 31 C 4.938837 4.910883 5.360953 12.572989 5.474843 32 H 2.097375 2.149941 6.306064 9.547470 1.080732 33 H 3.230636 2.143583 6.153157 12.238726 3.144724 34 H 3.183378 4.948439 1.961199 8.168750 4.305849 35 H 5.087974 6.147964 3.317774 10.941569 6.150215 36 H 6.884276 8.930840 3.344343 7.699989 8.181699 37 H 6.847151 9.059543 4.065115 5.629830 8.038595 38 H 8.028107 10.253001 5.831568 3.483623 9.046525 39 H 6.587979 8.618452 4.893815 3.489406 7.420734 40 H 5.097243 7.171821 2.528038 5.643668 6.169212 41 H 4.220470 4.524291 4.955780 10.755292 4.599034 42 H 7.165170 6.279526 8.287542 14.949238 7.182978 43 H 6.744898 6.151157 7.440583 14.702871 7.030082 44 H 3.259606 3.965355 4.086851 10.966455 4.120348 45 H 2.507166 4.178440 2.754722 9.210433 3.736045 46 H 5.621559 6.933413 3.006145 9.654340 6.640447 47 H 6.627316 7.918423 3.469822 10.538769 7.732035 48 H 6.095219 6.952798 4.188049 11.338040 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975747 2.527324 1.506669 2.481832 17 C 7.229037 4.805521 4.827547 3.916472 4.667646 18 C 6.667982 4.391128 4.281425 3.673975 4.351634 19 C 10.330454 8.961171 8.939241 8.924431 9.274609 20 C 7.366235 5.365353 5.294166 4.938757 5.488073 21 C 8.345196 6.398582 6.530827 6.145089 6.774875 22 C 9.214908 7.475284 7.596894 7.342409 7.890603 23 C 9.213354 7.668135 7.634501 7.542100 7.939743 24 C 8.334229 6.830315 6.609508 6.601391 6.880595 25 C 7.367888 5.636555 5.356548 5.241279 5.570710 26 C 3.313423 2.514658 1.525440 2.537088 3.000440 27 C 3.711267 3.579587 2.535116 3.621904 3.666176 28 C 4.379450 4.715226 3.805638 4.765442 4.658597 29 C 4.705266 5.072305 4.346934 5.118572 5.099414 30 C 4.392312 4.384548 3.843940 4.416956 4.642282 31 C 3.702393 3.103889 2.557425 3.121707 3.620384 32 H 3.128339 4.456548 5.220773 6.623064 7.623290 33 H 1.080487 2.867040 3.580532 4.883181 5.917514 34 H 4.326804 2.644619 1.931329 2.507983 3.107123 35 H 4.933361 2.744575 2.164614 1.092171 2.154603 36 H 8.153290 5.766503 5.886869 4.952380 5.664548 37 H 8.588689 6.546998 6.816538 6.306903 7.048968 38 H 10.049018 8.333753 8.556332 8.272493 8.869298 39 H 8.581103 7.288559 6.952872 7.078242 7.222988 40 H 6.822737 5.152586 4.643069 4.617557 4.797660 41 H 3.979943 3.821845 2.729825 3.865832 3.819175 42 H 5.535998 6.119007 5.429691 6.169034 6.063391 43 H 5.047563 5.061102 4.689136 5.087620 5.353319 44 H 2.737436 1.090178 2.183709 2.824586 4.234391 45 H 3.301972 1.089541 2.177439 2.730619 4.176339 46 H 6.050619 4.215428 2.777058 2.167137 1.091028 47 H 6.849805 4.714549 3.512396 2.173207 1.092111 48 H 5.885032 4.246415 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028922 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793821 24 C 5.540147 4.932864 3.762615 2.453797 2.418187 25 C 4.158405 3.753225 2.486497 3.719712 1.397670 26 C 3.869846 6.254712 5.768850 10.311378 6.779077 27 C 4.880528 7.249789 6.575019 10.562587 7.396990 28 C 6.130257 8.536178 7.923464 11.900641 8.774652 29 C 6.575740 8.987573 8.560700 12.938538 9.562232 30 C 5.867740 8.211909 7.964556 12.743807 9.100189 31 C 4.528021 6.853835 6.612098 11.496472 7.769605 32 H 6.742749 7.914487 7.011080 8.798071 7.081380 33 H 5.746394 7.658094 7.228180 11.255257 8.074443 34 H 2.474105 4.225373 3.211211 7.113461 3.810176 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596900 2.931259 37 H 4.821505 2.743979 2.723854 4.582883 2.157278 38 H 6.860835 5.069338 4.645772 2.670527 3.401931 39 H 6.182215 5.870256 4.631731 2.672863 3.401049 40 H 3.778542 4.019618 2.684243 4.593211 2.146479 41 H 4.904320 7.156601 6.307582 9.811076 6.943511 42 H 7.639393 10.053119 9.636627 13.957827 10.632568 43 H 6.506233 8.763127 8.656876 13.628130 9.867356 44 H 3.400091 5.170477 5.022252 9.879295 6.135985 45 H 2.558893 3.943982 3.543072 8.124855 4.482533 46 H 2.770012 4.799537 4.202645 8.595165 5.103885 47 H 2.686101 4.466784 4.388922 9.434096 5.580485 48 H 3.436651 5.700043 5.408252 10.257264 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042190 9.084494 9.045280 7.945175 6.735472 27 C 8.719928 9.630796 9.394173 8.181384 7.095194 28 C 10.100117 11.012919 10.754779 9.521511 8.457569 29 C 10.849750 11.861601 11.730238 10.552615 9.408167 30 C 10.321269 11.431532 11.461751 10.378832 9.147435 31 C 8.966261 10.098745 10.187343 9.154938 7.893504 32 H 7.840284 8.276744 8.007437 7.256902 6.763244 33 H 9.082909 10.036279 10.088864 9.190177 8.144430 34 H 5.130281 6.017330 5.859941 4.746437 3.564694 35 H 6.797619 8.066598 8.396718 7.543981 6.170925 36 H 2.929309 4.245970 5.259984 5.268292 4.272708 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285346 9.081949 8.713662 7.448289 6.462992 42 H 11.926867 12.928189 12.768836 11.570992 10.447674 43 H 11.040675 12.203092 12.317365 11.281485 10.017629 44 H 7.090731 8.244597 8.557835 7.787045 6.556660 45 H 5.413405 6.511693 6.812645 6.099653 4.913853 46 H 6.457846 7.445117 7.323674 6.167795 4.937661 47 H 6.776728 7.932035 8.084709 7.119838 5.808003 48 H 7.837835 8.941696 8.944271 7.835626 6.553110 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660990 5.655558 6.493310 7.263090 7.268255 33 H 3.139864 3.619043 4.026056 4.049333 3.616195 34 H 3.201537 3.615002 4.998084 5.879701 5.637723 35 H 2.758638 4.033984 4.985818 5.040570 4.088536 36 H 7.308528 8.324965 9.605879 10.026604 9.206683 37 H 8.337274 9.154985 10.520292 11.155496 10.503021 38 H 10.059570 10.651276 12.034950 12.853446 12.376993 39 H 8.172569 8.225656 9.514325 10.638492 10.605602 40 H 5.921358 6.165186 7.505942 8.506543 8.338125 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726116 3.969146 4.899071 4.952531 4.021214 45 H 3.460109 4.490121 5.708639 6.124915 5.416832 46 H 3.319202 3.651102 4.734079 5.440774 5.224093 47 H 4.011039 4.727885 5.640798 5.965558 5.414583 48 H 2.674016 3.196306 3.933211 4.245557 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516406 0.000000 33 H 3.128580 4.158446 0.000000 34 H 4.437025 4.934851 4.911496 0.000000 35 H 2.822060 7.124885 4.814853 3.506072 0.000000 36 H 7.851675 8.718824 8.589409 5.264569 5.207350 37 H 9.126902 8.297989 9.263221 5.657321 6.806053 38 H 11.029179 9.025729 10.875272 7.038946 8.934043 39 H 9.456506 7.310759 9.459474 5.028746 8.083669 40 H 7.142052 6.411454 7.557729 2.781592 5.630650 41 H 3.363022 5.301012 4.159825 3.175949 4.518454 42 H 3.383933 8.049217 4.813676 6.931872 6.047472 43 H 2.131760 8.058613 4.140120 6.556103 4.556137 44 H 2.785534 5.155751 2.705626 3.635897 2.578562 45 H 4.092605 4.583710 3.796957 2.550773 3.021591 46 H 4.245164 7.382248 6.227242 2.679916 3.059485 47 H 4.435593 8.574530 6.848998 3.916090 2.519364 48 H 3.077750 7.890658 5.746817 3.777899 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318225 0.000000 38 H 4.710402 2.458444 0.000000 39 H 6.280018 4.949500 4.293819 0.000000 40 H 4.740661 4.289741 4.949693 2.472888 0.000000 41 H 8.232531 8.831818 10.124637 7.389869 5.487387 42 H 11.088049 12.237915 13.925108 11.616283 9.525961 43 H 9.708402 11.138151 13.116468 11.561519 9.251100 44 H 6.066335 7.098718 9.049559 8.302163 6.116812 45 H 4.852517 5.510538 7.327804 6.672189 4.604557 46 H 5.807943 6.890400 8.470671 6.393386 4.055661 47 H 5.354488 6.961463 8.862527 7.537760 5.147866 48 H 6.693424 8.112303 9.930215 8.103180 5.716254 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458661 5.951100 4.496243 0.000000 45 H 4.572985 7.182439 6.060076 1.771719 0.000000 46 H 3.492031 6.395898 6.057935 4.764047 4.401446 47 H 4.896173 6.880264 5.993622 4.925801 4.822363 48 H 3.557670 5.141864 4.557519 4.424709 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209603901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= 0.000015 -0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000072 0.000005 0.000003 Rot= 1.000000 0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2266. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2246 837. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2791 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 3 cycles NFock= 3 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 -0.000000169 -0.000000623 -0.000000569 2 9 0.000000086 -0.000000058 -0.000000188 3 9 0.000000763 0.000000812 0.000000351 4 8 0.000000266 0.000000225 0.000000069 5 7 -0.000000452 0.000000365 0.000000356 6 7 -0.000000260 0.000000070 0.000000527 7 7 -0.000000464 0.000000418 0.000000737 8 7 -0.000000039 -0.000000180 -0.000000256 9 7 -0.000000379 -0.000000116 0.000000093 10 6 -0.000000490 0.000000435 0.000000794 11 6 -0.000000389 0.000000157 0.000000498 12 6 -0.000000235 -0.000000058 0.000000051 13 6 -0.000000002 0.000000066 0.000000076 14 6 0.000000217 -0.000000101 -0.000000253 15 6 0.000000413 -0.000000032 -0.000000399 16 6 0.000000079 -0.000000259 -0.000000311 17 6 -0.000000194 -0.000000616 -0.000000579 18 6 -0.000000109 -0.000000428 -0.000000253 19 6 -0.000000325 -0.000000247 0.000000039 20 6 -0.000000218 -0.000000337 -0.000000276 21 6 -0.000000383 -0.000000526 -0.000000256 22 6 -0.000000498 -0.000000432 -0.000000181 23 6 -0.000000261 -0.000000249 -0.000000052 24 6 -0.000000124 -0.000000062 -0.000000094 25 6 0.000000031 -0.000000168 -0.000000118 26 6 0.000000289 0.000000214 0.000000059 27 6 0.000000458 0.000000430 0.000000206 28 6 0.000000479 0.000000639 0.000000337 29 6 0.000000534 0.000000524 0.000000147 30 6 0.000000372 0.000000296 0.000000093 31 6 0.000000194 0.000000201 -0.000000022 32 1 -0.000000566 0.000000454 0.000000878 33 1 -0.000000246 0.000000302 0.000000544 34 1 0.000000094 0.000000097 0.000000006 35 1 0.000000131 -0.000000234 -0.000000313 36 1 -0.000000321 -0.000000774 -0.000000630 37 1 -0.000000489 -0.000000694 -0.000000343 38 1 -0.000000599 -0.000000579 -0.000000205 39 1 0.000000051 0.000000081 0.000000067 40 1 0.000000129 -0.000000018 -0.000000051 41 1 0.000000435 0.000000534 0.000000272 42 1 0.000000636 0.000000649 0.000000253 43 1 0.000000334 0.000000227 0.000000010 44 1 -0.000000267 -0.000000148 0.000000112 45 1 -0.000000347 -0.000000160 0.000000072 46 1 0.000000612 0.000000056 -0.000000305 47 1 0.000000601 -0.000000185 -0.000000602 48 1 0.000000623 0.000000030 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000878 RMS 0.000000368 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 0.000000037 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 127 DE= -4.18D-11 DEPred=-7.62D-11 R= 5.49D-01 Trust test= 5.49D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.45389782D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132174D-03 Quartic linear search produced a step of -0.24917. Iteration 1 RMS(Cart)= 0.00001721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 -0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 -0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 -0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 0.00000 -0.00000 2.06014 R20 2.05893 0.00000 -0.00000 0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 -0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 -0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 0.00000 2.06379 R28 2.06220 0.00000 -0.00000 0.00000 -0.00000 2.06220 R29 2.57676 0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 -0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 -0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 -0.00000 0.00000 -0.00000 2.64136 R38 2.04798 0.00000 -0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 -0.00000 0.00000 -0.00000 0.00000 2.61647 R41 2.04808 0.00000 -0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 -0.00000 0.00000 -0.00000 2.63112 R44 2.63154 0.00000 -0.00000 0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 -0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 -0.00000 0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.86977 0.00000 -0.00000 0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 -0.00000 0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 -0.00000 0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 -0.00000 0.00000 -0.00000 1.96173 A9 2.00845 -0.00000 -0.00000 0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 -0.00000 0.00000 2.15072 A12 1.92950 0.00000 -0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 -0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 0.00000 -0.00000 0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 -0.00000 0.00000 1.90274 A17 1.85277 0.00000 -0.00000 0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 -0.00000 0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 -0.00000 0.00000 -0.00000 1.91854 A22 1.92441 0.00000 -0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 0.00000 -0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 -0.00000 0.00000 1.91266 A26 1.92729 0.00000 0.00000 -0.00000 0.00000 1.92729 A27 1.94565 0.00000 -0.00000 0.00000 0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 -0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 -0.00000 0.00000 0.00000 1.93297 A36 1.89728 -0.00000 0.00000 -0.00000 0.00000 1.89728 A37 1.89405 -0.00000 0.00000 -0.00000 0.00000 1.89405 A38 1.88901 -0.00000 -0.00000 0.00000 -0.00000 1.88901 A39 1.98293 0.00000 -0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 -0.00000 -0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 0.00000 -0.00000 0.00000 -0.00000 1.92843 A43 2.11136 -0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 -0.00000 -0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 -0.00000 0.00000 -0.00000 0.00000 1.99026 A46 2.08586 -0.00000 0.00000 -0.00000 0.00000 2.08586 A47 2.20697 0.00000 -0.00000 0.00000 -0.00000 2.20697 A48 2.11367 -0.00000 -0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A50 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 0.00000 -0.00000 0.00000 -0.00000 2.10808 A52 2.09684 0.00000 -0.00000 0.00000 -0.00000 2.09684 A53 2.07811 -0.00000 0.00000 -0.00000 0.00000 2.07811 A54 2.09074 -0.00000 -0.00000 0.00000 -0.00000 2.09074 A55 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 -0.00000 -0.00000 0.00000 -0.00000 2.09373 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0.00000 0.00000 2.09652 A77 2.12373 0.00000 -0.00000 0.00000 -0.00000 2.12373 A78 2.07881 0.00000 -0.00000 0.00000 0.00000 2.07881 A79 2.12401 0.00000 -0.00000 0.00000 -0.00000 2.12401 A80 2.08037 -0.00000 0.00000 -0.00000 0.00000 2.08037 A81 2.07909 0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 -0.00000 -0.00000 0.00000 0.00000 2.05299 A83 2.15110 -0.00000 -0.00000 0.00000 -0.00000 2.15110 A84 3.14007 -0.00000 -0.00000 0.00000 0.00000 3.14007 A85 3.14369 -0.00000 -0.00000 -0.00000 -0.00000 3.14369 D1 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D2 3.11414 0.00000 -0.00000 -0.00000 -0.00000 3.11414 D3 0.00716 -0.00000 -0.00000 0.00000 -0.00000 0.00716 D4 -3.11222 -0.00000 0.00000 -0.00000 -0.00000 -3.11222 D5 1.22001 -0.00000 -0.00000 -0.00000 -0.00001 1.22001 D6 -0.89178 0.00000 -0.00000 -0.00000 -0.00001 -0.89178 D7 -2.98790 0.00000 -0.00000 -0.00000 -0.00001 -2.98791 D8 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D9 3.11247 0.00000 0.00000 -0.00000 0.00000 3.11247 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.771839D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972954 7.928170 6.664819 2 9 0 -2.016162 10.804519 2.820277 3 9 0 2.344726 9.414246 -0.075984 4 8 0 1.087820 8.427461 4.442843 5 7 0 1.127869 11.183902 5.098883 6 7 0 2.113228 10.903726 5.981249 7 7 0 2.743722 12.571454 4.596225 8 7 0 -0.486053 7.382799 6.488519 9 7 0 3.760051 4.253363 12.002163 10 6 0 3.054931 11.758994 5.639485 11 6 0 1.526724 12.177224 4.283555 12 6 0 -0.105713 10.428683 5.104398 13 6 0 -0.056828 9.192870 4.166625 14 6 0 -1.345890 8.330519 4.365775 15 6 0 -1.351023 7.105471 3.440781 16 6 0 -1.469455 7.876108 5.796961 17 6 0 -2.189802 7.236934 8.030558 18 6 0 -0.870084 7.019966 7.764915 19 6 0 2.981410 4.724941 11.288186 20 6 0 0.124261 6.439272 8.684707 21 6 0 -0.111569 6.383575 10.062085 22 6 0 0.818898 5.820980 10.917634 23 6 0 2.013448 5.308013 10.404201 24 6 0 2.263991 5.367314 9.031243 25 6 0 1.324880 5.929091 8.182998 26 6 0 0.055929 9.654898 2.717217 27 6 0 1.166439 9.314382 1.949495 28 6 0 1.262908 9.758392 0.642229 29 6 0 0.289378 10.541651 0.048765 30 6 0 -0.823600 10.889388 0.803626 31 6 0 -0.916905 10.443667 2.108423 32 1 0 3.998568 11.804255 6.164350 33 1 0 0.904328 12.576063 3.495518 34 1 0 0.953504 8.014714 5.316061 35 1 0 -2.208350 8.957929 4.130496 36 1 0 -2.739666 7.013022 8.931698 37 1 0 -1.023478 6.799357 10.475483 38 1 0 0.630570 5.783609 11.984235 39 1 0 3.191710 4.971137 8.635007 40 1 0 1.514441 5.971005 7.117704 41 1 0 1.950162 8.707154 2.381124 42 1 0 0.405455 10.868402 -0.977345 43 1 0 -1.620078 11.500004 0.395501 44 1 0 -0.926493 11.086838 4.818668 45 1 0 -0.258437 10.105035 6.133488 46 1 0 -0.459446 6.501160 3.614677 47 1 0 -2.233434 6.489524 3.626969 48 1 0 -1.363291 7.411830 2.393471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895849 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655788 4.232945 4.793053 0.000000 5 N 5.465227 3.901398 5.602828 2.833719 0.000000 6 N 5.932155 5.201293 6.241972 3.090315 1.352036 7 N 7.649808 5.378898 5.653025 4.465222 2.188366 8 N 2.552095 5.244558 7.431876 2.784454 4.357089 9 N 9.344774 12.672383 13.210582 9.039205 10.129957 10 C 7.215395 5.880046 6.218427 4.049764 2.082438 11 C 6.631138 4.071553 5.225778 3.778721 1.345561 12 C 4.112001 3.001379 5.819802 2.422203 1.446413 13 C 4.042800 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993075 5.875740 2.436859 3.846911 15 C 3.701610 3.809250 5.599700 2.949533 5.052505 16 C 1.736779 4.211309 7.169750 2.945722 4.263204 17 C 1.719412 6.317028 9.540370 5.003185 5.931292 18 C 2.541084 6.331333 8.806093 4.104948 5.332721 19 C 8.190888 11.560383 12.310130 8.009560 9.135713 20 C 3.986164 7.617632 9.514759 4.782755 6.031324 21 C 4.702628 8.695746 10.862725 6.098515 7.015178 22 C 6.074934 9.921713 11.666162 6.984910 7.919233 23 C 6.761095 10.196334 11.260780 6.791578 7.965973 24 C 6.291546 9.298333 9.966231 5.639264 7.112449 25 C 4.977204 7.980672 9.022038 4.504088 6.096197 26 C 5.266810 2.371879 3.619181 2.355671 3.026425 27 C 6.425764 3.620458 2.345400 2.647564 3.662682 28 C 7.587083 4.073153 1.343353 4.030719 4.681034 29 C 7.825936 3.614678 2.347564 4.941177 5.159384 30 C 6.909568 2.344417 3.603893 4.791504 4.726966 31 C 5.596054 1.358424 4.058273 3.678794 3.697554 32 H 7.992286 6.954083 6.883975 4.778993 3.124255 33 H 6.832327 3.481893 4.982717 4.259342 2.135149 34 H 4.152555 4.778165 5.741806 0.975147 3.181403 35 H 2.840391 2.272334 6.215561 3.353162 4.125905 36 H 2.455740 7.228303 10.618628 6.066309 6.858903 37 H 4.426718 8.696489 11.380505 6.595533 7.263633 38 H 6.773530 10.779278 12.710969 8.004475 8.764619 39 H 7.115389 9.744811 9.815292 5.826385 7.440569 40 H 4.916535 7.368574 8.018381 3.656646 5.603514 41 H 6.572209 4.508161 2.587091 2.252231 3.767846 42 H 8.857838 4.504470 2.586076 5.983498 6.127151 43 H 7.341160 2.553453 4.504704 5.757970 5.456459 44 H 4.192071 2.293610 6.120135 3.357229 2.075655 45 H 3.519895 3.815264 6.768396 2.735862 2.038677 46 H 4.202077 4.644710 5.474525 2.605864 5.162414 47 H 3.441675 4.395127 6.574603 3.930901 5.958362 48 H 4.593696 3.481198 4.884390 3.352519 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405737 6.397997 0.000000 9 N 9.120897 11.183536 7.630402 0.000000 10 C 1.317228 1.358431 5.693023 9.864855 0.000000 11 C 2.201806 1.316914 5.647978 11.285045 2.085397 12 C 2.432742 3.601248 3.367174 10.032839 3.470694 13 C 3.305909 4.409361 2.975195 10.018131 4.293874 14 C 4.603982 5.896063 2.478615 10.050286 5.722237 15 C 5.734262 6.926684 3.180218 10.370866 6.775102 16 C 4.694257 6.421752 1.299494 8.886875 5.964199 17 C 6.013411 8.036878 2.302590 7.750877 7.326219 18 C 5.212025 7.342970 1.381418 6.859046 6.510114 19 C 8.191135 10.315357 6.490325 1.156906 9.021703 20 C 5.585340 7.821823 2.466975 5.385414 6.794236 21 C 6.483418 8.736026 3.729485 4.826090 7.647302 22 C 7.202603 9.446377 4.874344 3.504855 8.253405 23 C 7.133335 9.328637 5.087712 2.591600 8.087173 24 C 6.322741 8.473439 4.253278 3.507912 7.278955 25 C 5.496925 7.681083 2.874718 4.829508 6.591684 26 C 4.055362 4.388758 4.436090 11.362540 4.686245 27 C 4.435929 4.483471 5.202353 11.549756 4.812334 28 C 5.526298 5.073481 6.548390 12.868145 5.673299 29 C 6.217065 5.551873 7.214573 13.945316 6.355026 30 C 5.952559 5.471649 6.687908 13.800504 6.259773 31 C 4.938841 4.910889 5.360950 12.572982 5.474849 32 H 2.097375 2.149941 6.306044 9.547404 1.080732 33 H 3.230636 2.143583 6.153146 12.238688 3.144724 34 H 3.183368 4.948427 1.961198 8.168746 4.305837 35 H 5.087972 6.147966 3.317772 10.941567 6.150215 36 H 6.884280 8.930848 3.344343 7.699987 8.181704 37 H 6.847110 9.059502 4.065110 5.629830 8.038551 38 H 8.028058 10.252948 5.831565 3.483623 9.046469 39 H 6.587956 8.618426 4.893819 3.489406 7.420705 40 H 5.097235 7.171813 2.528045 5.643669 6.169202 41 H 4.220476 4.524292 4.955779 10.755293 4.599039 42 H 7.165178 6.279535 8.287541 14.949237 7.182989 43 H 6.744903 6.151166 7.440582 14.702864 7.030090 44 H 3.259606 3.965355 4.086844 10.966434 4.120348 45 H 2.507166 4.178440 2.754710 9.210410 3.736044 46 H 5.621557 6.933411 3.006154 9.654360 6.640445 47 H 6.627314 7.918422 3.469833 10.538792 7.732033 48 H 6.095218 6.952798 4.188055 11.338056 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380485 1.552109 0.000000 14 C 4.801647 2.546742 1.563646 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975748 2.527325 1.506669 2.481832 17 C 7.229044 4.805529 4.827551 3.916472 4.667642 18 C 6.667974 4.391124 4.281424 3.673976 4.351638 19 C 10.330416 8.961151 8.939234 8.924432 9.274625 20 C 7.366216 5.365342 5.294163 4.938758 5.488081 21 C 8.345165 6.398561 6.530818 6.145087 6.774884 22 C 9.214871 7.475262 7.596885 7.342407 7.890615 23 C 9.213320 7.668117 7.634495 7.542101 7.939757 24 C 8.334206 6.830305 6.609508 6.601395 6.880609 25 C 7.367874 5.636550 5.356550 5.241284 5.570722 26 C 3.313425 2.514658 1.525440 2.537088 3.000439 27 C 3.711267 3.579588 2.535116 3.621903 3.666174 28 C 4.379452 4.715227 3.805638 4.765442 4.658596 29 C 4.705270 5.072306 4.346934 5.118572 5.099414 30 C 4.392318 4.384547 3.843940 4.416956 4.642283 31 C 3.702397 3.103889 2.557425 3.121708 3.620385 32 H 3.128339 4.456548 5.220773 6.623061 7.623288 33 H 1.080487 2.867040 3.580530 4.883182 5.917515 34 H 4.326794 2.644615 1.931328 2.507985 3.107128 35 H 4.933363 2.744574 2.164613 1.092171 2.154604 36 H 8.153301 5.766514 5.886874 4.952380 5.664543 37 H 8.588653 6.546973 6.816525 6.306897 7.048973 38 H 10.048974 8.333726 8.556320 8.272490 8.869309 39 H 8.581084 7.288553 6.952875 7.078248 7.223004 40 H 6.822734 5.152591 4.643078 4.617566 4.797673 41 H 3.979941 3.821846 2.729825 3.865831 3.819173 42 H 5.536003 6.119007 5.429691 6.169034 6.063390 43 H 5.047570 5.061101 4.689136 5.087621 5.353320 44 H 2.737437 1.090178 2.183710 2.824588 4.234392 45 H 3.301972 1.089541 2.177439 2.730617 4.176338 46 H 6.050618 4.215428 2.777058 2.167137 1.091028 47 H 6.849805 4.714549 3.512396 2.173207 1.092111 48 H 5.885031 4.246414 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718346 3.028924 2.501465 3.717648 1.398531 22 C 5.973391 4.403681 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540149 4.932862 3.762615 2.453798 2.418187 25 C 4.158408 3.753223 2.486497 3.719712 1.397670 26 C 3.869846 6.254715 5.768850 10.311373 6.779075 27 C 4.880528 7.249791 6.575019 10.562586 7.396990 28 C 6.130257 8.536180 7.923464 11.900641 8.774652 29 C 6.575740 8.987575 8.560700 12.938536 9.562231 30 C 5.867740 8.211911 7.964555 12.743803 9.100187 31 C 4.528022 6.853838 6.612097 11.496466 7.769602 32 H 6.742743 7.914486 7.011063 8.798011 7.081349 33 H 5.746395 7.658102 7.228174 11.255223 8.074428 34 H 2.474107 4.225377 3.211212 7.113457 3.810175 35 H 2.119766 4.262940 4.330781 9.802261 5.703117 36 H 3.490692 1.079139 2.203808 6.596898 2.931258 37 H 4.821500 2.743983 2.723853 4.582883 2.157278 38 H 6.860832 5.069341 4.645772 2.670527 3.401931 39 H 6.182218 5.870253 4.631731 2.672863 3.401049 40 H 3.778546 4.019614 2.684243 4.593211 2.146479 41 H 4.904320 7.156602 6.307582 9.811077 6.943511 42 H 7.639393 10.053121 9.636627 13.957826 10.632568 43 H 6.506234 8.763130 8.656876 13.628124 9.867353 44 H 3.400095 5.170489 5.022251 9.879276 6.135976 45 H 2.558892 3.943989 3.543066 8.124834 4.482520 46 H 2.770011 4.799532 4.202650 8.595184 5.103895 47 H 2.686102 4.466779 4.388928 9.434118 5.580498 48 H 3.436651 5.700040 5.408256 10.257278 6.537456 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042182 9.084486 9.045276 7.945177 6.735476 27 C 8.719922 9.630791 9.394172 8.181389 7.095199 28 C 10.100111 11.012915 10.754779 9.521517 8.457575 29 C 10.849743 11.861594 11.730236 10.552619 9.408173 30 C 10.321260 11.431523 11.461747 10.378835 9.147439 31 C 8.966251 10.098735 10.187338 9.154939 7.893507 32 H 7.840238 8.276689 8.007384 7.256862 6.763217 33 H 9.082882 10.036246 10.088835 9.190158 8.144419 34 H 5.130276 6.017325 5.859938 4.746438 3.564697 35 H 6.797613 8.066593 8.396716 7.543983 6.170928 36 H 2.929313 4.245973 5.259982 5.268287 4.272703 37 H 1.084137 2.132386 3.384096 3.865752 3.395237 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141938 1.082839 41 H 8.285343 9.081946 8.713663 7.448295 6.462998 42 H 11.926860 12.928183 12.768835 11.570997 10.447680 43 H 11.040665 12.203081 12.317359 11.281486 10.017632 44 H 7.090712 8.244575 8.557818 7.787036 6.556656 45 H 5.413382 6.511668 6.812625 6.099642 4.913846 46 H 6.457857 7.445132 7.323691 6.167812 4.937675 47 H 6.776743 7.932053 8.084729 7.119857 5.808018 48 H 7.837842 8.941706 8.944284 7.835640 6.553122 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660995 5.655566 6.493320 7.263101 7.268263 33 H 3.139863 3.619040 4.026054 4.049334 3.616199 34 H 3.201537 3.615003 4.998085 5.879701 5.637724 35 H 2.758638 4.033983 4.985818 5.040570 4.088537 36 H 7.308532 8.324967 9.605881 10.026606 9.206687 37 H 8.337262 9.154975 10.520282 11.155483 10.503006 38 H 10.059558 10.651268 12.034943 12.853436 12.376979 39 H 8.172574 8.225665 9.514335 10.638501 10.605609 40 H 5.921369 6.165197 7.505954 8.506555 8.338136 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726114 3.969145 4.899070 4.952529 4.021211 45 H 3.460109 4.490122 5.708640 6.124915 5.416831 46 H 3.319203 3.651102 4.734079 5.440775 5.224094 47 H 4.011038 4.727883 5.640796 5.965556 5.414583 48 H 2.674014 3.196303 3.933208 4.245555 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516412 0.000000 33 H 3.128584 4.158446 0.000000 34 H 4.437025 4.934839 4.911487 0.000000 35 H 2.822061 7.124884 4.814858 3.506072 0.000000 36 H 7.851679 8.718826 8.589422 5.264572 5.207351 37 H 9.126886 8.297941 9.263189 5.657313 6.806043 38 H 11.029165 9.025666 10.875233 7.038939 8.934036 39 H 9.456511 7.310723 9.459458 5.028749 8.083673 40 H 7.142062 6.411441 7.557728 2.781602 5.630657 41 H 3.363022 5.301019 4.159820 3.175950 4.518453 42 H 3.383933 8.049229 4.813678 6.931873 6.047472 43 H 2.131760 8.058621 4.140126 6.556103 4.556138 44 H 2.785532 5.155751 2.705628 3.635895 2.578564 45 H 4.092603 4.583709 3.796957 2.550770 3.021588 46 H 4.245166 7.382245 6.227241 2.679922 3.059485 47 H 4.435592 8.574527 6.848999 3.916096 2.519363 48 H 3.077751 7.890657 5.746817 3.777902 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318238 0.000000 38 H 4.710407 2.458445 0.000000 39 H 6.280011 4.949500 4.293819 0.000000 40 H 4.740654 4.289741 4.949694 2.472888 0.000000 41 H 8.232532 8.831810 10.124632 7.389879 5.487399 42 H 11.088051 12.237902 13.925098 11.616293 9.525973 43 H 9.708406 11.138135 13.116453 11.561525 9.251111 44 H 6.066349 7.098694 9.049532 8.302158 6.116818 45 H 4.852528 5.510510 7.327776 6.672182 4.604560 46 H 5.807936 6.890408 8.470686 6.393404 4.055674 47 H 5.354481 6.961475 8.862546 7.537780 5.147879 48 H 6.693420 8.112307 9.930224 8.103196 5.716266 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458661 5.951098 4.496240 0.000000 45 H 4.572987 7.182439 6.060075 1.771719 0.000000 46 H 3.492029 6.395899 6.057937 4.764049 4.401446 47 H 4.896171 6.880263 5.993622 4.925803 4.822361 48 H 3.557666 5.141863 4.557520 4.424710 4.739387 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724178 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5212951301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000033 -0.000004 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3159 1673. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2354 1321. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000100 -0.000000443 -0.000000469 2 9 0.000000031 -0.000000071 -0.000000186 3 9 0.000000745 0.000000829 0.000000371 4 8 0.000000257 0.000000214 0.000000073 5 7 -0.000000499 0.000000255 0.000000312 6 7 -0.000000277 0.000000174 0.000000663 7 7 -0.000000449 0.000000416 0.000000777 8 7 -0.000000034 -0.000000353 -0.000000354 9 7 -0.000000471 -0.000000194 0.000000018 10 6 -0.000000495 0.000000426 0.000000630 11 6 -0.000000286 0.000000254 0.000000568 12 6 -0.000000161 -0.000000092 0.000000046 13 6 0.000000033 0.000000062 0.000000140 14 6 0.000000173 -0.000000161 -0.000000305 15 6 0.000000425 -0.000000025 -0.000000372 16 6 -0.000000026 -0.000000359 -0.000000341 17 6 -0.000000182 -0.000000500 -0.000000557 18 6 -0.000000142 -0.000000447 -0.000000257 19 6 -0.000000092 -0.000000242 0.000000227 20 6 -0.000000210 -0.000000295 -0.000000274 21 6 -0.000000433 -0.000000595 -0.000000284 22 6 -0.000000653 -0.000000427 -0.000000159 23 6 -0.000000330 -0.000000268 -0.000000088 24 6 -0.000000086 -0.000000025 -0.000000216 25 6 0.000000082 -0.000000050 -0.000000126 26 6 0.000000307 0.000000229 0.000000099 27 6 0.000000476 0.000000451 0.000000192 28 6 0.000000504 0.000000636 0.000000328 29 6 0.000000507 0.000000527 0.000000155 30 6 0.000000383 0.000000279 0.000000047 31 6 0.000000222 0.000000185 -0.000000035 32 1 -0.000000594 0.000000462 0.000000879 33 1 -0.000000281 0.000000304 0.000000501 34 1 0.000000105 0.000000105 0.000000012 35 1 0.000000112 -0.000000261 -0.000000318 36 1 -0.000000311 -0.000000751 -0.000000621 37 1 -0.000000510 -0.000000743 -0.000000343 38 1 -0.000000620 -0.000000650 -0.000000187 39 1 0.000000095 0.000000095 0.000000072 40 1 0.000000158 0.000000024 -0.000000045 41 1 0.000000454 0.000000556 0.000000297 42 1 0.000000635 0.000000639 0.000000257 43 1 0.000000316 0.000000209 0.000000007 44 1 -0.000000279 -0.000000156 0.000000099 45 1 -0.000000346 -0.000000130 0.000000074 46 1 0.000000607 0.000000064 -0.000000325 47 1 0.000000614 -0.000000184 -0.000000594 48 1 0.000000624 0.000000023 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000879 RMS 0.000000372 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 0.000000072 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 128 DE= 1.41D-11 DEPred=-1.77D-12 R=-7.96D+00 Trust test=-7.96D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.42529116D-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= 2.32132166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-6.658806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972932 7.928257 6.664859 2 9 0 -2.016163 10.804501 2.820258 3 9 0 2.344744 9.414223 -0.075971 4 8 0 1.087830 8.427480 4.442860 5 7 0 1.127858 11.183941 5.098858 6 7 0 2.113236 10.903782 5.981210 7 7 0 2.743684 12.571513 4.596168 8 7 0 -0.486051 7.382803 6.488533 9 7 0 3.760018 4.253244 12.002136 10 6 0 3.054921 11.759063 5.639427 11 6 0 1.526688 12.177264 4.283518 12 6 0 -0.105712 10.428704 5.104393 13 6 0 -0.056821 9.192882 4.166633 14 6 0 -1.345880 8.330527 4.365790 15 6 0 -1.351006 7.105467 3.440813 16 6 0 -1.469445 7.876136 5.796982 17 6 0 -2.189786 7.237007 8.030594 18 6 0 -0.870078 7.019992 7.764938 19 6 0 2.981386 4.724851 11.288168 20 6 0 0.124259 6.439270 8.684719 21 6 0 -0.111593 6.383503 10.062091 22 6 0 0.818866 5.820880 10.917630 23 6 0 2.013432 5.307954 10.404194 24 6 0 2.263999 5.367325 9.031243 25 6 0 1.324895 5.929130 8.183009 26 6 0 0.055937 9.654893 2.717220 27 6 0 1.166452 9.314377 1.949506 28 6 0 1.262922 9.758370 0.642235 29 6 0 0.289387 10.541613 0.048757 30 6 0 -0.823595 10.889351 0.803609 31 6 0 -0.916901 10.443648 2.108412 32 1 0 3.998565 11.804340 6.164277 33 1 0 0.904273 12.576092 3.495490 34 1 0 0.953510 8.014729 5.316075 35 1 0 -2.208343 8.957930 4.130502 36 1 0 -2.739648 7.013124 8.931742 37 1 0 -1.023517 6.799248 10.475495 38 1 0 0.630517 5.783453 11.984226 39 1 0 3.191730 4.971180 8.635004 40 1 0 1.514475 5.971096 7.117720 41 1 0 1.950179 8.707160 2.381146 42 1 0 0.405465 10.868350 -0.977358 43 1 0 -1.620078 11.499955 0.395474 44 1 0 -0.926504 11.086844 4.818663 45 1 0 -0.258423 10.105065 6.133488 46 1 0 -0.459425 6.501163 3.614718 47 1 0 -2.233413 6.489517 3.627010 48 1 0 -1.363275 7.411811 2.393499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895829 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655781 4.232947 4.793050 0.000000 5 N 5.465192 3.901393 5.602818 2.833728 0.000000 6 N 5.932136 5.201289 6.241940 3.090315 1.352037 7 N 7.649772 5.378879 5.653010 4.465239 2.188366 8 N 2.552095 5.244569 7.431876 2.784463 4.357127 9 N 9.344777 12.672415 13.210577 9.039219 10.130058 10 C 7.215372 5.880033 6.218392 4.049773 2.082438 11 C 6.631095 4.071535 5.225778 3.778738 1.345561 12 C 4.111963 3.001386 5.819801 2.422203 1.446413 13 C 4.042785 2.872118 4.880184 1.404410 2.497364 14 C 2.845143 2.993075 5.875742 2.436860 3.846913 15 C 3.701635 3.809249 5.599705 2.949532 5.052507 16 C 1.736778 4.211307 7.169751 2.945723 4.263208 17 C 1.719411 6.317021 9.540368 5.003182 5.931284 18 C 2.541085 6.331341 8.806092 4.104951 5.332748 19 C 8.190891 11.560413 12.310125 8.009573 9.135807 20 C 3.986165 7.617648 9.514756 4.782763 6.031378 21 C 4.702628 8.695790 10.862742 6.098542 7.015278 22 C 6.074934 9.921758 11.666176 6.984937 7.919344 23 C 6.761098 10.196360 11.260776 6.791589 7.966057 24 C 6.291550 9.298334 9.966206 5.639254 7.112489 25 C 4.977209 7.980665 9.022012 4.504072 6.096216 26 C 5.266800 2.371879 3.619182 2.355670 3.026418 27 C 6.425759 3.620458 2.345400 2.647561 3.662674 28 C 7.587080 4.073153 1.343353 4.030717 4.681024 29 C 7.825929 3.614677 2.347564 4.941175 5.159374 30 C 6.909557 2.344417 3.603893 4.791504 4.726957 31 C 5.596040 1.358424 4.058273 3.678794 3.697546 32 H 7.992270 6.954071 6.883929 4.778999 3.124255 33 H 6.832276 3.481870 4.982741 4.259364 2.135149 34 H 4.152546 4.778168 5.741801 0.975147 3.181429 35 H 2.840386 2.272333 6.215563 3.353163 4.125903 36 H 2.455737 7.228292 10.618626 6.066305 6.858886 37 H 4.426718 8.696555 11.380541 6.595576 7.263758 38 H 6.773529 10.779339 12.710995 8.004512 8.764754 39 H 7.115395 9.744797 9.815248 5.826361 7.440585 40 H 4.916542 7.368541 8.018333 3.656601 5.603485 41 H 6.572207 4.508162 2.587092 2.252228 3.767839 42 H 8.857832 4.504469 2.586076 5.983497 6.127140 43 H 7.341147 2.553452 4.504704 5.757969 5.456449 44 H 4.192014 2.293621 6.120145 3.357229 2.075655 45 H 3.519859 3.815279 6.768391 2.735856 2.038678 46 H 4.202104 4.644708 5.474529 2.605862 5.162417 47 H 3.441713 4.395126 6.574610 3.930899 5.958364 48 H 4.593717 3.481197 4.884398 3.352519 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405788 6.398043 0.000000 9 N 9.121025 11.183689 7.630403 0.000000 10 C 1.317228 1.358431 5.693076 9.865016 0.000000 11 C 2.201806 1.316914 5.648015 11.285163 2.085396 12 C 2.432743 3.601248 3.367197 10.032897 3.470694 13 C 3.305907 4.409363 2.975205 10.018153 4.293873 14 C 4.603988 5.896064 2.478614 10.050284 5.722242 15 C 5.734264 6.926687 3.180198 10.370823 6.775105 16 C 4.694272 6.421759 1.299494 8.886876 5.964213 17 C 6.013420 8.036875 2.302590 7.750881 7.326228 18 C 5.212070 7.343008 1.381418 6.859047 6.510161 19 C 8.191257 10.315497 6.490325 1.156906 9.021852 20 C 5.585415 7.821895 2.466975 5.385416 6.794319 21 C 6.483547 8.736154 3.729495 4.826090 7.647444 22 C 7.202744 9.446526 4.874352 3.504856 8.253567 23 C 7.133446 9.328758 5.087712 2.591600 8.087305 24 C 6.322800 8.473507 4.253270 3.507912 7.279031 25 C 5.496960 7.681123 2.874707 4.829508 6.591731 26 C 4.055346 4.388747 4.436097 11.362557 4.686228 27 C 4.435904 4.483461 5.202356 11.549762 4.812309 28 C 5.526270 5.073462 6.548392 12.868149 5.673268 29 C 6.217040 5.551848 7.214576 13.945326 6.354995 30 C 5.952540 5.471623 6.687913 13.800523 6.259746 31 C 4.938828 4.910868 5.360958 12.573004 5.474829 32 H 2.097375 2.149941 6.306102 9.547594 1.080732 33 H 3.230636 2.143582 6.153175 12.238794 3.144724 34 H 3.183394 4.948462 1.961205 8.168761 4.305871 35 H 5.087977 6.147959 3.317775 10.941573 6.150215 36 H 6.884283 8.930836 3.344343 7.699995 8.181705 37 H 6.847264 9.059655 4.065129 5.629829 8.038717 38 H 8.028227 10.253128 5.831576 3.483624 9.046663 39 H 6.587985 8.618469 4.893806 3.489406 7.420751 40 H 5.097212 7.171799 2.528023 5.643668 6.169189 41 H 4.220450 4.524290 4.955781 10.755293 4.599017 42 H 7.165152 6.279508 8.287543 14.949244 7.182954 43 H 6.744887 6.151137 7.440587 14.702886 7.030064 44 H 3.259608 3.965354 4.086855 10.966488 4.120349 45 H 2.507171 4.178441 2.754738 9.210467 3.736047 46 H 5.621559 6.933419 3.006129 9.654305 6.640450 47 H 6.627319 7.918424 3.469805 10.538732 7.732038 48 H 6.095217 6.952798 4.188039 11.338015 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380488 1.552108 0.000000 14 C 4.801645 2.546742 1.563647 0.000000 15 C 5.891893 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975744 2.527324 1.506669 2.481832 17 C 7.229031 4.805512 4.827544 3.916471 4.667648 18 C 6.668000 4.391135 4.281429 3.673975 4.351626 19 C 10.330524 8.961205 8.939254 8.924430 9.274585 20 C 7.366271 5.365371 5.294173 4.938756 5.488057 21 C 8.345270 6.398629 6.530853 6.145097 6.774858 22 C 9.214991 7.475333 7.596919 7.342414 7.890582 23 C 9.213415 7.668164 7.634513 7.542098 7.939721 24 C 8.334255 6.830318 6.609503 6.601382 6.880575 25 C 7.367899 5.636549 5.356537 5.241269 5.570694 26 C 3.313420 2.514659 1.525440 2.537089 3.000442 27 C 3.711268 3.579586 2.535115 3.621905 3.666179 28 C 4.379448 4.715227 3.805638 4.765443 4.658600 29 C 4.705260 5.072308 4.346935 5.118572 5.099415 30 C 4.392302 4.384552 3.843941 4.416956 4.642283 31 C 3.702383 3.103893 2.557426 3.121708 3.620386 32 H 3.128339 4.456548 5.220771 6.623068 7.623291 33 H 1.080487 2.867039 3.580537 4.883178 5.917517 34 H 4.326824 2.644624 1.931329 2.507980 3.107114 35 H 4.933354 2.744576 2.164614 1.092171 2.154604 36 H 8.153278 5.766490 5.886864 4.952379 5.664552 37 H 8.588783 6.547065 6.816578 6.306919 7.048955 38 H 10.049121 8.333816 8.556366 8.272502 8.869275 39 H 8.581110 7.288547 6.952855 7.078228 7.222967 40 H 6.822711 5.152550 4.643038 4.617539 4.797648 41 H 3.979948 3.821842 2.729824 3.865833 3.819180 42 H 5.535992 6.119010 5.429691 6.169035 6.063392 43 H 5.047551 5.061107 4.689136 5.087619 5.353319 44 H 2.737434 1.090178 2.183709 2.824580 4.234387 45 H 3.301972 1.089541 2.177438 2.730623 4.176340 46 H 6.050625 4.215427 2.777058 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173207 1.092111 48 H 5.885032 4.246417 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432364 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739097 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718355 3.028917 2.501466 3.717648 1.398531 22 C 5.973397 4.403678 3.772250 2.452564 2.418837 23 C 6.320791 5.198295 4.267479 1.434696 2.793822 24 C 5.540143 4.932871 3.762616 2.453798 2.418188 25 C 4.158400 3.753233 2.486498 3.719713 1.397671 26 C 3.869846 6.254709 5.768853 10.311388 6.779082 27 C 4.880529 7.249788 6.575021 10.562591 7.396992 28 C 6.130258 8.536177 7.923465 11.900644 8.774653 29 C 6.575740 8.987572 8.560702 12.938545 9.562235 30 C 5.867739 8.211906 7.964559 12.743819 9.100195 31 C 4.528021 6.853832 6.612102 11.496486 7.769612 32 H 6.742761 7.914503 7.011118 8.798186 7.081444 33 H 5.746389 7.658080 7.228191 11.255319 8.074472 34 H 2.474104 4.225372 3.211214 7.113471 3.810182 35 H 2.119766 4.262938 4.330783 9.802267 5.703120 36 H 3.490691 1.079139 2.203809 6.596906 2.931262 37 H 4.821517 2.743968 2.723857 4.582882 2.157279 38 H 6.860842 5.069333 4.645773 2.670528 3.401931 39 H 6.182208 5.870264 4.631731 2.672864 3.401050 40 H 3.778532 4.019629 2.684244 4.593211 2.146479 41 H 4.904321 7.156599 6.307582 9.811076 6.943511 42 H 7.639393 10.053118 9.636628 13.957832 10.632571 43 H 6.506232 8.763124 8.656880 13.628143 9.867362 44 H 3.400079 5.170457 5.022250 9.879324 6.135995 45 H 2.558893 3.943974 3.543081 8.124887 4.482553 46 H 2.770012 4.799539 4.202635 8.595132 5.103864 47 H 2.686101 4.466788 4.388910 9.434061 5.580463 48 H 3.436651 5.700045 5.408246 10.257240 6.537435 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042214 9.084517 9.045289 7.945167 6.735460 27 C 8.719946 9.630814 9.394176 8.181371 7.095178 28 C 10.100134 11.012936 10.754781 9.521497 8.457552 29 C 10.849771 11.861621 11.730243 10.552602 9.408152 30 C 10.321294 11.431557 11.461761 10.378824 9.147423 31 C 8.966287 10.098771 10.187355 9.154932 7.893494 32 H 7.840397 8.276874 8.007539 7.256954 6.763275 33 H 9.082972 10.036350 10.088917 9.190198 8.144437 34 H 5.130303 6.017351 5.859950 4.746431 3.564682 35 H 6.797631 8.066609 8.396721 7.543975 6.170917 36 H 2.929298 4.245965 5.259990 5.268306 4.272722 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285361 9.081962 8.713662 7.448274 6.462975 42 H 11.926887 12.928209 12.768841 11.570978 10.447658 43 H 11.040702 12.203118 12.317376 11.281477 10.017618 44 H 7.090771 8.244639 8.557859 7.787043 6.556648 45 H 5.413456 6.511743 6.812674 6.099654 4.913844 46 H 6.457821 7.445088 7.323644 6.167769 4.937641 47 H 6.776698 7.931999 8.084678 7.119815 5.807987 48 H 7.837821 8.941678 8.944250 7.835604 6.553093 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660976 5.655535 6.493281 7.263062 7.268232 33 H 3.139869 3.619059 4.026071 4.049341 3.616192 34 H 3.201536 3.614999 4.998080 5.879698 5.637722 35 H 2.758639 4.033985 4.985819 5.040570 4.088536 36 H 7.308524 8.324962 9.605877 10.026600 9.206679 37 H 8.337312 9.155017 10.520324 11.155532 10.503062 38 H 10.059602 10.651302 12.034976 12.853477 12.377028 39 H 8.172548 8.225630 9.514297 10.638466 10.605581 40 H 5.921327 6.165151 7.505907 8.506510 8.338094 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726122 3.969152 4.899080 4.952543 4.021226 45 H 3.460110 4.490118 5.708638 6.124918 5.416838 46 H 3.319204 3.651106 4.734082 5.440775 5.224093 47 H 4.011041 4.727889 5.640801 5.965559 5.414584 48 H 2.674019 3.196311 3.933215 4.245559 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516390 0.000000 33 H 3.128575 4.158445 0.000000 34 H 4.437025 4.934872 4.911516 0.000000 35 H 2.822060 7.124886 4.814843 3.506070 0.000000 36 H 7.851670 8.718838 8.589389 5.264567 5.207347 37 H 9.126944 8.298124 9.263303 5.657353 6.806076 38 H 11.029216 9.025886 10.875363 7.038973 8.934059 39 H 9.456488 7.310783 9.459479 5.028728 8.083657 40 H 7.142022 6.411435 7.557703 2.781554 5.630633 41 H 3.363022 5.300990 4.159845 3.175944 4.518455 42 H 3.383933 8.049186 4.813685 6.931869 6.047473 43 H 2.131760 8.058591 4.140111 6.556102 4.556137 44 H 2.785544 5.155752 2.705622 3.635899 2.578556 45 H 4.092611 4.583714 3.796955 2.550774 3.021599 46 H 4.245165 7.382250 6.227250 2.679904 3.059485 47 H 4.435594 8.574533 6.848997 3.916081 2.519364 48 H 3.077752 7.890654 5.746822 3.777891 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318194 0.000000 38 H 4.710389 2.458442 0.000000 39 H 6.280035 4.949500 4.293819 0.000000 40 H 4.740681 4.289743 4.949693 2.472886 0.000000 41 H 8.232529 8.831845 10.124658 7.389840 5.487351 42 H 11.088046 12.237951 13.925138 11.616256 9.525928 43 H 9.708396 11.138194 13.116507 11.561499 9.251071 44 H 6.066309 7.098778 9.049616 8.302148 6.116774 45 H 4.852505 5.510610 7.327870 6.672175 4.604518 46 H 5.807948 6.890379 8.470640 6.393360 4.055648 47 H 5.354495 6.961432 8.862487 7.537741 5.147862 48 H 6.693428 8.112296 9.930196 8.103156 5.716238 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951113 4.496255 0.000000 45 H 4.572978 7.182442 6.060085 1.771718 0.000000 46 H 3.492036 6.395899 6.057935 4.764044 4.401444 47 H 4.896178 6.880266 5.993621 4.925796 4.822365 48 H 3.557676 5.141866 4.557519 4.424711 4.739392 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724173 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5200947206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000102 0.000009 0.000001 Rot= 1.000000 0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3274. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2246 837. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 394. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3135 1529. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000118 -0.000000749 -0.000000657 2 9 0.000000166 -0.000000095 -0.000000035 3 9 0.000000690 0.000000848 0.000000413 4 8 0.000000085 0.000000157 0.000000235 5 7 -0.000000149 -0.000000230 0.000000451 6 7 -0.000000692 0.000000422 0.000000376 7 7 -0.000000178 0.000000256 0.000000801 8 7 0.000000008 -0.000000135 -0.000000165 9 7 -0.000000312 -0.000000059 0.000000124 10 6 -0.000000448 0.000000448 0.000000714 11 6 -0.000000584 0.000000476 0.000000729 12 6 -0.000000157 -0.000000002 0.000000110 13 6 0.000000067 0.000000077 -0.000000173 14 6 0.000000230 0.000000028 -0.000000262 15 6 0.000000570 -0.000000062 -0.000000394 16 6 0.000000226 -0.000000318 -0.000000323 17 6 -0.000000220 -0.000000705 -0.000000432 18 6 -0.000000115 -0.000000361 -0.000000429 19 6 -0.000000468 -0.000000312 -0.000000029 20 6 -0.000000165 -0.000000410 -0.000000191 21 6 -0.000000368 -0.000000530 -0.000000329 22 6 -0.000000271 -0.000000485 -0.000000218 23 6 -0.000000297 -0.000000166 -0.000000113 24 6 -0.000000082 -0.000000138 0.000000128 25 6 -0.000000202 -0.000000107 -0.000000059 26 6 0.000000166 0.000000253 -0.000000002 27 6 0.000000367 0.000000480 0.000000216 28 6 0.000000564 0.000000587 0.000000207 29 6 0.000000590 0.000000537 0.000000228 30 6 0.000000355 0.000000291 0.000000089 31 6 0.000000196 0.000000109 0.000000068 32 1 -0.000000587 0.000000438 0.000000869 33 1 -0.000000338 0.000000290 0.000000389 34 1 0.000000085 0.000000092 0.000000091 35 1 0.000000171 -0.000000177 -0.000000409 36 1 -0.000000300 -0.000000792 -0.000000599 37 1 -0.000000511 -0.000000636 -0.000000411 38 1 -0.000000553 -0.000000574 -0.000000252 39 1 -0.000000020 0.000000107 0.000000109 40 1 0.000000079 -0.000000003 -0.000000111 41 1 0.000000420 0.000000530 0.000000213 42 1 0.000000640 0.000000660 0.000000221 43 1 0.000000360 0.000000235 -0.000000012 44 1 -0.000000316 -0.000000050 -0.000000024 45 1 -0.000000295 -0.000000219 0.000000079 46 1 0.000000553 0.000000080 -0.000000314 47 1 0.000000540 -0.000000196 -0.000000576 48 1 0.000000620 0.000000108 -0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000869 RMS 0.000000375 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 0.000000077 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 129 DE= -1.82D-12 DEPred=-6.66D-11 R= 2.73D-02 Trust test= 2.73D-02 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.16741274D-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: 0.55240 0.44760 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 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D97 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D98 -3.13546 -0.00000 -0.00000 -0.00000 -0.00000 -3.13546 D99 3.13864 0.00000 -0.00000 0.00000 -0.00000 3.13864 D100 0.00360 0.00000 -0.00000 0.00000 -0.00000 0.00360 D101 -3.12467 0.00000 0.00000 0.00000 0.00000 -3.12467 D102 0.01280 0.00000 0.00000 0.00000 0.00000 0.01280 D103 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 0.00000 0.00000 -0.00000 0.00000 3.13660 D105 -0.01440 0.00000 -0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 -0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 -0.00000 0.00000 -0.00000 -3.13786 D108 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D109 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 -0.00000 -0.00000 0.00000 -0.00000 0.00492 D112 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 0.00000 -0.00000 0.00000 -0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00027 -0.00000 -0.00000 -0.00000 -0.00000 -0.00027 D116 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 -0.00000 0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 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 0.000026 0.000004 NO Predicted change in Energy=-3.471250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972944 7.928214 6.664839 2 9 0 -2.016162 10.804511 2.820268 3 9 0 2.344733 9.414231 -0.075978 4 8 0 1.087824 8.427470 4.442852 5 7 0 1.127865 11.183920 5.098872 6 7 0 2.113231 10.903753 5.981233 7 7 0 2.743709 12.571476 4.596196 8 7 0 -0.486053 7.382801 6.488526 9 7 0 3.760038 4.253309 12.002148 10 6 0 3.054928 11.759023 5.639459 11 6 0 1.526710 12.177241 4.283537 12 6 0 -0.105712 10.428694 5.104395 13 6 0 -0.056826 9.192876 4.166629 14 6 0 -1.345886 8.330524 4.365783 15 6 0 -1.351017 7.105470 3.440797 16 6 0 -1.469451 7.876122 5.796971 17 6 0 -2.189795 7.236971 8.030576 18 6 0 -0.870082 7.019980 7.764926 19 6 0 2.981400 4.724900 11.288176 20 6 0 0.124260 6.439272 8.684713 21 6 0 -0.111585 6.383531 10.062087 22 6 0 0.818879 5.820923 10.917630 23 6 0 2.013441 5.307987 10.404197 24 6 0 2.264000 5.367331 9.031244 25 6 0 1.324892 5.929121 8.183004 26 6 0 0.055932 9.654895 2.717218 27 6 0 1.166444 9.314378 1.949500 28 6 0 1.262914 9.758379 0.642231 29 6 0 0.289382 10.541631 0.048761 30 6 0 -0.823598 10.889370 0.803617 31 6 0 -0.916903 10.443658 2.108417 32 1 0 3.998568 11.804290 6.164317 33 1 0 0.904307 12.576074 3.495503 34 1 0 0.953505 8.014721 5.316069 35 1 0 -2.208347 8.957932 4.130499 36 1 0 -2.739658 7.013074 8.931720 37 1 0 -1.023506 6.799286 10.475488 38 1 0 0.630537 5.783517 11.984228 39 1 0 3.191729 4.971178 8.635007 40 1 0 1.514465 5.971068 7.117714 41 1 0 1.950169 8.707154 2.381134 42 1 0 0.405460 10.868375 -0.977352 43 1 0 -1.620078 11.499981 0.395488 44 1 0 -0.926497 11.086842 4.818664 45 1 0 -0.258431 10.105050 6.133487 46 1 0 -0.459438 6.501163 3.614696 47 1 0 -2.233426 6.489521 3.626991 48 1 0 -1.363288 7.411821 2.393485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895840 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655784 4.232946 4.793052 0.000000 5 N 5.465210 3.901396 5.602824 2.833723 0.000000 6 N 5.932144 5.201291 6.241961 3.090316 1.352036 7 N 7.649791 5.378890 5.653016 4.465228 2.188366 8 N 2.552095 5.244563 7.431876 2.784458 4.357106 9 N 9.344776 12.672397 13.210577 9.039209 10.130002 10 C 7.215383 5.880040 6.218412 4.049767 2.082438 11 C 6.631118 4.071546 5.225778 3.778728 1.345561 12 C 4.111983 3.001381 5.819801 2.422203 1.446413 13 C 4.042793 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875741 2.436859 3.846912 15 C 3.701622 3.809249 5.599702 2.949533 5.052507 16 C 1.736779 4.211308 7.169750 2.945722 4.263205 17 C 1.719411 6.317024 9.540369 5.003183 5.931287 18 C 2.541085 6.331337 8.806093 4.104949 5.332733 19 C 8.190890 11.560396 12.310125 8.009564 9.135755 20 C 3.986165 7.617639 9.514757 4.782758 6.031349 21 C 4.702628 8.695770 10.862735 6.098530 7.015232 22 C 6.074934 9.921737 11.666170 6.984925 7.919290 23 C 6.761097 10.196346 11.260776 6.791582 7.966010 24 C 6.291548 9.298330 9.966214 5.639254 7.112459 25 C 4.977207 7.980664 9.022021 4.504074 6.096196 26 C 5.266805 2.371879 3.619181 2.355671 3.026422 27 C 6.425761 3.620458 2.345400 2.647563 3.662679 28 C 7.587082 4.073153 1.343353 4.030718 4.681031 29 C 7.825933 3.614677 2.347564 4.941176 5.159381 30 C 6.909563 2.344417 3.603893 4.791504 4.726963 31 C 5.596047 1.358424 4.058273 3.678795 3.697551 32 H 7.992276 6.954077 6.883955 4.778995 3.124255 33 H 6.832304 3.481884 4.982726 4.259351 2.135149 34 H 4.152550 4.778166 5.741804 0.975147 3.181415 35 H 2.840388 2.272333 6.215562 3.353163 4.125904 36 H 2.455738 7.228298 10.618626 6.066306 6.858893 37 H 4.426718 8.696527 11.380528 6.595559 7.263705 38 H 6.773529 10.779312 12.710985 8.004496 8.764692 39 H 7.115393 9.744798 9.815263 5.826365 7.440561 40 H 4.916539 7.368551 8.018349 3.656613 5.603482 41 H 6.572208 4.508162 2.587091 2.252230 3.767844 42 H 8.857835 4.504470 2.586076 5.983498 6.127147 43 H 7.341154 2.553453 4.504704 5.757969 5.456455 44 H 4.192045 2.293614 6.120139 3.357229 2.075655 45 H 3.519877 3.815269 6.768394 2.735859 2.038678 46 H 4.202090 4.644708 5.474525 2.605863 5.162415 47 H 3.441692 4.395127 6.574607 3.930900 5.958363 48 H 4.593705 3.481197 4.884395 3.352521 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405760 6.398017 0.000000 9 N 9.120954 11.183602 7.630403 0.000000 10 C 1.317228 1.358431 5.693047 9.864925 0.000000 11 C 2.201806 1.316914 5.647995 11.285097 2.085397 12 C 2.432743 3.601248 3.367186 10.032866 3.470694 13 C 3.305909 4.409360 2.975200 10.018140 4.293873 14 C 4.603985 5.896062 2.478615 10.050285 5.722239 15 C 5.734264 6.926684 3.180208 10.370846 6.775103 16 C 4.694263 6.421754 1.299494 8.886875 5.964204 17 C 6.013412 8.036876 2.302590 7.750880 7.326221 18 C 5.212045 7.342986 1.381418 6.859047 6.510134 19 C 8.191189 10.315418 6.490325 1.156906 9.021768 20 C 5.585373 7.821854 2.466975 5.385415 6.794272 21 C 6.483485 8.736093 3.729491 4.826090 7.647376 22 C 7.202674 9.446452 4.874349 3.504856 8.253486 23 C 7.133384 9.328689 5.087712 2.591600 8.087231 24 C 6.322757 8.473457 4.253273 3.507912 7.278977 25 C 5.496929 7.681088 2.874711 4.829508 6.591692 26 C 4.055357 4.388752 4.436093 11.362546 4.686237 27 C 4.435920 4.483465 5.202354 11.549757 4.812323 28 C 5.526288 5.073471 6.548390 12.868144 5.673285 29 C 6.217056 5.551861 7.214574 13.945319 6.355013 30 C 5.952552 5.471637 6.687910 13.800511 6.259762 31 C 4.938836 4.910879 5.360954 12.572991 5.474841 32 H 2.097375 2.149941 6.306069 9.547486 1.080732 33 H 3.230636 2.143583 6.153160 12.238735 3.144724 34 H 3.183381 4.948441 1.961200 8.168752 4.305851 35 H 5.087974 6.147962 3.317774 10.941570 6.150214 36 H 6.884278 8.930841 3.344343 7.699992 8.181701 37 H 6.847196 9.059589 4.065121 5.629830 8.038643 38 H 8.028147 10.253043 5.831572 3.483624 9.046571 39 H 6.587952 8.618424 4.893811 3.489406 7.420705 40 H 5.097204 7.171783 2.528031 5.643668 6.169172 41 H 4.220467 4.524288 4.955780 10.755291 4.599029 42 H 7.165168 6.279522 8.287542 14.949238 7.182974 43 H 6.744897 6.151153 7.440584 14.702873 7.030079 44 H 3.259607 3.965356 4.086851 10.966459 4.120349 45 H 2.507168 4.178441 2.754724 9.210437 3.736046 46 H 5.621558 6.933411 3.006143 9.654335 6.640446 47 H 6.627316 7.918422 3.469818 10.538762 7.732034 48 H 6.095220 6.952798 4.188048 11.338037 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975746 2.527324 1.506669 2.481832 17 C 7.229037 4.805521 4.827547 3.916472 4.667645 18 C 6.667985 4.391130 4.281426 3.673976 4.351632 19 C 10.330463 8.961176 8.939243 8.924431 9.274606 20 C 7.366241 5.365356 5.294167 4.938757 5.488070 21 C 8.345222 6.398600 6.530838 6.145093 6.774870 22 C 9.214933 7.475301 7.596903 7.342412 7.890598 23 C 9.213362 7.668139 7.634503 7.542100 7.939740 24 C 8.334218 6.830305 6.609501 6.601388 6.880594 25 C 7.367874 5.636543 5.356539 5.241276 5.570710 26 C 3.313423 2.514659 1.525440 2.537089 3.000440 27 C 3.711267 3.579587 2.535115 3.621904 3.666177 28 C 4.379450 4.715227 3.805638 4.765442 4.658598 29 C 4.705266 5.072306 4.346934 5.118572 5.099414 30 C 4.392311 4.384549 3.843940 4.416956 4.642282 31 C 3.702391 3.103890 2.557425 3.121707 3.620385 32 H 3.128339 4.456548 5.220772 6.623063 7.623289 33 H 1.080487 2.867040 3.580533 4.883180 5.917515 34 H 4.326807 2.644620 1.931329 2.507983 3.107122 35 H 4.933359 2.744574 2.164613 1.092171 2.154604 36 H 8.153289 5.766502 5.886869 4.952379 5.664547 37 H 8.588728 6.547029 6.816557 6.306910 7.048964 38 H 10.049053 8.333777 8.556346 8.272497 8.869292 39 H 8.581079 7.288540 6.952858 7.078236 7.222988 40 H 6.822704 5.152558 4.643049 4.617550 4.797664 41 H 3.979943 3.821844 2.729825 3.865832 3.819176 42 H 5.535999 6.119008 5.429691 6.169034 6.063391 43 H 5.047562 5.061103 4.689136 5.087620 5.353319 44 H 2.737436 1.090178 2.183709 2.824584 4.234390 45 H 3.301972 1.089541 2.177438 2.730619 4.176338 46 H 6.050619 4.215427 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173207 1.092111 48 H 5.885032 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718351 3.028920 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932868 3.762616 2.453798 2.418188 25 C 4.158403 3.753229 2.486497 3.719713 1.397670 26 C 3.869846 6.254712 5.768851 10.311379 6.779078 27 C 4.880528 7.249789 6.575020 10.562587 7.396990 28 C 6.130257 8.536178 7.923464 11.900641 8.774652 29 C 6.575740 8.987573 8.560701 12.938539 9.562232 30 C 5.867740 8.211909 7.964557 12.743809 9.100191 31 C 4.528021 6.853835 6.612099 11.496475 7.769606 32 H 6.742750 7.914491 7.011086 8.798087 7.081390 33 H 5.746393 7.658092 7.228182 11.255266 8.074448 34 H 2.474105 4.225373 3.211212 7.113462 3.810177 35 H 2.119766 4.262939 4.330782 9.802264 5.703119 36 H 3.490691 1.079139 2.203808 6.596903 2.931260 37 H 4.821510 2.743974 2.723855 4.582882 2.157279 38 H 6.860838 5.069336 4.645773 2.670527 3.401931 39 H 6.182212 5.870260 4.631731 2.672864 3.401049 40 H 3.778538 4.019623 2.684244 4.593211 2.146479 41 H 4.904320 7.156600 6.307582 9.811074 6.943510 42 H 7.639393 10.053119 9.636627 13.957827 10.632569 43 H 6.506233 8.763127 8.656878 13.628132 9.867357 44 H 3.400089 5.170475 5.022252 9.879299 6.135986 45 H 2.558892 3.943981 3.543073 8.124859 4.482536 46 H 2.770012 4.799536 4.202644 8.595160 5.103881 47 H 2.686100 4.466782 4.388918 9.434090 5.580480 48 H 3.436651 5.700042 5.408251 10.257261 6.537446 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042200 9.084503 9.045281 7.945168 6.735463 27 C 8.719936 9.630804 9.394172 8.181375 7.095184 28 C 10.100125 11.012926 10.754779 9.521502 8.457559 29 C 10.849759 11.861609 11.730238 10.552606 9.408158 30 C 10.321279 11.431541 11.461752 10.378825 9.147427 31 C 8.966271 10.098754 10.187345 9.154931 7.893496 32 H 7.840319 8.276780 8.007451 7.256889 6.763228 33 H 9.082932 10.036301 10.088872 9.190167 8.144418 34 H 5.130291 6.017338 5.859942 4.746430 3.564684 35 H 6.797623 8.066602 8.396719 7.543978 6.170921 36 H 2.929304 4.245968 5.259987 5.268299 4.272715 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285354 9.081955 8.713661 7.448279 6.462982 42 H 11.926876 12.928197 12.768837 11.570983 10.447665 43 H 11.040686 12.203101 12.317366 11.281478 10.017621 44 H 7.090747 8.244612 8.557838 7.787035 6.556647 45 H 5.413424 6.511710 6.812649 6.099642 4.913839 46 H 6.457839 7.445110 7.323669 6.167794 4.937662 47 H 6.776718 7.932024 8.084703 7.119839 5.808005 48 H 7.837831 8.941692 8.944268 7.835624 6.553110 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660987 5.655552 6.493303 7.263084 7.268250 33 H 3.139865 3.619047 4.026060 4.049336 3.616196 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033984 4.985818 5.040570 4.088536 36 H 7.308528 8.324964 9.605879 10.026603 9.206683 37 H 8.337292 9.155000 10.520308 11.155513 10.503039 38 H 10.059583 10.651288 12.034962 12.853460 12.377007 39 H 8.172554 8.225640 9.514309 10.638476 10.605588 40 H 5.921340 6.165166 7.505923 8.506526 8.338108 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969148 4.899074 4.952534 4.021217 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319201 3.651102 4.734078 5.440773 5.224092 47 H 4.011039 4.727886 5.640799 5.965558 5.414584 48 H 2.674017 3.196308 3.933212 4.245558 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516402 0.000000 33 H 3.128580 4.158445 0.000000 34 H 4.437025 4.934853 4.911499 0.000000 35 H 2.822061 7.124884 4.814852 3.506071 0.000000 36 H 7.851675 8.718828 8.589407 5.264569 5.207349 37 H 9.126920 8.298041 9.263257 5.657337 6.806062 38 H 11.029194 9.025780 10.875304 7.038958 8.934049 39 H 9.456493 7.310726 9.459452 5.028732 8.083663 40 H 7.142035 6.411413 7.557699 2.781567 5.630643 41 H 3.363022 5.301006 4.159830 3.175948 4.518454 42 H 3.383933 8.049211 4.813680 6.931871 6.047473 43 H 2.131760 8.058609 4.140120 6.556103 4.556137 44 H 2.785537 5.155752 2.705626 3.635898 2.578560 45 H 4.092606 4.583712 3.796957 2.550772 3.021591 46 H 4.245164 7.382245 6.227243 2.679913 3.059485 47 H 4.435594 8.574529 6.848999 3.916088 2.519365 48 H 3.077751 7.890656 5.746820 3.777898 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318211 0.000000 38 H 4.710396 2.458443 0.000000 39 H 6.280026 4.949500 4.293819 0.000000 40 H 4.740671 4.289742 4.949693 2.472887 0.000000 41 H 8.232530 8.831832 10.124648 7.389852 5.487367 42 H 11.088048 12.237931 13.925121 11.616267 9.525944 43 H 9.708401 11.138170 13.116483 11.561506 9.251084 44 H 6.066331 7.098747 9.049581 8.302144 6.116786 45 H 4.852516 5.510570 7.327829 6.672169 4.604527 46 H 5.807943 6.890393 8.470663 6.393387 4.055667 47 H 5.354487 6.961449 8.862513 7.537764 5.147876 48 H 6.693423 8.112301 9.930210 8.103179 5.716256 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458662 5.951104 4.496246 0.000000 45 H 4.572983 7.182440 6.060078 1.771719 0.000000 46 H 3.492031 6.395896 6.057934 4.764046 4.401445 47 H 4.896174 6.880265 5.993623 4.925800 4.822362 48 H 3.557673 5.141865 4.557519 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208597417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000047 -0.000006 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 947. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3117 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1616 1402. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000535 -0.000000527 2 9 0.000000041 -0.000000082 -0.000000136 3 9 0.000000702 0.000000852 0.000000413 4 8 0.000000129 0.000000245 0.000000078 5 7 -0.000000365 0.000000325 0.000000395 6 7 -0.000000302 -0.000000033 0.000000459 7 7 -0.000000695 0.000000532 0.000000890 8 7 0.000000011 -0.000000318 -0.000000359 9 7 -0.000000331 -0.000000272 0.000000147 10 6 -0.000000488 0.000000414 0.000000715 11 6 -0.000000159 0.000000248 0.000000325 12 6 -0.000000333 -0.000000029 0.000000185 13 6 0.000000184 0.000000066 -0.000000019 14 6 0.000000138 -0.000000206 -0.000000257 15 6 0.000000560 -0.000000031 -0.000000422 16 6 0.000000032 -0.000000227 -0.000000347 17 6 -0.000000280 -0.000000539 -0.000000462 18 6 -0.000000171 -0.000000406 -0.000000319 19 6 -0.000000636 0.000000053 -0.000000257 20 6 -0.000000155 -0.000000352 -0.000000227 21 6 -0.000000367 -0.000000554 -0.000000164 22 6 -0.000000274 -0.000000618 -0.000000273 23 6 -0.000000223 -0.000000311 0.000000010 24 6 -0.000000054 -0.000000077 0.000000247 25 6 0.000000027 -0.000000119 -0.000000109 26 6 0.000000253 0.000000243 0.000000083 27 6 0.000000409 0.000000507 0.000000217 28 6 0.000000572 0.000000618 0.000000226 29 6 0.000000508 0.000000516 0.000000224 30 6 0.000000355 0.000000275 0.000000049 31 6 0.000000286 0.000000147 -0.000000014 32 1 -0.000000585 0.000000451 0.000000895 33 1 -0.000000270 0.000000229 0.000000543 34 1 0.000000088 0.000000095 0.000000051 35 1 0.000000159 -0.000000252 -0.000000338 36 1 -0.000000299 -0.000000774 -0.000000600 37 1 -0.000000549 -0.000000720 -0.000000401 38 1 -0.000000633 -0.000000653 -0.000000298 39 1 -0.000000006 0.000000154 0.000000079 40 1 0.000000127 0.000000072 -0.000000101 41 1 0.000000456 0.000000548 0.000000269 42 1 0.000000632 0.000000635 0.000000241 43 1 0.000000339 0.000000196 -0.000000013 44 1 -0.000000252 -0.000000118 0.000000076 45 1 -0.000000311 -0.000000143 0.000000094 46 1 0.000000559 0.000000071 -0.000000321 47 1 0.000000563 -0.000000187 -0.000000587 48 1 0.000000621 0.000000063 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000895 RMS 0.000000376 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 0.000000078 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 130 DE= -3.32D-11 DEPred=-3.47D-11 R= 9.56D-01 Trust test= 9.56D-01 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.41976857D-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: 0.48323 0.51677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 0.00000 -0.00000 0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 0.00000 -0.00000 1.78969 A7 1.78750 0.00000 -0.00000 0.00000 0.00000 1.78750 A8 1.96173 -0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 -0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 -0.00000 -0.00000 0.00000 0.00000 2.14561 A14 2.20805 0.00000 -0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 -0.00000 0.00000 -0.00000 1.90274 A17 1.85277 0.00000 0.00000 -0.00000 0.00000 1.85277 A18 1.92414 0.00000 -0.00000 0.00000 0.00000 1.92414 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 0.00000 -0.00000 1.86680 A24 1.91367 -0.00000 -0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 -0.00000 0.00000 -0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 -0.00000 0.00000 1.94565 A28 1.93363 0.00000 -0.00000 0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 -0.00000 0.00000 1.88257 A30 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 0.00000 -0.00000 1.88928 A33 1.92118 0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 0.00000 0.00000 1.92844 A35 1.93297 -0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 -0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 0.00000 -0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 0.00000 -0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 -0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 -0.00000 0.00000 2.13722 A41 2.16270 0.00000 -0.00000 0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 0.00000 -0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 0.00000 -0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 0.00000 -0.00000 0.00000 -0.00000 2.08586 A47 2.20697 -0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 -0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 0.00000 -0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00027 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 -0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 -0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 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 0.000013 0.000004 NO Predicted change in Energy=-2.557299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972940 7.928231 6.664847 2 9 0 -2.016161 10.804508 2.820265 3 9 0 2.344736 9.414226 -0.075977 4 8 0 1.087827 8.427474 4.442855 5 7 0 1.127864 11.183928 5.098866 6 7 0 2.113236 10.903763 5.981222 7 7 0 2.743701 12.571490 4.596183 8 7 0 -0.486053 7.382803 6.488529 9 7 0 3.760029 4.253283 12.002143 10 6 0 3.054928 11.759037 5.639444 11 6 0 1.526703 12.177250 4.283529 12 6 0 -0.105711 10.428698 5.104394 13 6 0 -0.056823 9.192879 4.166630 14 6 0 -1.345884 8.330526 4.365786 15 6 0 -1.351014 7.105470 3.440804 16 6 0 -1.469449 7.876129 5.796976 17 6 0 -2.189792 7.236986 8.030583 18 6 0 -0.870080 7.019986 7.764932 19 6 0 2.981394 4.724880 11.288173 20 6 0 0.124259 6.439272 8.684716 21 6 0 -0.111592 6.383512 10.062088 22 6 0 0.818869 5.820898 10.917630 23 6 0 2.013437 5.307974 10.404197 24 6 0 2.264003 5.367337 9.031245 25 6 0 1.324897 5.929134 8.183008 26 6 0 0.055934 9.654894 2.717218 27 6 0 1.166446 9.314376 1.949502 28 6 0 1.262916 9.758374 0.642232 29 6 0 0.289383 10.541623 0.048758 30 6 0 -0.823597 10.889362 0.803614 31 6 0 -0.916902 10.443654 2.108415 32 1 0 3.998570 11.804307 6.164298 33 1 0 0.904295 12.576082 3.495498 34 1 0 0.953507 8.014724 5.316071 35 1 0 -2.208345 8.957933 4.130501 36 1 0 -2.739655 7.013095 8.931729 37 1 0 -1.023518 6.799256 10.475490 38 1 0 0.630522 5.783477 11.984226 39 1 0 3.191736 4.971194 8.635008 40 1 0 1.514476 5.971094 7.117719 41 1 0 1.950172 8.707156 2.381138 42 1 0 0.405460 10.868363 -0.977355 43 1 0 -1.620079 11.499970 0.395482 44 1 0 -0.926499 11.086843 4.818664 45 1 0 -0.258426 10.105055 6.133487 46 1 0 -0.459434 6.501164 3.614705 47 1 0 -2.233422 6.489521 3.627000 48 1 0 -1.363285 7.411818 2.393491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895836 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655783 4.232946 4.793051 0.000000 5 N 5.465204 3.901394 5.602823 2.833725 0.000000 6 N 5.932142 5.201290 6.241952 3.090314 1.352036 7 N 7.649784 5.378885 5.653014 4.465232 2.188366 8 N 2.552095 5.244565 7.431876 2.784460 4.357114 9 N 9.344777 12.672404 13.210578 9.039213 10.130024 10 C 7.215380 5.880037 6.218404 4.049768 2.082438 11 C 6.631110 4.071541 5.225780 3.778732 1.345561 12 C 4.111976 3.001383 5.819801 2.422203 1.446413 13 C 4.042790 2.872117 4.880184 1.404411 2.497364 14 C 2.845142 2.993074 5.875741 2.436860 3.846912 15 C 3.701626 3.809249 5.599702 2.949533 5.052507 16 C 1.736779 4.211308 7.169751 2.945723 4.263206 17 C 1.719411 6.317023 9.540368 5.003183 5.931287 18 C 2.541085 6.331338 8.806093 4.104950 5.332739 19 C 8.190890 11.560402 12.310126 8.009568 9.135776 20 C 3.986165 7.617642 9.514757 4.782760 6.031360 21 C 4.702628 8.695780 10.862741 6.098538 7.015256 22 C 6.074934 9.921748 11.666176 6.984932 7.919317 23 C 6.761097 10.196351 11.260777 6.791585 7.966029 24 C 6.291549 9.298329 9.966209 5.639251 7.112465 25 C 4.977208 7.980662 9.022016 4.504070 6.096197 26 C 5.266803 2.371879 3.619182 2.355671 3.026421 27 C 6.425761 3.620458 2.345400 2.647562 3.662678 28 C 7.587081 4.073153 1.343353 4.030718 4.681029 29 C 7.825931 3.614677 2.347564 4.941176 5.159379 30 C 6.909560 2.344417 3.603893 4.791504 4.726961 31 C 5.596044 1.358424 4.058273 3.678795 3.697549 32 H 7.992275 6.954074 6.883944 4.778996 3.124255 33 H 6.832294 3.481878 4.982734 4.259357 2.135149 34 H 4.152549 4.778167 5.741803 0.975147 3.181421 35 H 2.840387 2.272332 6.215562 3.353163 4.125903 36 H 2.455738 7.228295 10.618626 6.066306 6.858891 37 H 4.426718 8.696543 11.380538 6.595571 7.263737 38 H 6.773529 10.779326 12.710994 8.004507 8.764725 39 H 7.115394 9.744793 9.815253 5.826358 7.440560 40 H 4.916541 7.368542 8.018338 3.656601 5.603470 41 H 6.572208 4.508162 2.587091 2.252229 3.767843 42 H 8.857834 4.504469 2.586076 5.983498 6.127145 43 H 7.341150 2.553452 4.504704 5.757969 5.456453 44 H 4.192033 2.293617 6.120142 3.357229 2.075655 45 H 3.519871 3.815273 6.768393 2.735857 2.038678 46 H 4.202095 4.644708 5.474525 2.605862 5.162415 47 H 3.441699 4.395127 6.574607 3.930900 5.958363 48 H 4.593709 3.481197 4.884396 3.352521 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405771 6.398027 0.000000 9 N 9.120982 11.183637 7.630403 0.000000 10 C 1.317228 1.358431 5.693058 9.864961 0.000000 11 C 2.201806 1.316914 5.648002 11.285123 2.085397 12 C 2.432743 3.601248 3.367190 10.032878 3.470694 13 C 3.305907 4.409361 2.975202 10.018145 4.293873 14 C 4.603986 5.896063 2.478614 10.050284 5.722240 15 C 5.734263 6.926685 3.180204 10.370837 6.775103 16 C 4.694267 6.421756 1.299494 8.886875 5.964208 17 C 6.013417 8.036877 2.302590 7.750880 7.326225 18 C 5.212055 7.342995 1.381418 6.859047 6.510145 19 C 8.191216 10.315450 6.490325 1.156906 9.021802 20 C 5.585390 7.821871 2.466975 5.385415 6.794291 21 C 6.483517 8.736125 3.729494 4.826090 7.647411 22 C 7.202709 9.446488 4.874351 3.504855 8.253526 23 C 7.133409 9.328717 5.087712 2.591600 8.087261 24 C 6.322767 8.473470 4.253271 3.507912 7.278991 25 C 5.496933 7.681094 2.874708 4.829508 6.591699 26 C 4.055352 4.388750 4.436095 11.362551 4.686233 27 C 4.435913 4.483463 5.202355 11.549759 4.812317 28 C 5.526280 5.073468 6.548391 12.868147 5.673278 29 C 6.217050 5.551857 7.214575 13.945322 6.355006 30 C 5.952547 5.471632 6.687911 13.800516 6.259756 31 C 4.938832 4.910875 5.360955 12.572996 5.474836 32 H 2.097375 2.149941 6.306082 9.547529 1.080732 33 H 3.230636 2.143582 6.153166 12.238759 3.144724 34 H 3.183385 4.948449 1.961202 8.168755 4.305859 35 H 5.087974 6.147961 3.317774 10.941571 6.150214 36 H 6.884282 8.930840 3.344343 7.699994 8.181704 37 H 6.847236 9.059628 4.065126 5.629829 8.038686 38 H 8.028189 10.253088 5.831575 3.483624 9.046619 39 H 6.587952 8.618430 4.893808 3.489406 7.420710 40 H 5.097191 7.171775 2.528026 5.643668 6.169163 41 H 4.220459 4.524289 4.955781 10.755292 4.599024 42 H 7.165162 6.279518 8.287542 14.949241 7.182967 43 H 6.744893 6.151148 7.440585 14.702878 7.030073 44 H 3.259608 3.965355 4.086852 10.966470 4.120349 45 H 2.507169 4.178441 2.754728 9.210448 3.736047 46 H 5.621557 6.933414 3.006138 9.654324 6.640447 47 H 6.627316 7.918422 3.469813 10.538750 7.732035 48 H 6.095218 6.952798 4.188045 11.338029 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380487 1.552108 0.000000 14 C 4.801645 2.546742 1.563647 0.000000 15 C 5.891892 3.919458 2.561060 1.535051 0.000000 16 C 5.455922 2.975745 2.527324 1.506669 2.481832 17 C 7.229035 4.805518 4.827546 3.916472 4.667646 18 C 6.667991 4.391132 4.281428 3.673975 4.351630 19 C 10.330488 8.961187 8.939247 8.924430 9.274598 20 C 7.366253 5.365362 5.294170 4.938757 5.488065 21 C 8.345247 6.398616 6.530847 6.145095 6.774865 22 C 9.214962 7.475317 7.596912 7.342414 7.890591 23 C 9.213383 7.668149 7.634507 7.542099 7.939733 24 C 8.334227 6.830306 6.609500 6.601385 6.880588 25 C 7.367877 5.636540 5.356535 5.241272 5.570705 26 C 3.313422 2.514659 1.525440 2.537089 3.000441 27 C 3.711268 3.579587 2.535115 3.621905 3.666177 28 C 4.379451 4.715227 3.805638 4.765442 4.658598 29 C 4.705265 5.072308 4.346934 5.118571 5.099414 30 C 4.392308 4.384550 3.843940 4.416955 4.642282 31 C 3.702388 3.103892 2.557425 3.121707 3.620385 32 H 3.128339 4.456548 5.220771 6.623065 7.623289 33 H 1.080487 2.867040 3.580535 4.883180 5.917517 34 H 4.326814 2.644621 1.931329 2.507982 3.107119 35 H 4.933356 2.744574 2.164613 1.092171 2.154604 36 H 8.153285 5.766497 5.886867 4.952379 5.664549 37 H 8.588761 6.547052 6.816571 6.306916 7.048959 38 H 10.049090 8.333799 8.556358 8.272500 8.869284 39 H 8.581081 7.288535 6.952853 7.078232 7.222982 40 H 6.822694 5.152544 4.643038 4.617544 4.797660 41 H 3.979946 3.821843 2.729824 3.865833 3.819178 42 H 5.535998 6.119009 5.429691 6.169034 6.063390 43 H 5.047558 5.061105 4.689136 5.087619 5.353318 44 H 2.737436 1.090178 2.183709 2.824582 4.234388 45 H 3.301972 1.089541 2.177438 2.730620 4.176338 46 H 6.050621 4.215426 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173207 1.092111 48 H 5.885033 4.246416 2.832498 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718354 3.028918 2.501466 3.717648 1.398531 22 C 5.973396 4.403678 3.772249 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540144 4.932870 3.762616 2.453798 2.418188 25 C 4.158402 3.753231 2.486498 3.719712 1.397670 26 C 3.869846 6.254711 5.768852 10.311383 6.779080 27 C 4.880529 7.249789 6.575020 10.562589 7.396992 28 C 6.130257 8.536177 7.923465 11.900643 8.774653 29 C 6.575740 8.987572 8.560702 12.938542 9.562234 30 C 5.867739 8.211907 7.964558 12.743813 9.100193 31 C 4.528021 6.853834 6.612100 11.496479 7.769609 32 H 6.742755 7.914497 7.011100 8.798127 7.081412 33 H 5.746392 7.658088 7.228186 11.255287 8.074458 34 H 2.474105 4.225374 3.211214 7.113466 3.810180 35 H 2.119766 4.262938 4.330782 9.802265 5.703119 36 H 3.490691 1.079139 2.203809 6.596905 2.931261 37 H 4.821515 2.743970 2.723856 4.582882 2.157279 38 H 6.860840 5.069334 4.645773 2.670527 3.401931 39 H 6.182210 5.870263 4.631731 2.672863 3.401049 40 H 3.778535 4.019627 2.684244 4.593211 2.146479 41 H 4.904321 7.156601 6.307583 9.811076 6.943511 42 H 7.639392 10.053118 9.636628 13.957830 10.632570 43 H 6.506232 8.763126 8.656878 13.628136 9.867359 44 H 3.400085 5.170467 5.022251 9.879309 6.135989 45 H 2.558892 3.943979 3.543076 8.124869 4.482542 46 H 2.770012 4.799537 4.202641 8.595149 5.103875 47 H 2.686100 4.466783 4.388914 9.434078 5.580473 48 H 3.436651 5.700043 5.408249 10.257253 6.537442 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042209 9.084511 9.045284 7.945166 6.735459 27 C 8.719943 9.630811 9.394175 8.181372 7.095179 28 C 10.100132 11.012933 10.754780 9.521498 8.457554 29 C 10.849767 11.861617 11.730241 10.552603 9.408154 30 C 10.321288 11.431550 11.461756 10.378823 9.147423 31 C 8.966281 10.098764 10.187349 9.154929 7.893493 32 H 7.840359 8.276826 8.007487 7.256907 6.763238 33 H 9.082954 10.036326 10.088890 9.190175 8.144420 34 H 5.130299 6.017346 5.859946 4.746428 3.564680 35 H 6.797628 8.066606 8.396720 7.543976 6.170918 36 H 2.929300 4.245966 5.259989 5.268303 4.272720 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285360 9.081961 8.713662 7.448276 6.462977 42 H 11.926883 12.928204 12.768839 11.570979 10.447660 43 H 11.040695 12.203110 12.317371 11.281475 10.017617 44 H 7.090761 8.244626 8.557846 7.787034 6.556642 45 H 5.413442 6.511727 6.812658 6.099642 4.913834 46 H 6.457832 7.445101 7.323660 6.167786 4.937656 47 H 6.776707 7.932012 8.084693 7.119831 5.808000 48 H 7.837827 8.941687 8.944262 7.835618 6.553104 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660982 5.655545 6.493294 7.263076 7.268243 33 H 3.139868 3.619054 4.026067 4.049341 3.616196 34 H 3.201536 3.615001 4.998082 5.879699 5.637723 35 H 2.758638 4.033984 4.985818 5.040570 4.088536 36 H 7.308527 8.324963 9.605878 10.026602 9.206681 37 H 8.337306 9.155012 10.520320 11.155526 10.503053 38 H 10.059595 10.651298 12.034972 12.853471 12.377019 39 H 8.172548 8.225632 9.514301 10.638469 10.605581 40 H 5.921329 6.165155 7.505912 8.506515 8.338098 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899077 4.952539 4.021221 45 H 3.460110 4.490119 5.708639 6.124917 5.416835 46 H 3.319202 3.651103 4.734079 5.440773 5.224091 47 H 4.011040 4.727887 5.640799 5.965558 5.414584 48 H 2.674018 3.196309 3.933213 4.245558 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516397 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934860 4.911507 0.000000 35 H 2.822060 7.124884 4.814848 3.506071 0.000000 36 H 7.851673 8.718834 8.589400 5.264569 5.207348 37 H 9.126935 8.298089 9.263286 5.657349 6.806070 38 H 11.029207 9.025836 10.875336 7.038968 8.934054 39 H 9.456487 7.310734 9.459454 5.028726 8.083659 40 H 7.142025 6.411405 7.557689 2.781554 5.630637 41 H 3.363022 5.300998 4.159838 3.175946 4.518454 42 H 3.383933 8.049201 4.813684 6.931871 6.047472 43 H 2.131760 8.058602 4.140118 6.556103 4.556136 44 H 2.785540 5.155753 2.705625 3.635898 2.578558 45 H 4.092608 4.583713 3.796956 2.550772 3.021594 46 H 4.245164 7.382246 6.227246 2.679909 3.059485 47 H 4.435594 8.574530 6.848999 3.916085 2.519365 48 H 3.077752 7.890655 5.746822 3.777896 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318200 0.000000 38 H 4.710392 2.458442 0.000000 39 H 6.280032 4.949500 4.293819 0.000000 40 H 4.740678 4.289742 4.949693 2.472886 0.000000 41 H 8.232531 8.831843 10.124657 7.389843 5.487355 42 H 11.088047 12.237944 13.925132 11.616259 9.525933 43 H 9.708399 11.138185 13.116496 11.561499 9.251074 44 H 6.066321 7.098767 9.049601 8.302138 6.116772 45 H 4.852512 5.510595 7.327852 6.672163 4.604512 46 H 5.807945 6.890386 8.470653 6.393379 4.055663 47 H 5.354489 6.961438 8.862499 7.537758 5.147876 48 H 6.693425 8.112299 9.930204 8.103172 5.716251 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951108 4.496250 0.000000 45 H 4.572981 7.182441 6.060081 1.771719 0.000000 46 H 3.492032 6.395896 6.057933 4.764045 4.401443 47 H 4.896175 6.880265 5.993622 4.925798 4.822362 48 H 3.557674 5.141864 4.557518 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5205720305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000024 0.000001 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2096. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2791 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000097 -0.000000631 -0.000000588 2 9 0.000000080 -0.000000076 -0.000000093 3 9 0.000000666 0.000000850 0.000000423 4 8 0.000000045 0.000000190 0.000000117 5 7 -0.000000128 0.000000014 0.000000422 6 7 -0.000000620 0.000000276 0.000000452 7 7 -0.000000470 0.000000522 0.000000722 8 7 0.000000063 -0.000000180 -0.000000139 9 7 -0.000000345 -0.000000148 0.000000127 10 6 -0.000000527 0.000000244 0.000000715 11 6 -0.000000334 0.000000362 0.000000574 12 6 -0.000000252 0.000000037 0.000000241 13 6 0.000000211 0.000000079 -0.000000053 14 6 0.000000155 -0.000000162 -0.000000295 15 6 0.000000608 -0.000000060 -0.000000423 16 6 0.000000102 -0.000000271 -0.000000340 17 6 -0.000000200 -0.000000678 -0.000000454 18 6 -0.000000132 -0.000000383 -0.000000427 19 6 -0.000000351 -0.000000207 0.000000009 20 6 -0.000000181 -0.000000383 -0.000000215 21 6 -0.000000410 -0.000000473 -0.000000324 22 6 -0.000000406 -0.000000474 -0.000000168 23 6 -0.000000272 -0.000000244 -0.000000059 24 6 -0.000000045 -0.000000101 0.000000004 25 6 -0.000000169 -0.000000119 -0.000000118 26 6 0.000000242 0.000000220 0.000000079 27 6 0.000000359 0.000000489 0.000000213 28 6 0.000000625 0.000000583 0.000000187 29 6 0.000000530 0.000000540 0.000000242 30 6 0.000000353 0.000000314 0.000000035 31 6 0.000000247 0.000000122 0.000000035 32 1 -0.000000564 0.000000458 0.000000889 33 1 -0.000000291 0.000000241 0.000000475 34 1 0.000000075 0.000000124 0.000000046 35 1 0.000000159 -0.000000224 -0.000000362 36 1 -0.000000302 -0.000000806 -0.000000612 37 1 -0.000000514 -0.000000677 -0.000000410 38 1 -0.000000577 -0.000000596 -0.000000238 39 1 0.000000009 0.000000096 0.000000091 40 1 0.000000089 0.000000006 -0.000000083 41 1 0.000000439 0.000000519 0.000000246 42 1 0.000000643 0.000000653 0.000000231 43 1 0.000000358 0.000000229 -0.000000010 44 1 -0.000000239 -0.000000106 0.000000041 45 1 -0.000000317 -0.000000141 0.000000046 46 1 0.000000537 0.000000075 -0.000000328 47 1 0.000000530 -0.000000197 -0.000000581 48 1 0.000000617 0.000000093 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000889 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000039 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 131 DE= -1.27D-11 DEPred=-2.56D-11 R= 4.98D-01 Trust test= 4.98D-01 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.54340862D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -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 0.000022 0.000004 NO Predicted change in Energy=-9.543681D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972950 7.928195 6.664831 2 9 0 -2.016160 10.804518 2.820273 3 9 0 2.344728 9.414233 -0.075982 4 8 0 1.087821 8.427464 4.442847 5 7 0 1.127869 11.183911 5.098877 6 7 0 2.113232 10.903738 5.981240 7 7 0 2.743721 12.571460 4.596206 8 7 0 -0.486055 7.382801 6.488523 9 7 0 3.760047 4.253339 12.002154 10 6 0 3.054934 11.759004 5.639468 11 6 0 1.526721 12.177230 4.283543 12 6 0 -0.105711 10.428689 5.104397 13 6 0 -0.056828 9.192874 4.166627 14 6 0 -1.345889 8.330524 4.365780 15 6 0 -1.351024 7.105472 3.440791 16 6 0 -1.469454 7.876117 5.796967 17 6 0 -2.189800 7.236955 8.030568 18 6 0 -0.870084 7.019974 7.764922 19 6 0 2.981406 4.724923 11.288180 20 6 0 0.124259 6.439273 8.684710 21 6 0 -0.111585 6.383536 10.062085 22 6 0 0.818881 5.820935 10.917630 23 6 0 2.013445 5.308001 10.404199 24 6 0 2.264004 5.367341 9.031246 25 6 0 1.324893 5.929125 8.183004 26 6 0 0.055930 9.654896 2.717218 27 6 0 1.166440 9.314377 1.949498 28 6 0 1.262910 9.758382 0.642230 29 6 0 0.289380 10.541639 0.048763 30 6 0 -0.823598 10.889379 0.803621 31 6 0 -0.916904 10.443663 2.108420 32 1 0 3.998573 11.804267 6.164329 33 1 0 0.904321 12.576066 3.495508 34 1 0 0.953503 8.014716 5.316065 35 1 0 -2.208350 8.957933 4.130500 36 1 0 -2.739663 7.013052 8.931711 37 1 0 -1.023507 6.799290 10.475484 38 1 0 0.630539 5.783533 11.984228 39 1 0 3.191734 4.971191 8.635010 40 1 0 1.514467 5.971069 7.117713 41 1 0 1.950163 8.707150 2.381129 42 1 0 0.405458 10.868385 -0.977349 43 1 0 -1.620077 11.499993 0.395494 44 1 0 -0.926493 11.086841 4.818666 45 1 0 -0.258432 10.105043 6.133488 46 1 0 -0.459445 6.501163 3.614686 47 1 0 -2.233433 6.489524 3.626984 48 1 0 -1.363296 7.411827 2.393479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895846 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655786 4.232946 4.793052 0.000000 5 N 5.465219 3.901397 5.602826 2.833721 0.000000 6 N 5.932150 5.201292 6.241967 3.090315 1.352036 7 N 7.649800 5.378893 5.653018 4.465224 2.188366 8 N 2.552095 5.244562 7.431875 2.784456 4.357098 9 N 9.344776 12.672390 13.210576 9.039205 10.129977 10 C 7.215390 5.880042 6.218417 4.049764 2.082438 11 C 6.631129 4.071548 5.225777 3.778724 1.345561 12 C 4.111993 3.001380 5.819802 2.422203 1.446413 13 C 4.042797 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993075 5.875740 2.436859 3.846912 15 C 3.701615 3.809250 5.599700 2.949533 5.052506 16 C 1.736779 4.211309 7.169750 2.945722 4.263205 17 C 1.719412 6.317027 9.540369 5.003184 5.931290 18 C 2.541085 6.331336 8.806092 4.104948 5.332728 19 C 8.190890 11.560389 12.310125 8.009561 9.135732 20 C 3.986165 7.617636 9.514757 4.782756 6.031337 21 C 4.702628 8.695765 10.862734 6.098528 7.015217 22 C 6.074934 9.921731 11.666169 6.984922 7.919272 23 C 6.761097 10.196340 11.260776 6.791579 7.965990 24 C 6.291548 9.298326 9.966215 5.639251 7.112440 25 C 4.977207 7.980662 9.022022 4.504073 6.096182 26 C 5.266808 2.371879 3.619181 2.355671 3.026424 27 C 6.425763 3.620458 2.345400 2.647563 3.662681 28 C 7.587083 4.073153 1.343353 4.030718 4.681033 29 C 7.825935 3.614677 2.347564 4.941176 5.159383 30 C 6.909566 2.344417 3.603893 4.791504 4.726964 31 C 5.596051 1.358424 4.058273 3.678794 3.697552 32 H 7.992282 6.954079 6.883962 4.778993 3.124255 33 H 6.832317 3.481888 4.982720 4.259346 2.135149 34 H 4.152552 4.778166 5.741805 0.975147 3.181410 35 H 2.840389 2.272334 6.215562 3.353163 4.125904 36 H 2.455739 7.228301 10.618626 6.066308 6.858898 37 H 4.426718 8.696520 11.380526 6.595556 7.263692 38 H 6.773529 10.779304 12.710983 8.004493 8.764672 39 H 7.115392 9.744795 9.815264 5.826363 7.440542 40 H 4.916539 7.368551 8.018352 3.656612 5.603470 41 H 6.572208 4.508162 2.587091 2.252230 3.767846 42 H 8.857837 4.504470 2.586076 5.983498 6.127149 43 H 7.341158 2.553453 4.504704 5.757969 5.456457 44 H 4.192059 2.293612 6.120137 3.357229 2.075655 45 H 3.519887 3.815267 6.768395 2.735860 2.038678 46 H 4.202084 4.644708 5.474522 2.605862 5.162413 47 H 3.441682 4.395129 6.574605 3.930899 5.958362 48 H 4.593699 3.481197 4.884394 3.352522 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405749 6.398007 0.000000 9 N 9.120922 11.183565 7.630402 0.000000 10 C 1.317228 1.358431 5.693035 9.864886 0.000000 11 C 2.201806 1.316914 5.647986 11.285067 2.085397 12 C 2.432742 3.601248 3.367180 10.032851 3.470694 13 C 3.305909 4.409359 2.975197 10.018134 4.293873 14 C 4.603983 5.896062 2.478615 10.050285 5.722237 15 C 5.734263 6.926683 3.180213 10.370856 6.775101 16 C 4.694260 6.421753 1.299494 8.886875 5.964201 17 C 6.013412 8.036878 2.302590 7.750879 7.326221 18 C 5.212036 7.342979 1.381418 6.859047 6.510125 19 C 8.191160 10.315385 6.490325 1.156906 9.021732 20 C 5.585357 7.821839 2.466975 5.385415 6.794254 21 C 6.483466 8.736075 3.729490 4.826090 7.647355 22 C 7.202651 9.446427 4.874348 3.504855 8.253459 23 C 7.133358 9.328661 5.087712 2.591600 8.087199 24 C 6.322733 8.473430 4.253274 3.507912 7.278947 25 C 5.496909 7.681068 2.874712 4.829508 6.591669 26 C 4.055359 4.388754 4.436092 11.362542 4.686240 27 C 4.435925 4.483466 5.202353 11.549754 4.812327 28 C 5.526293 5.073473 6.548390 12.868142 5.673290 29 C 6.217060 5.551865 7.214574 13.945315 6.355018 30 C 5.952555 5.471641 6.687909 13.800506 6.259766 31 C 4.938838 4.910882 5.360952 12.572985 5.474844 32 H 2.097375 2.149941 6.306056 9.547441 1.080732 33 H 3.230636 2.143583 6.153153 12.238709 3.144724 34 H 3.183375 4.948433 1.961199 8.168748 4.305844 35 H 5.087973 6.147964 3.317773 10.941568 6.150214 36 H 6.884280 8.930845 3.344343 7.699992 8.181704 37 H 6.847179 9.059573 4.065119 5.629830 8.038625 38 H 8.028122 10.253017 5.831571 3.483623 9.046542 39 H 6.587926 8.618395 4.893812 3.489406 7.420673 40 H 5.097187 7.171766 2.528034 5.643668 6.169152 41 H 4.220472 4.524288 4.955779 10.755289 4.599032 42 H 7.165173 6.279526 8.287541 14.949235 7.182980 43 H 6.744899 6.151158 7.440583 14.702867 7.030083 44 H 3.259606 3.965356 4.086847 10.966445 4.120349 45 H 2.507167 4.178441 2.754717 9.210422 3.736045 46 H 5.621557 6.933408 3.006149 9.654349 6.640443 47 H 6.627315 7.918421 3.469824 10.538776 7.732033 48 H 6.095221 6.952798 4.188052 11.338048 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380485 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891890 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975747 2.527325 1.506669 2.481832 17 C 7.229041 4.805525 4.827549 3.916472 4.667643 18 C 6.667980 4.391127 4.281425 3.673976 4.351635 19 C 10.330437 8.961162 8.939238 8.924431 9.274616 20 C 7.366228 5.365349 5.294165 4.938758 5.488076 21 C 8.345207 6.398591 6.530834 6.145092 6.774875 22 C 9.214913 7.475289 7.596899 7.342411 7.890605 23 C 9.213340 7.668127 7.634498 7.542100 7.939749 24 C 8.334197 6.830295 6.609498 6.601390 6.880604 25 C 7.367858 5.636535 5.356537 5.241278 5.570719 26 C 3.313423 2.514659 1.525440 2.537088 3.000440 27 C 3.711266 3.579588 2.535115 3.621904 3.666175 28 C 4.379450 4.715227 3.805638 4.765442 4.658596 29 C 4.705267 5.072306 4.346934 5.118572 5.099414 30 C 4.392313 4.384549 3.843940 4.416956 4.642282 31 C 3.702393 3.103890 2.557425 3.121708 3.620385 32 H 3.128339 4.456548 5.220772 6.623062 7.623288 33 H 1.080487 2.867040 3.580531 4.883181 5.917514 34 H 4.326800 2.644617 1.931328 2.507983 3.107125 35 H 4.933360 2.744574 2.164613 1.092171 2.154604 36 H 8.153295 5.766508 5.886871 4.952379 5.664545 37 H 8.588715 6.547020 6.816552 6.306908 7.048966 38 H 10.049032 8.333764 8.556340 8.272496 8.869298 39 H 8.581056 7.288529 6.952855 7.078239 7.222999 40 H 6.822690 5.152553 4.643049 4.617554 4.797673 41 H 3.979941 3.821845 2.729825 3.865831 3.819174 42 H 5.536000 6.119008 5.429691 6.169034 6.063390 43 H 5.047565 5.061102 4.689136 5.087621 5.353320 44 H 2.737437 1.090178 2.183709 2.824586 4.234391 45 H 3.301973 1.089541 2.177438 2.730618 4.176338 46 H 6.050616 4.215427 2.777057 2.167137 1.091028 47 H 6.849804 4.714548 3.512396 2.173208 1.092111 48 H 5.885032 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718350 3.028920 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753228 2.486497 3.719713 1.397670 26 C 3.869846 6.254713 5.768851 10.311375 6.779076 27 C 4.880528 7.249790 6.575019 10.562584 7.396990 28 C 6.130257 8.536178 7.923464 11.900639 8.774651 29 C 6.575740 8.987574 8.560701 12.938536 9.562231 30 C 5.867741 8.211910 7.964557 12.743805 9.100189 31 C 4.528022 6.853837 6.612099 11.496469 7.769604 32 H 6.742746 7.914490 7.011075 8.798045 7.081369 33 H 5.746394 7.658098 7.228179 11.255242 8.074438 34 H 2.474105 4.225375 3.211212 7.113459 3.810175 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821508 2.743975 2.723855 4.582882 2.157279 38 H 6.860837 5.069337 4.645773 2.670527 3.401931 39 H 6.182213 5.870259 4.631731 2.672863 3.401049 40 H 3.778540 4.019622 2.684244 4.593211 2.146479 41 H 4.904319 7.156600 6.307581 9.811073 6.943510 42 H 7.639393 10.053120 9.636627 13.957824 10.632568 43 H 6.506234 8.763130 8.656877 13.628127 9.867355 44 H 3.400092 5.170482 5.022252 9.879286 6.135981 45 H 2.558892 3.943986 3.543070 8.124845 4.482529 46 H 2.770012 4.799534 4.202648 8.595173 5.103889 47 H 2.686100 4.466779 4.388921 9.434103 5.580487 48 H 3.436651 5.700041 5.408253 10.257271 6.537451 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042197 9.084498 9.045277 7.945166 6.735462 27 C 8.719934 9.630801 9.394171 8.181375 7.095184 28 C 10.100123 11.012924 10.754777 9.521502 8.457560 29 C 10.849756 11.861606 11.730236 10.552606 9.408159 30 C 10.321275 11.431537 11.461749 10.378824 9.147427 31 C 8.966267 10.098749 10.187341 9.154929 7.893496 32 H 7.840295 8.276749 8.007415 7.256856 6.763202 33 H 9.082919 10.036284 10.088852 9.190149 8.144405 34 H 5.130289 6.017336 5.859939 4.746427 3.564682 35 H 6.797621 8.066599 8.396717 7.543978 6.170922 36 H 2.929305 4.245969 5.259987 5.268297 4.272713 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285352 9.081954 8.713660 7.448279 6.462982 42 H 11.926873 12.928194 12.768835 11.570983 10.447666 43 H 11.040682 12.203096 12.317362 11.281476 10.017621 44 H 7.090740 8.244601 8.557827 7.787026 6.556641 45 H 5.413414 6.511697 6.812636 6.099631 4.913830 46 H 6.457847 7.445120 7.323681 6.167807 4.937673 47 H 6.776724 7.932033 8.084715 7.119851 5.808016 48 H 7.837836 8.941699 8.944277 7.835634 6.553118 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660989 5.655557 6.493310 7.263091 7.268255 33 H 3.139863 3.619043 4.026056 4.049334 3.616196 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758639 4.033984 4.985819 5.040571 4.088537 36 H 7.308530 8.324965 9.605879 10.026605 9.206685 37 H 8.337288 9.154997 10.520305 11.155509 10.503034 38 H 10.059578 10.651285 12.034959 12.853455 12.377001 39 H 8.172553 8.225640 9.514310 10.638477 10.605587 40 H 5.921341 6.165167 7.505925 8.506528 8.338110 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726116 3.969147 4.899072 4.952532 4.021215 45 H 3.460110 4.490121 5.708640 6.124916 5.416832 46 H 3.319200 3.651099 4.734076 5.440771 5.224091 47 H 4.011039 4.727884 5.640798 5.965558 5.414585 48 H 2.674017 3.196307 3.933211 4.245557 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516406 0.000000 33 H 3.128581 4.158445 0.000000 34 H 4.437025 4.934845 4.911493 0.000000 35 H 2.822061 7.124883 4.814854 3.506071 0.000000 36 H 7.851677 8.718828 8.589415 5.264570 5.207349 37 H 9.126915 8.298021 9.263246 5.657334 6.806058 38 H 11.029188 9.025748 10.875286 7.038955 8.934045 39 H 9.456491 7.310690 9.459433 5.028729 8.083665 40 H 7.142036 6.411390 7.557688 2.781566 5.630646 41 H 3.363022 5.301010 4.159824 3.175948 4.518453 42 H 3.383933 8.049218 4.813678 6.931872 6.047473 43 H 2.131760 8.058614 4.140121 6.556103 4.556139 44 H 2.785535 5.155752 2.705628 3.635896 2.578561 45 H 4.092605 4.583711 3.796958 2.550771 3.021589 46 H 4.245163 7.382243 6.227239 2.679917 3.059485 47 H 4.435594 8.574526 6.848999 3.916091 2.519365 48 H 3.077752 7.890657 5.746819 3.777902 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318215 0.000000 38 H 4.710398 2.458443 0.000000 39 H 6.280024 4.949500 4.293819 0.000000 40 H 4.740669 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831830 10.124646 7.389852 5.487368 42 H 11.088050 12.237927 13.925117 11.616268 9.525946 43 H 9.708404 11.138164 13.116476 11.561505 9.251086 44 H 6.066340 7.098739 9.049569 8.302135 6.116783 45 H 4.852522 5.510561 7.327816 6.672158 4.604521 46 H 5.807941 6.890398 8.470673 6.393401 4.055679 47 H 5.354482 6.961453 8.862522 7.537778 5.147887 48 H 6.693421 8.112303 9.930216 8.103191 5.716265 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458662 5.951102 4.496243 0.000000 45 H 4.572985 7.182440 6.060077 1.771719 0.000000 46 H 3.492027 6.395895 6.057934 4.764047 4.401445 47 H 4.896172 6.880265 5.993624 4.925802 4.822361 48 H 3.557672 5.141864 4.557519 4.424710 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5212135381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000040 -0.000005 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1334 711. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3102 759. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000041 -0.000000515 -0.000000516 2 9 0.000000038 -0.000000086 -0.000000136 3 9 0.000000702 0.000000846 0.000000406 4 8 0.000000177 0.000000267 0.000000042 5 7 -0.000000482 0.000000322 0.000000279 6 7 -0.000000163 -0.000000054 0.000000583 7 7 -0.000000744 0.000000375 0.000000817 8 7 0.000000044 -0.000000321 -0.000000352 9 7 -0.000000453 -0.000000214 0.000000045 10 6 -0.000000479 0.000000527 0.000000727 11 6 -0.000000033 0.000000409 0.000000393 12 6 -0.000000379 -0.000000088 0.000000130 13 6 0.000000204 0.000000035 0.000000011 14 6 0.000000140 -0.000000255 -0.000000248 15 6 0.000000538 -0.000000008 -0.000000403 16 6 -0.000000132 -0.000000210 -0.000000397 17 6 -0.000000271 -0.000000549 -0.000000517 18 6 -0.000000184 -0.000000404 -0.000000226 19 6 -0.000000189 -0.000000170 0.000000127 20 6 -0.000000162 -0.000000331 -0.000000221 21 6 -0.000000386 -0.000000531 -0.000000229 22 6 -0.000000513 -0.000000505 -0.000000207 23 6 -0.000000362 -0.000000258 -0.000000090 24 6 -0.000000041 -0.000000047 -0.000000037 25 6 0.000000014 -0.000000105 -0.000000120 26 6 0.000000233 0.000000271 0.000000090 27 6 0.000000436 0.000000499 0.000000186 28 6 0.000000569 0.000000616 0.000000249 29 6 0.000000491 0.000000521 0.000000216 30 6 0.000000368 0.000000279 0.000000047 31 6 0.000000276 0.000000150 -0.000000039 32 1 -0.000000607 0.000000442 0.000000879 33 1 -0.000000276 0.000000217 0.000000560 34 1 0.000000104 0.000000074 0.000000091 35 1 0.000000142 -0.000000259 -0.000000332 36 1 -0.000000302 -0.000000789 -0.000000610 37 1 -0.000000538 -0.000000730 -0.000000382 38 1 -0.000000616 -0.000000659 -0.000000230 39 1 0.000000055 0.000000109 0.000000078 40 1 0.000000139 0.000000047 -0.000000100 41 1 0.000000456 0.000000545 0.000000279 42 1 0.000000635 0.000000636 0.000000247 43 1 0.000000338 0.000000200 -0.000000006 44 1 -0.000000272 -0.000000121 0.000000082 45 1 -0.000000316 -0.000000123 0.000000115 46 1 0.000000562 0.000000066 -0.000000325 47 1 0.000000572 -0.000000181 -0.000000591 48 1 0.000000624 0.000000057 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000879 RMS 0.000000375 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 0.000000071 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 132 DE= 3.73D-11 DEPred=-9.54D-12 R=-3.91D+00 Trust test=-3.91D+00 RLast= 7.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.17199554D-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= 2.32132171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 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D103 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00027 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.431604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972930 7.928266 6.664863 2 9 0 -2.016161 10.804502 2.820259 3 9 0 2.344742 9.414215 -0.075973 4 8 0 1.087833 8.427481 4.442861 5 7 0 1.127861 11.183946 5.098852 6 7 0 2.113246 10.903786 5.981196 7 7 0 2.743681 12.571522 4.596154 8 7 0 -0.486051 7.382805 6.488537 9 7 0 3.760011 4.253229 12.002135 10 6 0 3.054926 11.759071 5.639410 11 6 0 1.526683 12.177270 4.283511 12 6 0 -0.105708 10.428706 5.104393 13 6 0 -0.056819 9.192883 4.166634 14 6 0 -1.345878 8.330530 4.365794 15 6 0 -1.351005 7.105468 3.440819 16 6 0 -1.469444 7.876141 5.796986 17 6 0 -2.189785 7.237015 8.030598 18 6 0 -0.870078 7.019996 7.764942 19 6 0 2.981380 4.724839 11.288169 20 6 0 0.124258 6.439271 8.684723 21 6 0 -0.111604 6.383480 10.062092 22 6 0 0.818853 5.820854 10.917629 23 6 0 2.013429 5.307947 10.404196 24 6 0 2.264006 5.367341 9.031248 25 6 0 1.324903 5.929149 8.183014 26 6 0 0.055938 9.654893 2.717220 27 6 0 1.166452 9.314374 1.949506 28 6 0 1.262921 9.758365 0.642234 29 6 0 0.289386 10.541607 0.048755 30 6 0 -0.823596 10.889348 0.803608 31 6 0 -0.916900 10.443647 2.108412 32 1 0 3.998573 11.804349 6.164254 33 1 0 0.904263 12.576099 3.495488 34 1 0 0.953512 8.014729 5.316076 35 1 0 -2.208341 8.957933 4.130504 36 1 0 -2.739649 7.013135 8.931746 37 1 0 -1.023536 6.799208 10.475496 38 1 0 0.630496 5.783408 11.984223 39 1 0 3.191744 4.971212 8.635010 40 1 0 1.514491 5.971133 7.117728 41 1 0 1.950179 8.707158 2.381146 42 1 0 0.405462 10.868342 -0.977360 43 1 0 -1.620078 11.499951 0.395473 44 1 0 -0.926503 11.086844 4.818668 45 1 0 -0.258413 10.105067 6.133489 46 1 0 -0.459425 6.501164 3.614724 47 1 0 -2.233412 6.489519 3.627017 48 1 0 -1.363275 7.411810 2.393503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895828 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655782 4.232947 4.793050 0.000000 5 N 5.465193 3.901389 5.602817 2.833730 0.000000 6 N 5.932142 5.201286 6.241931 3.090313 1.352037 7 N 7.649773 5.378871 5.653008 4.465244 2.188366 8 N 2.552095 5.244570 7.431877 2.784465 4.357133 9 N 9.344778 12.672419 13.210581 9.039223 10.130073 10 C 7.215377 5.880028 6.218384 4.049774 2.082438 11 C 6.631093 4.071528 5.225781 3.778743 1.345561 12 C 4.111961 3.001387 5.819801 2.422202 1.446413 13 C 4.042785 2.872118 4.880184 1.404411 2.497364 14 C 2.845143 2.993075 5.875742 2.436860 3.846913 15 C 3.701635 3.809249 5.599704 2.949532 5.052508 16 C 1.736778 4.211307 7.169751 2.945724 4.263210 17 C 1.719411 6.317021 9.540368 5.003184 5.931288 18 C 2.541085 6.331341 8.806094 4.104954 5.332755 19 C 8.190892 11.560416 12.310128 8.009576 9.135821 20 C 3.986166 7.617649 9.514758 4.782766 6.031387 21 C 4.702628 8.695799 10.862751 6.098553 7.015305 22 C 6.074934 9.921767 11.666185 6.984947 7.919370 23 C 6.761099 10.196363 11.260779 6.791593 7.966070 24 C 6.291551 9.298330 9.966202 5.639250 7.112486 25 C 4.977210 7.980659 9.022007 4.504066 6.096210 26 C 5.266799 2.371879 3.619182 2.355670 3.026416 27 C 6.425759 3.620458 2.345400 2.647561 3.662672 28 C 7.587079 4.073153 1.343353 4.030717 4.681022 29 C 7.825928 3.614677 2.347564 4.941175 5.159372 30 C 6.909555 2.344417 3.603893 4.791504 4.726954 31 C 5.596039 1.358424 4.058273 3.678795 3.697543 32 H 7.992277 6.954065 6.883917 4.779000 3.124255 33 H 6.832270 3.481862 4.982752 4.259371 2.135149 34 H 4.152547 4.778169 5.741801 0.975147 3.181433 35 H 2.840385 2.272332 6.215562 3.353163 4.125903 36 H 2.455737 7.228291 10.618626 6.066307 6.858890 37 H 4.426718 8.696571 11.380556 6.595592 7.263796 38 H 6.773528 10.779352 12.711008 8.004525 8.764789 39 H 7.115396 9.744788 9.815239 5.826350 7.440571 40 H 4.916544 7.368528 8.018321 3.656583 5.603460 41 H 6.572207 4.508162 2.587091 2.252228 3.767839 42 H 8.857831 4.504469 2.586076 5.983497 6.127138 43 H 7.341144 2.553452 4.504704 5.757969 5.456446 44 H 4.192006 2.293624 6.120150 3.357229 2.075655 45 H 3.519861 3.815283 6.768390 2.735853 2.038678 46 H 4.202104 4.644709 5.474528 2.605861 5.162418 47 H 3.441714 4.395127 6.574609 3.930899 5.958364 48 H 4.593717 3.481198 4.884397 3.352519 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405797 6.398051 0.000000 9 N 9.121045 11.183715 7.630404 0.000000 10 C 1.317228 1.358431 5.693086 9.865043 0.000000 11 C 2.201807 1.316914 5.648020 11.285183 2.085397 12 C 2.432744 3.601248 3.367198 10.032903 3.470694 13 C 3.305905 4.409363 2.975207 10.018156 4.293872 14 C 4.603989 5.896064 2.478613 10.050284 5.722243 15 C 5.734263 6.926687 3.180196 10.370820 6.775105 16 C 4.694277 6.421761 1.299494 8.886876 5.964218 17 C 6.013430 8.036881 2.302590 7.750882 7.326238 18 C 5.212082 7.343018 1.381418 6.859048 6.510174 19 C 8.191276 10.315522 6.490325 1.156906 9.021879 20 C 5.585430 7.821910 2.466975 5.385416 6.794337 21 C 6.483582 8.736189 3.729498 4.826090 7.647484 22 C 7.202780 9.446562 4.874354 3.504856 8.253608 23 C 7.133464 9.328780 5.087713 2.591600 8.087329 24 C 6.322798 8.473510 4.253268 3.507912 7.279033 25 C 5.496954 7.681121 2.874704 4.829508 6.591729 26 C 4.055341 4.388744 4.436098 11.362561 4.686222 27 C 4.435896 4.483459 5.202358 11.549766 4.812303 28 C 5.526261 5.073459 6.548393 12.868152 5.673260 29 C 6.217033 5.551842 7.214577 13.945330 6.354986 30 C 5.952534 5.471615 6.687914 13.800527 6.259738 31 C 4.938822 4.910862 5.360958 12.573008 5.474823 32 H 2.097375 2.149941 6.306113 9.547627 1.080732 33 H 3.230637 2.143582 6.153179 12.238811 3.144724 34 H 3.183397 4.948470 1.961207 8.168764 4.305877 35 H 5.087978 6.147957 3.317775 10.941574 6.150215 36 H 6.884294 8.930842 3.344343 7.699997 8.181716 37 H 6.847313 9.059702 4.065134 5.629828 8.038770 38 H 8.028273 10.253176 5.831579 3.483624 9.046716 39 H 6.587969 8.618459 4.893803 3.489406 7.420739 40 H 5.097184 7.171777 2.528017 5.643668 6.169165 41 H 4.220441 4.524292 4.955783 10.755297 4.599013 42 H 7.165144 6.279502 8.287544 14.949248 7.182945 43 H 6.744881 6.151128 7.440587 14.702890 7.030056 44 H 3.259609 3.965353 4.086853 10.966491 4.120349 45 H 2.507172 4.178441 2.754738 9.210469 3.736048 46 H 5.621557 6.933421 3.006127 9.654301 6.640451 47 H 6.627319 7.918424 3.469803 10.538725 7.732039 48 H 6.095214 6.952797 4.188038 11.338011 6.996791 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380489 1.552108 0.000000 14 C 4.801645 2.546742 1.563647 0.000000 15 C 5.891893 3.919458 2.561060 1.535051 0.000000 16 C 5.455923 2.975743 2.527324 1.506669 2.481832 17 C 7.229034 4.805512 4.827544 3.916471 4.667647 18 C 6.668006 4.391137 4.281430 3.673975 4.351625 19 C 10.330542 8.961210 8.939257 8.924430 9.274581 20 C 7.366282 5.365374 5.294176 4.938756 5.488055 21 C 8.345298 6.398645 6.530863 6.145100 6.774854 22 C 9.215020 7.475348 7.596928 7.342417 7.890578 23 C 9.213431 7.668169 7.634516 7.542099 7.939718 24 C 8.334254 6.830311 6.609499 6.601380 6.880574 25 C 7.367894 5.636538 5.356531 5.241267 5.570694 26 C 3.313419 2.514659 1.525440 2.537089 3.000442 27 C 3.711269 3.579587 2.535115 3.621905 3.666179 28 C 4.379449 4.715228 3.805638 4.765443 4.658599 29 C 4.705258 5.072310 4.346935 5.118571 5.099415 30 C 4.392298 4.384553 3.843941 4.416955 4.642282 31 C 3.702378 3.103894 2.557426 3.121707 3.620386 32 H 3.128339 4.456549 5.220770 6.623069 7.623291 33 H 1.080486 2.867039 3.580539 4.883177 5.917518 34 H 4.326831 2.644625 1.931329 2.507980 3.107112 35 H 4.933350 2.744576 2.164614 1.092171 2.154604 36 H 8.153280 5.766489 5.886864 4.952378 5.664551 37 H 8.588822 6.547092 6.816595 6.306926 7.048951 38 H 10.049159 8.333838 8.556379 8.272506 8.869270 39 H 8.581099 7.288531 6.952846 7.078224 7.222967 40 H 6.822689 5.152526 4.643022 4.617533 4.797651 41 H 3.979952 3.821842 2.729824 3.865833 3.819180 42 H 5.535991 6.119012 5.429691 6.169034 6.063390 43 H 5.047545 5.061108 4.689136 5.087619 5.353318 44 H 2.737434 1.090178 2.183709 2.824578 4.234386 45 H 3.301972 1.089541 2.177438 2.730624 4.176341 46 H 6.050626 4.215425 2.777057 2.167137 1.091028 47 H 6.849804 4.714548 3.512396 2.173207 1.092111 48 H 5.885032 4.246417 2.832498 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432364 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739097 6.607855 5.702158 0.000000 20 C 3.597708 2.533589 1.473752 4.228516 0.000000 21 C 4.718357 3.028915 2.501466 3.717648 1.398531 22 C 5.973399 4.403677 3.772250 2.452564 2.418837 23 C 6.320791 5.198296 4.267480 1.434696 2.793823 24 C 5.540142 4.932873 3.762617 2.453798 2.418188 25 C 4.158399 3.753236 2.486498 3.719713 1.397671 26 C 3.869846 6.254710 5.768854 10.311392 6.779084 27 C 4.880529 7.249788 6.575022 10.562595 7.396995 28 C 6.130257 8.536177 7.923466 11.900647 8.774655 29 C 6.575740 8.987571 8.560703 12.938548 9.562237 30 C 5.867739 8.211906 7.964560 12.743823 9.100197 31 C 4.528020 6.853832 6.612103 11.496490 7.769614 32 H 6.742768 7.914516 7.011134 8.798218 7.081465 33 H 5.746388 7.658079 7.228194 11.255335 8.074480 34 H 2.474105 4.225374 3.211217 7.113474 3.810185 35 H 2.119765 4.262937 4.330783 9.802267 5.703121 36 H 3.490691 1.079139 2.203809 6.596908 2.931263 37 H 4.821522 2.743964 2.723858 4.582881 2.157280 38 H 6.860844 5.069331 4.645773 2.670528 3.401931 39 H 6.182206 5.870268 4.631732 2.672864 3.401050 40 H 3.778529 4.019634 2.684245 4.593210 2.146479 41 H 4.904322 7.156601 6.307584 9.811080 6.943513 42 H 7.639392 10.053117 9.636629 13.957836 10.632573 43 H 6.506231 8.763123 8.656880 13.628147 9.867364 44 H 3.400075 5.170451 5.022247 9.879327 6.135994 45 H 2.558894 3.943976 3.543082 8.124889 4.482554 46 H 2.770012 4.799538 4.202634 8.595128 5.103862 47 H 2.686100 4.466786 4.388907 9.434055 5.580459 48 H 3.436651 5.700044 5.408245 10.257237 6.537433 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042223 9.084526 9.045292 7.945163 6.735454 27 C 8.719955 9.630823 9.394180 8.181367 7.095173 28 C 10.100143 11.012944 10.754784 9.521493 8.457547 29 C 10.849780 11.861630 11.730246 10.552599 9.408147 30 C 10.321303 11.431566 11.461764 10.378820 9.147418 31 C 8.966297 10.098780 10.187358 9.154928 7.893488 32 H 7.840442 8.276921 8.007568 7.256959 6.763274 33 H 9.082995 10.036374 10.088931 9.190197 8.144432 34 H 5.130313 6.017360 5.859954 4.746426 3.564675 35 H 6.797635 8.066612 8.396722 7.543973 6.170914 36 H 2.929294 4.245963 5.259992 5.268311 4.272728 37 H 1.084136 2.132383 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285370 9.081971 8.713665 7.448270 6.462970 42 H 11.926896 12.928218 12.768844 11.570974 10.447653 43 H 11.040711 12.203127 12.317379 11.281473 10.017612 44 H 7.090782 8.244650 8.557860 7.787034 6.556636 45 H 5.413472 6.511757 6.812676 6.099643 4.913830 46 H 6.457816 7.445082 7.323640 6.167768 4.937641 47 H 6.776688 7.931990 8.084672 7.119815 5.807989 48 H 7.837818 8.941675 8.944247 7.835603 6.553092 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660969 5.655527 6.493270 7.263051 7.268223 33 H 3.139872 3.619067 4.026080 4.049345 3.616191 34 H 3.201535 3.614999 4.998080 5.879698 5.637722 35 H 2.758638 4.033984 4.985818 5.040569 4.088535 36 H 7.308524 8.324963 9.605877 10.026599 9.206678 37 H 8.337328 9.155032 10.520339 11.155547 10.503077 38 H 10.059615 10.651315 12.034989 12.853490 12.377042 39 H 8.172539 8.225621 9.514288 10.638457 10.605572 40 H 5.921312 6.165137 7.505894 8.506498 8.338082 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726125 3.969156 4.899085 4.952548 4.021231 45 H 3.460111 4.490117 5.708638 6.124919 5.416840 46 H 3.319204 3.651106 4.734081 5.440774 5.224093 47 H 4.011041 4.727888 5.640801 5.965559 5.414584 48 H 2.674020 3.196311 3.933214 4.245558 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516382 0.000000 33 H 3.128572 4.158445 0.000000 34 H 4.437025 4.934878 4.911523 0.000000 35 H 2.822060 7.124886 4.814838 3.506070 0.000000 36 H 7.851669 8.718852 8.589387 5.264570 5.207346 37 H 9.126960 8.298183 9.263336 5.657369 6.806084 38 H 11.029230 9.025948 10.875395 7.038986 8.934064 39 H 9.456479 7.310771 9.459470 5.028718 8.083653 40 H 7.142009 6.411411 7.557684 2.781535 5.630627 41 H 3.363022 5.300982 4.159856 3.175944 4.518454 42 H 3.383933 8.049174 4.813689 6.931869 6.047471 43 H 2.131760 8.058582 4.140107 6.556102 4.556135 44 H 2.785548 5.155753 2.705621 3.635899 2.578554 45 H 4.092614 4.583715 3.796955 2.550771 3.021602 46 H 4.245165 7.382250 6.227253 2.679901 3.059485 47 H 4.435594 8.574534 6.848997 3.916079 2.519365 48 H 3.077753 7.890651 5.746823 3.777889 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318182 0.000000 38 H 4.710384 2.458441 0.000000 39 H 6.280042 4.949500 4.293819 0.000000 40 H 4.740689 4.289743 4.949693 2.472886 0.000000 41 H 8.232530 8.831860 10.124671 7.389831 5.487337 42 H 11.088045 12.237966 13.925151 11.616246 9.525915 43 H 9.708395 11.138210 13.116520 11.561490 9.251058 44 H 6.066302 7.098799 9.049634 8.302132 6.116750 45 H 4.852506 5.510639 7.327891 6.672156 4.604490 46 H 5.807948 6.890373 8.470633 6.393361 4.055653 47 H 5.354493 6.961420 8.862475 7.537744 5.147870 48 H 6.693427 8.112293 9.930192 8.103156 5.716239 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458667 5.951119 4.496260 0.000000 45 H 4.572975 7.182444 6.060088 1.771718 0.000000 46 H 3.492035 6.395898 6.057934 4.764042 4.401442 47 H 4.896177 6.880265 5.993621 4.925794 4.822366 48 H 3.557676 5.141864 4.557519 4.424711 4.739393 46 47 48 46 H 0.000000 47 H 1.774068 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308885 0.0724172 0.0653930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5198317943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000085 0.000008 -0.000001 Rot= 1.000000 -0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1652 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2207 1159. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 -0.000000094 -0.000000734 -0.000000647 2 9 0.000000152 -0.000000090 0.000000004 3 9 0.000000657 0.000000863 0.000000441 4 8 -0.000000001 0.000000109 0.000000239 5 7 0.000000008 -0.000000553 0.000000286 6 7 -0.000000906 0.000000704 0.000000627 7 7 -0.000000151 0.000000267 0.000000713 8 7 0.000000103 -0.000000108 -0.000000109 9 7 -0.000000319 -0.000000055 0.000000120 10 6 -0.000000455 0.000000266 0.000000512 11 6 -0.000000533 0.000000761 0.000000977 12 6 -0.000000146 -0.000000045 0.000000147 13 6 0.000000125 0.000000078 -0.000000159 14 6 0.000000218 0.000000014 -0.000000289 15 6 0.000000620 -0.000000081 -0.000000392 16 6 0.000000193 -0.000000367 -0.000000351 17 6 -0.000000213 -0.000000740 -0.000000420 18 6 -0.000000138 -0.000000363 -0.000000477 19 6 -0.000000379 -0.000000345 0.000000040 20 6 -0.000000167 -0.000000429 -0.000000174 21 6 -0.000000395 -0.000000501 -0.000000368 22 6 -0.000000306 -0.000000470 -0.000000187 23 6 -0.000000318 -0.000000158 -0.000000124 24 6 -0.000000055 -0.000000150 0.000000080 25 6 -0.000000274 -0.000000091 -0.000000077 26 6 0.000000145 0.000000254 0.000000026 27 6 0.000000339 0.000000490 0.000000208 28 6 0.000000621 0.000000564 0.000000150 29 6 0.000000578 0.000000553 0.000000264 30 6 0.000000352 0.000000296 0.000000055 31 6 0.000000222 0.000000073 0.000000081 32 1 -0.000000599 0.000000441 0.000000872 33 1 -0.000000365 0.000000271 0.000000355 34 1 0.000000069 0.000000135 0.000000076 35 1 0.000000175 -0.000000165 -0.000000425 36 1 -0.000000286 -0.000000796 -0.000000596 37 1 -0.000000510 -0.000000625 -0.000000434 38 1 -0.000000540 -0.000000575 -0.000000246 39 1 -0.000000016 0.000000103 0.000000113 40 1 0.000000067 0.000000002 -0.000000113 41 1 0.000000425 0.000000523 0.000000212 42 1 0.000000645 0.000000663 0.000000217 43 1 0.000000367 0.000000239 -0.000000013 44 1 -0.000000278 -0.000000030 -0.000000054 45 1 -0.000000305 -0.000000201 0.000000061 46 1 0.000000534 0.000000079 -0.000000323 47 1 0.000000514 -0.000000202 -0.000000572 48 1 0.000000620 0.000000127 -0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000977 RMS 0.000000387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000098 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 133 DE= 2.41D-11 DEPred=-4.43D-11 R=-5.44D-01 Trust test=-5.44D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.94169238D-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: 0.44656 0.55344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 -0.00000 0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 0.00000 -0.00000 2.78499 R32 2.71118 0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10700 -0.00000 -0.00000 0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 0.00000 -0.00000 1.96173 A9 2.00845 0.00000 -0.00000 0.00000 -0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 0.00000 -0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 0.00000 2.14561 A14 2.20805 0.00000 0.00000 -0.00000 0.00000 2.20805 A15 1.96770 0.00000 -0.00000 0.00000 -0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 0.00000 1.90274 A17 1.85277 -0.00000 -0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 -0.00000 0.00000 -0.00000 0.00000 1.92414 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 -0.00000 0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 0.00000 0.00000 -0.00000 0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A26 1.92729 0.00000 -0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 -0.00000 0.00000 0.00000 1.94565 A28 1.93363 -0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 -0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 -0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 0.00000 -0.00000 1.93297 A36 1.89728 0.00000 0.00000 -0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 -0.00000 0.00000 1.89405 A38 1.88901 0.00000 -0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 -0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 0.00000 -0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 -0.00000 0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 -0.00000 0.00000 2.11136 A44 2.24314 0.00000 -0.00000 0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 -0.00000 0.00000 1.99026 A46 2.08586 -0.00000 0.00000 -0.00000 0.00000 2.08586 A47 2.20697 -0.00000 -0.00000 0.00000 -0.00000 2.20697 A48 2.11367 0.00000 -0.00000 0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 -0.00000 0.00000 2.07584 A51 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 -0.00000 0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 -0.00000 0.00000 2.07811 A54 2.09074 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 0.000120 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.713263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972942 7.928225 6.664845 2 9 0 -2.016160 10.804511 2.820267 3 9 0 2.344733 9.414224 -0.075979 4 8 0 1.087825 8.427471 4.442854 5 7 0 1.127866 11.183926 5.098866 6 7 0 2.113238 10.903758 5.981223 7 7 0 2.743707 12.571483 4.596183 8 7 0 -0.486053 7.382804 6.488529 9 7 0 3.760033 4.253293 12.002146 10 6 0 3.054932 11.759030 5.639444 11 6 0 1.526707 12.177247 4.283530 12 6 0 -0.105710 10.428697 5.104395 13 6 0 -0.056824 9.192878 4.166630 14 6 0 -1.345885 8.330527 4.365786 15 6 0 -1.351017 7.105472 3.440803 16 6 0 -1.469450 7.876128 5.796976 17 6 0 -2.189794 7.236980 8.030581 18 6 0 -0.870082 7.019984 7.764931 19 6 0 2.981396 4.724888 11.288175 20 6 0 0.124259 6.439272 8.684716 21 6 0 -0.111596 6.383507 10.062087 22 6 0 0.818867 5.820896 10.917629 23 6 0 2.013439 5.307979 10.404198 24 6 0 2.264008 5.367347 9.031247 25 6 0 1.324900 5.929141 8.183009 26 6 0 0.055933 9.654894 2.717218 27 6 0 1.166445 9.314375 1.949501 28 6 0 1.262914 9.758373 0.642231 29 6 0 0.289382 10.541624 0.048759 30 6 0 -0.823597 10.889365 0.803615 31 6 0 -0.916902 10.443656 2.108417 32 1 0 3.998575 11.804299 6.164297 33 1 0 0.904299 12.576080 3.495500 34 1 0 0.953506 8.014722 5.316071 35 1 0 -2.208346 8.957935 4.130502 36 1 0 -2.739658 7.013087 8.931726 37 1 0 -1.023524 6.799245 10.475488 38 1 0 0.630517 5.783470 11.984225 39 1 0 3.191743 4.971211 8.635011 40 1 0 1.514482 5.971106 7.117721 41 1 0 1.950170 8.707153 2.381136 42 1 0 0.405459 10.868365 -0.977355 43 1 0 -1.620078 11.499975 0.395485 44 1 0 -0.926496 11.086843 4.818666 45 1 0 -0.258425 10.105054 6.133488 46 1 0 -0.459438 6.501164 3.614702 47 1 0 -2.233426 6.489523 3.626999 48 1 0 -1.363289 7.411821 2.393490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895839 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655784 4.232946 4.793051 0.000000 5 N 5.465209 3.901394 5.602823 2.833725 0.000000 6 N 5.932147 5.201290 6.241954 3.090315 1.352037 7 N 7.649790 5.378885 5.653014 4.465231 2.188366 8 N 2.552095 5.244565 7.431876 2.784459 4.357112 9 N 9.344777 12.672402 13.210578 9.039212 10.130017 10 C 7.215385 5.880037 6.218404 4.049768 2.082438 11 C 6.631115 4.071541 5.225780 3.778732 1.345561 12 C 4.111981 3.001383 5.819802 2.422203 1.446413 13 C 4.042792 2.872117 4.880184 1.404411 2.497364 14 C 2.845142 2.993075 5.875741 2.436860 3.846912 15 C 3.701623 3.809249 5.599702 2.949533 5.052507 16 C 1.736779 4.211308 7.169750 2.945723 4.263207 17 C 1.719411 6.317025 9.540368 5.003184 5.931290 18 C 2.541085 6.331338 8.806093 4.104950 5.332739 19 C 8.190891 11.560400 12.310126 8.009567 9.135769 20 C 3.986165 7.617642 9.514757 4.782760 6.031358 21 C 4.702628 8.695781 10.862742 6.098540 7.015258 22 C 6.074934 9.921748 11.666177 6.984933 7.919316 23 C 6.761098 10.196349 11.260777 6.791584 7.966023 24 C 6.291550 9.298326 9.966207 5.639248 7.112455 25 C 4.977209 7.980659 9.022014 4.504067 6.096188 26 C 5.266804 2.371879 3.619182 2.355671 3.026421 27 C 6.425761 3.620458 2.345400 2.647562 3.662678 28 C 7.587081 4.073153 1.343353 4.030718 4.681029 29 C 7.825932 3.614677 2.347564 4.941176 5.159379 30 C 6.909562 2.344417 3.603893 4.791504 4.726961 31 C 5.596046 1.358424 4.058273 3.678795 3.697549 32 H 7.992280 6.954074 6.883944 4.778995 3.124255 33 H 6.832299 3.481878 4.982735 4.259356 2.135149 34 H 4.152550 4.778167 5.741804 0.975147 3.181419 35 H 2.840388 2.272333 6.215562 3.353163 4.125903 36 H 2.455738 7.228297 10.618626 6.066307 6.858895 37 H 4.426718 8.696545 11.380541 6.595574 7.263743 38 H 6.773529 10.779327 12.710996 8.004509 8.764727 39 H 7.115394 9.744789 9.815250 5.826353 7.440547 40 H 4.916542 7.368538 8.018334 3.656594 5.603457 41 H 6.572208 4.508162 2.587091 2.252229 3.767843 42 H 8.857834 4.504469 2.586076 5.983498 6.127146 43 H 7.341152 2.553452 4.504704 5.757969 5.456453 44 H 4.192039 2.293616 6.120142 3.357229 2.075655 45 H 3.519876 3.815273 6.768393 2.735858 2.038678 46 H 4.202092 4.644707 5.474524 2.605862 5.162415 47 H 3.441694 4.395127 6.574607 3.930900 5.958363 48 H 4.593706 3.481197 4.884395 3.352521 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405768 6.398024 0.000000 9 N 9.120973 11.183626 7.630403 0.000000 10 C 1.317228 1.358430 5.693055 9.864950 0.000000 11 C 2.201806 1.316914 5.648000 11.285115 2.085396 12 C 2.432743 3.601248 3.367187 10.032873 3.470694 13 C 3.305908 4.409361 2.975201 10.018144 4.293872 14 C 4.603986 5.896062 2.478614 10.050285 5.722239 15 C 5.734264 6.926684 3.180206 10.370841 6.775103 16 C 4.694267 6.421756 1.299494 8.886876 5.964208 17 C 6.013420 8.036880 2.302590 7.750881 7.326228 18 C 5.212055 7.342995 1.381418 6.859047 6.510145 19 C 8.191208 10.315440 6.490325 1.156906 9.021792 20 C 5.585387 7.821868 2.466975 5.385415 6.794288 21 C 6.483519 8.736127 3.729494 4.826090 7.647413 22 C 7.202708 9.446487 4.874351 3.504856 8.253525 23 C 7.133402 9.328709 5.087712 2.591600 8.087252 24 C 6.322755 8.473457 4.253271 3.507912 7.278977 25 C 5.496922 7.681083 2.874708 4.829508 6.591687 26 C 4.055353 4.388750 4.436094 11.362549 4.686233 27 C 4.435914 4.483463 5.202355 11.549759 4.812317 28 C 5.526282 5.073468 6.548391 12.868146 5.673278 29 C 6.217051 5.551856 7.214575 13.945321 6.355006 30 C 5.952548 5.471632 6.687911 13.800514 6.259756 31 C 4.938833 4.910875 5.360955 12.572995 5.474836 32 H 2.097375 2.149941 6.306079 9.547516 1.080732 33 H 3.230636 2.143582 6.153164 12.238751 3.144724 34 H 3.183384 4.948447 1.961202 8.168754 4.305856 35 H 5.087975 6.147960 3.317774 10.941571 6.150214 36 H 6.884286 8.930844 3.344343 7.699994 8.181709 37 H 6.847243 9.059635 4.065127 5.629829 8.038694 38 H 8.028191 10.253090 5.831575 3.483624 9.046621 39 H 6.587935 8.618411 4.893808 3.489406 7.420690 40 H 5.097175 7.171759 2.528025 5.643668 6.169145 41 H 4.220461 4.524288 4.955781 10.755292 4.599024 42 H 7.165163 6.279517 8.287542 14.949240 7.182967 43 H 6.744893 6.151147 7.440585 14.702876 7.030073 44 H 3.259608 3.965355 4.086850 10.966465 4.120349 45 H 2.507169 4.178441 2.754726 9.210443 3.736047 46 H 5.621558 6.933413 3.006140 9.654329 6.640446 47 H 6.627317 7.918422 3.469815 10.538755 7.732035 48 H 6.095219 6.952797 4.188047 11.338033 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380487 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891892 3.919458 2.561060 1.535051 0.000000 16 C 5.455923 2.975746 2.527324 1.506669 2.481832 17 C 7.229039 4.805521 4.827547 3.916472 4.667644 18 C 6.667991 4.391132 4.281428 3.673976 4.351631 19 C 10.330480 8.961183 8.939246 8.924431 9.274602 20 C 7.366250 5.365360 5.294170 4.938757 5.488067 21 C 8.345249 6.398618 6.530848 6.145096 6.774866 22 C 9.214961 7.475317 7.596913 7.342414 7.890593 23 C 9.213377 7.668145 7.634506 7.542100 7.939736 24 C 8.334216 6.830299 6.609496 6.601385 6.880592 25 C 7.367868 5.636533 5.356532 5.241272 5.570709 26 C 3.313422 2.514659 1.525440 2.537089 3.000440 27 C 3.711268 3.579587 2.535115 3.621904 3.666177 28 C 4.379451 4.715227 3.805638 4.765442 4.658597 29 C 4.705265 5.072308 4.346934 5.118571 5.099413 30 C 4.392309 4.384550 3.843940 4.416955 4.642282 31 C 3.702388 3.103892 2.557425 3.121707 3.620385 32 H 3.128339 4.456548 5.220771 6.623064 7.623289 33 H 1.080487 2.867040 3.580535 4.883180 5.917517 34 H 4.326812 2.644620 1.931329 2.507982 3.107120 35 H 4.933356 2.744574 2.164613 1.092171 2.154604 36 H 8.153290 5.766501 5.886868 4.952379 5.664547 37 H 8.588767 6.547056 6.816574 6.306917 7.048959 38 H 10.049091 8.333800 8.556359 8.272501 8.869286 39 H 8.581066 7.288525 6.952848 7.078232 7.222987 40 H 6.822680 5.152535 4.643033 4.617544 4.797666 41 H 3.979946 3.821844 2.729824 3.865832 3.819177 42 H 5.535998 6.119009 5.429691 6.169034 6.063390 43 H 5.047558 5.061105 4.689136 5.087619 5.353318 44 H 2.737436 1.090178 2.183709 2.824582 4.234388 45 H 3.301972 1.089541 2.177438 2.730620 4.176339 46 H 6.050621 4.215426 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173207 1.092111 48 H 5.885033 4.246416 2.832498 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739097 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718354 3.028918 2.501466 3.717648 1.398531 22 C 5.973396 4.403678 3.772250 2.452564 2.418837 23 C 6.320791 5.198295 4.267479 1.434696 2.793822 24 C 5.540144 4.932870 3.762616 2.453798 2.418188 25 C 4.158401 3.753232 2.486498 3.719713 1.397671 26 C 3.869846 6.254712 5.768852 10.311382 6.779079 27 C 4.880528 7.249789 6.575020 10.562589 7.396992 28 C 6.130257 8.536178 7.923465 11.900642 8.774653 29 C 6.575740 8.987573 8.560702 12.938541 9.562233 30 C 5.867740 8.211908 7.964558 12.743812 9.100192 31 C 4.528021 6.853835 6.612101 11.496478 7.769608 32 H 6.742755 7.914501 7.011099 8.798116 7.081408 33 H 5.746392 7.658091 7.228186 11.255281 8.074456 34 H 2.474105 4.225374 3.211214 7.113465 3.810179 35 H 2.119766 4.262938 4.330782 9.802265 5.703119 36 H 3.490691 1.079139 2.203809 6.596905 2.931261 37 H 4.821515 2.743970 2.723856 4.582882 2.157279 38 H 6.860840 5.069334 4.645773 2.670527 3.401931 39 H 6.182209 5.870263 4.631731 2.672864 3.401050 40 H 3.778535 4.019628 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811076 6.943511 42 H 7.639392 10.053119 9.636628 13.957829 10.632570 43 H 6.506232 8.763127 8.656878 13.628135 9.867359 44 H 3.400086 5.170471 5.022251 9.879304 6.135988 45 H 2.558893 3.943982 3.543076 8.124865 4.482540 46 H 2.770012 4.799536 4.202642 8.595155 5.103878 47 H 2.686100 4.466781 4.388915 9.434083 5.580475 48 H 3.436651 5.700042 5.408250 10.257257 6.537444 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042210 9.084511 9.045283 7.945163 6.735457 27 C 8.719945 9.630812 9.394174 8.181369 7.095177 28 C 10.100133 11.012934 10.754780 9.521496 8.457552 29 C 10.849768 11.861618 11.730240 10.552601 9.408152 30 C 10.321289 11.431550 11.461755 10.378820 9.147421 31 C 8.966282 10.098764 10.187348 9.154927 7.893490 32 H 7.840360 8.276824 8.007477 7.256891 6.763224 33 H 9.082955 10.036325 10.088885 9.190165 8.144412 34 H 5.130300 6.017347 5.859945 4.746425 3.564676 35 H 6.797628 8.066605 8.396720 7.543976 6.170918 36 H 2.929300 4.245966 5.259989 5.268304 4.272721 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285362 9.081962 8.713662 7.448273 6.462974 42 H 11.926885 12.928205 12.768838 11.570977 10.447658 43 H 11.040696 12.203111 12.317369 11.281473 10.017615 44 H 7.090762 8.244626 8.557842 7.787027 6.556636 45 H 5.413443 6.511726 6.812654 6.099634 4.913827 46 H 6.457834 7.445104 7.323665 6.167792 4.937661 47 H 6.776708 7.932014 8.084697 7.119838 5.808006 48 H 7.837828 8.941689 8.944265 7.835622 6.553108 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660981 5.655545 6.493294 7.263075 7.268243 33 H 3.139868 3.619054 4.026067 4.049341 3.616197 34 H 3.201536 3.615001 4.998082 5.879699 5.637723 35 H 2.758638 4.033984 4.985818 5.040570 4.088536 36 H 7.308528 8.324964 9.605878 10.026602 9.206682 37 H 8.337308 9.155015 10.520323 11.155528 10.503056 38 H 10.059597 10.651300 12.034974 12.853472 12.377021 39 H 8.172544 8.225628 9.514297 10.638465 10.605577 40 H 5.921324 6.165150 7.505907 8.506511 8.338094 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899077 4.952538 4.021221 45 H 3.460110 4.490119 5.708639 6.124917 5.416835 46 H 3.319201 3.651102 4.734077 5.440772 5.224091 47 H 4.011040 4.727886 5.640799 5.965558 5.414584 48 H 2.674018 3.196309 3.933212 4.245557 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516397 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934857 4.911505 0.000000 35 H 2.822060 7.124884 4.814848 3.506071 0.000000 36 H 7.851674 8.718838 8.589404 5.264570 5.207348 37 H 9.126938 8.298097 9.263291 5.657352 6.806070 38 H 11.029208 9.025838 10.875337 7.038970 8.934054 39 H 9.456483 7.310711 9.459441 5.028721 8.083659 40 H 7.142021 6.411386 7.557678 2.781547 5.630637 41 H 3.363022 5.300998 4.159838 3.175947 4.518454 42 H 3.383933 8.049201 4.813684 6.931871 6.047472 43 H 2.131760 8.058602 4.140118 6.556103 4.556137 44 H 2.785540 5.155753 2.705625 3.635897 2.578558 45 H 4.092608 4.583713 3.796956 2.550771 3.021593 46 H 4.245163 7.382245 6.227246 2.679911 3.059485 47 H 4.435594 8.574529 6.848999 3.916086 2.519365 48 H 3.077751 7.890655 5.746822 3.777898 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318199 0.000000 38 H 4.710391 2.458442 0.000000 39 H 6.280033 4.949500 4.293819 0.000000 40 H 4.740679 4.289743 4.949693 2.472886 0.000000 41 H 8.232531 8.831846 10.124659 7.389839 5.487350 42 H 11.088048 12.237947 13.925134 11.616255 9.525929 43 H 9.708400 11.138187 13.116497 11.561495 9.251071 44 H 6.066326 7.098771 9.049602 8.302129 6.116763 45 H 4.852516 5.510601 7.327853 6.672153 4.604502 46 H 5.807943 6.890387 8.470655 6.393386 4.055670 47 H 5.354486 6.961436 8.862500 7.537766 5.147884 48 H 6.693423 8.112299 9.930206 8.103177 5.716256 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951108 4.496250 0.000000 45 H 4.572981 7.182441 6.060081 1.771719 0.000000 46 H 3.492031 6.395895 6.057933 4.764045 4.401444 47 H 4.896175 6.880264 5.993622 4.925798 4.822362 48 H 3.557674 5.141864 4.557518 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5206125299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000046 -0.000006 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000057 -0.000000534 -0.000000561 2 9 0.000000062 -0.000000090 -0.000000105 3 9 0.000000685 0.000000859 0.000000424 4 8 0.000000051 0.000000230 0.000000118 5 7 -0.000000170 0.000000237 0.000000485 6 7 -0.000000460 0.000000039 0.000000235 7 7 -0.000000604 0.000000680 0.000000774 8 7 -0.000000004 -0.000000328 -0.000000202 9 7 -0.000000314 -0.000000265 0.000000163 10 6 -0.000000553 0.000000258 0.000000895 11 6 -0.000000320 0.000000167 0.000000411 12 6 -0.000000285 0.000000059 0.000000245 13 6 0.000000267 0.000000082 -0.000000067 14 6 0.000000128 -0.000000199 -0.000000296 15 6 0.000000612 -0.000000045 -0.000000426 16 6 0.000000089 -0.000000266 -0.000000314 17 6 -0.000000210 -0.000000607 -0.000000432 18 6 -0.000000100 -0.000000368 -0.000000451 19 6 -0.000000615 0.000000028 -0.000000237 20 6 -0.000000152 -0.000000370 -0.000000221 21 6 -0.000000374 -0.000000531 -0.000000261 22 6 -0.000000269 -0.000000607 -0.000000247 23 6 -0.000000231 -0.000000297 -0.000000018 24 6 -0.000000056 -0.000000084 0.000000213 25 6 -0.000000085 -0.000000090 -0.000000087 26 6 0.000000232 0.000000256 0.000000067 27 6 0.000000360 0.000000523 0.000000233 28 6 0.000000622 0.000000583 0.000000211 29 6 0.000000506 0.000000532 0.000000237 30 6 0.000000335 0.000000285 0.000000049 31 6 0.000000309 0.000000101 0.000000029 32 1 -0.000000548 0.000000471 0.000000895 33 1 -0.000000276 0.000000230 0.000000510 34 1 0.000000082 0.000000109 0.000000046 35 1 0.000000158 -0.000000236 -0.000000362 36 1 -0.000000306 -0.000000784 -0.000000589 37 1 -0.000000545 -0.000000705 -0.000000412 38 1 -0.000000616 -0.000000647 -0.000000289 39 1 -0.000000018 0.000000148 0.000000093 40 1 0.000000110 0.000000063 -0.000000077 41 1 0.000000443 0.000000548 0.000000249 42 1 0.000000637 0.000000641 0.000000224 43 1 0.000000345 0.000000204 -0.000000019 44 1 -0.000000252 -0.000000119 0.000000053 45 1 -0.000000309 -0.000000134 0.000000058 46 1 0.000000535 0.000000080 -0.000000325 47 1 0.000000542 -0.000000190 -0.000000581 48 1 0.000000619 0.000000082 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000895 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000068 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 134 DE= -3.59D-11 DEPred=-4.71D-11 R= 7.62D-01 Trust test= 7.62D-01 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-8.23562109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60957 0.39043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28204 -0.00000 -0.00000 0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.392913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972938 7.928239 6.664851 2 9 0 -2.016160 10.804509 2.820265 3 9 0 2.344734 9.414219 -0.075978 4 8 0 1.087828 8.427474 4.442855 5 7 0 1.127866 11.183931 5.098862 6 7 0 2.113242 10.903765 5.981213 7 7 0 2.743699 12.571495 4.596175 8 7 0 -0.486052 7.382805 6.488532 9 7 0 3.760025 4.253273 12.002143 10 6 0 3.054931 11.759041 5.639432 11 6 0 1.526700 12.177255 4.283525 12 6 0 -0.105708 10.428699 5.104394 13 6 0 -0.056822 9.192880 4.166631 14 6 0 -1.345883 8.330529 4.365788 15 6 0 -1.351014 7.105471 3.440808 16 6 0 -1.469448 7.876132 5.796979 17 6 0 -2.189791 7.236992 8.030586 18 6 0 -0.870080 7.019988 7.764934 19 6 0 2.981390 4.724873 11.288173 20 6 0 0.124259 6.439273 8.684718 21 6 0 -0.111601 6.383495 10.062089 22 6 0 0.818860 5.820878 10.917629 23 6 0 2.013435 5.307969 10.404198 24 6 0 2.264009 5.367351 9.031249 25 6 0 1.324903 5.929149 8.183011 26 6 0 0.055935 9.654894 2.717219 27 6 0 1.166447 9.314374 1.949502 28 6 0 1.262915 9.758369 0.642231 29 6 0 0.289382 10.541617 0.048757 30 6 0 -0.823597 10.889359 0.803613 31 6 0 -0.916902 10.443653 2.108415 32 1 0 3.998576 11.804312 6.164282 33 1 0 0.904287 12.576088 3.495499 34 1 0 0.953508 8.014724 5.316072 35 1 0 -2.208344 8.957935 4.130503 36 1 0 -2.739654 7.013104 8.931733 37 1 0 -1.023532 6.799226 10.475490 38 1 0 0.630506 5.783443 11.984224 39 1 0 3.191748 4.971220 8.635012 40 1 0 1.514489 5.971124 7.117725 41 1 0 1.950172 8.707154 2.381138 42 1 0 0.405458 10.868356 -0.977357 43 1 0 -1.620078 11.499967 0.395481 44 1 0 -0.926497 11.086844 4.818666 45 1 0 -0.258420 10.105057 6.133488 46 1 0 -0.459435 6.501165 3.614709 47 1 0 -2.233422 6.489522 3.627005 48 1 0 -1.363286 7.411817 2.393494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895835 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655783 4.232946 4.793051 0.000000 5 N 5.465203 3.901392 5.602822 2.833727 0.000000 6 N 5.932145 5.201289 6.241947 3.090314 1.352037 7 N 7.649784 5.378880 5.653015 4.465236 2.188366 8 N 2.552095 5.244566 7.431876 2.784461 4.357118 9 N 9.344777 12.672407 13.210580 9.039216 10.130033 10 C 7.215382 5.880034 6.218399 4.049770 2.082438 11 C 6.631108 4.071537 5.225784 3.778737 1.345561 12 C 4.111975 3.001384 5.819802 2.422202 1.446413 13 C 4.042790 2.872117 4.880184 1.404411 2.497364 14 C 2.845142 2.993074 5.875741 2.436860 3.846913 15 C 3.701626 3.809249 5.599702 2.949532 5.052507 16 C 1.736779 4.211307 7.169750 2.945723 4.263208 17 C 1.719411 6.317023 9.540368 5.003184 5.931289 18 C 2.541085 6.331339 8.806093 4.104952 5.332743 19 C 8.190891 11.560405 12.310127 8.009570 9.135785 20 C 3.986165 7.617644 9.514758 4.782762 6.031366 21 C 4.702628 8.695788 10.862747 6.098546 7.015275 22 C 6.074934 9.921755 11.666181 6.984939 7.919335 23 C 6.761098 10.196353 11.260778 6.791587 7.966037 24 C 6.291550 9.298326 9.966205 5.639247 7.112461 25 C 4.977209 7.980657 9.022011 4.504065 6.096190 26 C 5.266803 2.371879 3.619182 2.355671 3.026420 27 C 6.425760 3.620458 2.345400 2.647562 3.662677 28 C 7.587080 4.073153 1.343353 4.030718 4.681028 29 C 7.825930 3.614677 2.347564 4.941176 5.159378 30 C 6.909559 2.344417 3.603893 4.791504 4.726959 31 C 5.596043 1.358424 4.058273 3.678795 3.697547 32 H 7.992279 6.954071 6.883936 4.778996 3.124255 33 H 6.832289 3.481874 4.982745 4.259363 2.135149 34 H 4.152549 4.778167 5.741803 0.975147 3.181423 35 H 2.840387 2.272332 6.215561 3.353163 4.125903 36 H 2.455737 7.228294 10.618626 6.066307 6.858893 37 H 4.426717 8.696555 11.380549 6.595583 7.263765 38 H 6.773528 10.779336 12.711002 8.004516 8.764750 39 H 7.115395 9.744786 9.815245 5.826350 7.440548 40 H 4.916543 7.368532 8.018327 3.656586 5.603450 41 H 6.572208 4.508162 2.587091 2.252229 3.767843 42 H 8.857833 4.504469 2.586076 5.983497 6.127144 43 H 7.341149 2.553452 4.504704 5.757969 5.456452 44 H 4.192028 2.293618 6.120145 3.357229 2.075655 45 H 3.519871 3.815275 6.768392 2.735856 2.038678 46 H 4.202096 4.644708 5.474525 2.605862 5.162416 47 H 3.441699 4.395127 6.574607 3.930899 5.958364 48 H 4.593709 3.481198 4.884396 3.352521 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405776 6.398033 0.000000 9 N 9.120994 11.183653 7.630403 0.000000 10 C 1.317228 1.358431 5.693064 9.864978 0.000000 11 C 2.201806 1.316914 5.648006 11.285136 2.085397 12 C 2.432743 3.601248 3.367191 10.032882 3.470694 13 C 3.305906 4.409362 2.975203 10.018148 4.293872 14 C 4.603986 5.896063 2.478614 10.050284 5.722240 15 C 5.734263 6.926686 3.180203 10.370835 6.775103 16 C 4.694270 6.421758 1.299494 8.886876 5.964211 17 C 6.013422 8.036880 2.302590 7.750881 7.326231 18 C 5.212063 7.343001 1.381418 6.859047 6.510153 19 C 8.191228 10.315465 6.490325 1.156906 9.021818 20 C 5.585400 7.821880 2.466975 5.385415 6.794302 21 C 6.483542 8.736149 3.729496 4.826090 7.647438 22 C 7.202733 9.446514 4.874352 3.504855 8.253554 23 C 7.133420 9.328731 5.087712 2.591600 8.087276 24 C 6.322763 8.473469 4.253270 3.507912 7.278989 25 C 5.496926 7.681090 2.874706 4.829508 6.591694 26 C 4.055349 4.388749 4.436095 11.362553 4.686230 27 C 4.435908 4.483464 5.202356 11.549761 4.812313 28 C 5.526275 5.073468 6.548391 12.868148 5.673273 29 C 6.217045 5.551854 7.214575 13.945324 6.355001 30 C 5.952544 5.471628 6.687912 13.800518 6.259751 31 C 4.938830 4.910872 5.360956 12.572999 5.474832 32 H 2.097375 2.149941 6.306089 9.547550 1.080732 33 H 3.230636 2.143582 6.153169 12.238770 3.144724 34 H 3.183387 4.948454 1.961203 8.168757 4.305862 35 H 5.087975 6.147959 3.317774 10.941572 6.150214 36 H 6.884287 8.930842 3.344343 7.699995 8.181710 37 H 6.847271 9.059662 4.065130 5.629828 8.038724 38 H 8.028222 10.253122 5.831577 3.483624 9.046656 39 H 6.587937 8.618419 4.893806 3.489406 7.420696 40 H 5.097168 7.171756 2.528022 5.643667 6.169141 41 H 4.220454 4.524291 4.955782 10.755294 4.599021 42 H 7.165157 6.279515 8.287542 14.949243 7.182961 43 H 6.744890 6.151143 7.440585 14.702880 7.030068 44 H 3.259608 3.965354 4.086850 10.966472 4.120349 45 H 2.507170 4.178441 2.754729 9.210450 3.736048 46 H 5.621557 6.933416 3.006136 9.654321 6.640447 47 H 6.627317 7.918423 3.469811 10.538745 7.732036 48 H 6.095217 6.952798 4.188044 11.338026 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380488 1.552108 0.000000 14 C 4.801646 2.546741 1.563646 0.000000 15 C 5.891893 3.919458 2.561060 1.535051 0.000000 16 C 5.455923 2.975745 2.527324 1.506669 2.481831 17 C 7.229036 4.805517 4.827546 3.916471 4.667645 18 C 6.667995 4.391133 4.281429 3.673976 4.351629 19 C 10.330499 8.961191 8.939249 8.924430 9.274595 20 C 7.366260 5.365364 5.294172 4.938757 5.488064 21 C 8.345267 6.398629 6.530855 6.145098 6.774862 22 C 9.214982 7.475329 7.596919 7.342416 7.890588 23 C 9.213394 7.668152 7.634509 7.542100 7.939731 24 C 8.334225 6.830300 6.609496 6.601383 6.880587 25 C 7.367872 5.636531 5.356530 5.241270 5.570706 26 C 3.313423 2.514659 1.525440 2.537089 3.000441 27 C 3.711271 3.579587 2.535115 3.621904 3.666177 28 C 4.379454 4.715228 3.805638 4.765442 4.658598 29 C 4.705266 5.072308 4.346934 5.118571 5.099413 30 C 4.392307 4.384551 3.843940 4.416955 4.642281 31 C 3.702387 3.103892 2.557425 3.121707 3.620385 32 H 3.128339 4.456548 5.220770 6.623065 7.623289 33 H 1.080487 2.867039 3.580538 4.883180 5.917519 34 H 4.326819 2.644621 1.931329 2.507981 3.107118 35 H 4.933355 2.744574 2.164613 1.092171 2.154604 36 H 8.153285 5.766497 5.886867 4.952378 5.664548 37 H 8.588790 6.547072 6.816583 6.306921 7.048956 38 H 10.049117 8.333815 8.556368 8.272503 8.869280 39 H 8.581070 7.288523 6.952844 7.078228 7.222982 40 H 6.822676 5.152526 4.643025 4.617540 4.797663 41 H 3.979951 3.821843 2.729824 3.865833 3.819178 42 H 5.535999 6.119010 5.429691 6.169033 6.063389 43 H 5.047556 5.061106 4.689136 5.087619 5.353317 44 H 2.737434 1.090178 2.183709 2.824581 4.234388 45 H 3.301972 1.089541 2.177438 2.730620 4.176339 46 H 6.050624 4.215426 2.777057 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885034 4.246417 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432364 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718355 3.028916 2.501466 3.717648 1.398531 22 C 5.973397 4.403677 3.772250 2.452564 2.418837 23 C 6.320791 5.198295 4.267480 1.434696 2.793822 24 C 5.540143 4.932872 3.762616 2.453797 2.418188 25 C 4.158400 3.753234 2.486498 3.719712 1.397671 26 C 3.869846 6.254711 5.768853 10.311385 6.779081 27 C 4.880528 7.249789 6.575021 10.562591 7.396993 28 C 6.130257 8.536177 7.923465 11.900644 8.774653 29 C 6.575740 8.987572 8.560702 12.938543 9.562234 30 C 5.867739 8.211907 7.964558 12.743815 9.100193 31 C 4.528021 6.853834 6.612101 11.496481 7.769610 32 H 6.742758 7.914505 7.011109 8.798147 7.081425 33 H 5.746392 7.658087 7.228188 11.255297 8.074463 34 H 2.474105 4.225374 3.211215 7.113468 3.810181 35 H 2.119766 4.262938 4.330783 9.802265 5.703120 36 H 3.490691 1.079139 2.203809 6.596906 2.931262 37 H 4.821518 2.743967 2.723857 4.582881 2.157279 38 H 6.860842 5.069332 4.645773 2.670527 3.401931 39 H 6.182208 5.870265 4.631731 2.672864 3.401049 40 H 3.778532 4.019631 2.684244 4.593210 2.146479 41 H 4.904321 7.156601 6.307583 9.811077 6.943512 42 H 7.639392 10.053118 9.636628 13.957831 10.632571 43 H 6.506231 8.763125 8.656878 13.628138 9.867360 44 H 3.400082 5.170464 5.022250 9.879311 6.135989 45 H 2.558893 3.943980 3.543077 8.124872 4.482544 46 H 2.770012 4.799536 4.202639 8.595147 5.103873 47 H 2.686100 4.466782 4.388913 9.434074 5.580470 48 H 3.436651 5.700042 5.408248 10.257251 6.537441 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781852 2.419209 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042216 9.084517 9.045286 7.945162 6.735454 27 C 8.719950 9.630817 9.394176 8.181368 7.095174 28 C 10.100138 11.012939 10.754782 9.521494 8.457549 29 C 10.849773 11.861623 11.730242 10.552599 9.408149 30 C 10.321295 11.431556 11.461758 10.378819 9.147418 31 C 8.966288 10.098770 10.187351 9.154926 7.893488 32 H 7.840389 8.276858 8.007505 7.256906 6.763234 33 H 9.082970 10.036343 10.088899 9.190172 8.144415 34 H 5.130306 6.017352 5.859948 4.746424 3.564674 35 H 6.797631 8.066608 8.396720 7.543974 6.170916 36 H 2.929297 4.245964 5.259990 5.268307 4.272724 37 H 1.084137 2.132383 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285366 9.081967 8.713664 7.448271 6.462972 42 H 11.926890 12.928211 12.768840 11.570975 10.447655 43 H 11.040702 12.203117 12.317372 11.281472 10.017612 44 H 7.090770 8.244635 8.557847 7.787027 6.556633 45 H 5.413454 6.511738 6.812660 6.099634 4.913824 46 H 6.457828 7.445097 7.323657 6.167786 4.937657 47 H 6.776700 7.932005 8.084689 7.119832 5.808003 48 H 7.837825 8.941684 8.944260 7.835617 6.553104 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660977 5.655539 6.493287 7.263069 7.268237 33 H 3.139873 3.619063 4.026076 4.049347 3.616198 34 H 3.201536 3.615000 4.998082 5.879699 5.637723 35 H 2.758638 4.033984 4.985818 5.040569 4.088535 36 H 7.308526 8.324963 9.605877 10.026601 9.206680 37 H 8.337318 9.155023 10.520331 11.155537 10.503065 38 H 10.059605 10.651307 12.034982 12.853480 12.377029 39 H 8.172540 8.225624 9.514292 10.638460 10.605573 40 H 5.921317 6.165143 7.505900 8.506504 8.338087 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726121 3.969152 4.899080 4.952542 4.021224 45 H 3.460110 4.490118 5.708639 6.124918 5.416837 46 H 3.319202 3.651103 4.734078 5.440772 5.224091 47 H 4.011040 4.727887 5.640799 5.965558 5.414583 48 H 2.674019 3.196310 3.933212 4.245557 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516392 0.000000 33 H 3.128580 4.158445 0.000000 34 H 4.437025 4.934863 4.911512 0.000000 35 H 2.822060 7.124884 4.814846 3.506071 0.000000 36 H 7.851672 8.718842 8.589397 5.264570 5.207347 37 H 9.126947 8.298131 9.263310 5.657360 6.806076 38 H 11.029217 9.025878 10.875359 7.038977 8.934058 39 H 9.456479 7.310720 9.459445 5.028718 8.083656 40 H 7.142014 6.411383 7.557673 2.781538 5.630633 41 H 3.363022 5.300993 4.159847 3.175946 4.518454 42 H 3.383933 8.049194 4.813691 6.931870 6.047471 43 H 2.131760 8.058596 4.140117 6.556102 4.556136 44 H 2.785542 5.155753 2.705623 3.635898 2.578556 45 H 4.092610 4.583714 3.796955 2.550771 3.021596 46 H 4.245163 7.382246 6.227250 2.679908 3.059485 47 H 4.435594 8.574530 6.849000 3.916084 2.519365 48 H 3.077752 7.890653 5.746825 3.777895 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318190 0.000000 38 H 4.710387 2.458441 0.000000 39 H 6.280037 4.949500 4.293819 0.000000 40 H 4.740684 4.289743 4.949693 2.472886 0.000000 41 H 8.232531 8.831853 10.124665 7.389834 5.487343 42 H 11.088046 12.237955 13.925142 11.616251 9.525922 43 H 9.708397 11.138196 13.116506 11.561491 9.251064 44 H 6.066318 7.098784 9.049615 8.302126 6.116754 45 H 4.852512 5.510617 7.327868 6.672149 4.604491 46 H 5.807945 6.890382 8.470648 6.393380 4.055667 47 H 5.354488 6.961429 8.862490 7.537762 5.147883 48 H 6.693424 8.112297 9.930201 8.103172 5.716252 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951112 4.496253 0.000000 45 H 4.572979 7.182442 6.060083 1.771719 0.000000 46 H 3.492032 6.395895 6.057933 4.764044 4.401443 47 H 4.896176 6.880264 5.993621 4.925797 4.822363 48 H 3.557675 5.141863 4.557518 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724174 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5203969621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000018 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2868 34. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000061 -0.000000656 -0.000000598 2 9 0.000000086 -0.000000082 -0.000000079 3 9 0.000000651 0.000000857 0.000000434 4 8 0.000000018 0.000000198 0.000000114 5 7 -0.000000149 -0.000000037 0.000000504 6 7 -0.000000609 0.000000238 0.000000369 7 7 -0.000000461 0.000000495 0.000000759 8 7 0.000000074 -0.000000189 -0.000000111 9 7 -0.000000359 -0.000000128 0.000000112 10 6 -0.000000563 0.000000308 0.000000735 11 6 -0.000000258 0.000000369 0.000000532 12 6 -0.000000258 0.000000073 0.000000274 13 6 0.000000257 0.000000068 -0.000000087 14 6 0.000000151 -0.000000175 -0.000000294 15 6 0.000000634 -0.000000051 -0.000000422 16 6 0.000000074 -0.000000235 -0.000000368 17 6 -0.000000204 -0.000000701 -0.000000438 18 6 -0.000000143 -0.000000364 -0.000000422 19 6 -0.000000282 -0.000000258 0.000000075 20 6 -0.000000178 -0.000000391 -0.000000200 21 6 -0.000000403 -0.000000467 -0.000000345 22 6 -0.000000414 -0.000000462 -0.000000161 23 6 -0.000000310 -0.000000217 -0.000000095 24 6 -0.000000035 -0.000000106 -0.000000013 25 6 -0.000000204 -0.000000118 -0.000000103 26 6 0.000000222 0.000000239 0.000000073 27 6 0.000000357 0.000000496 0.000000198 28 6 0.000000648 0.000000573 0.000000168 29 6 0.000000527 0.000000544 0.000000257 30 6 0.000000354 0.000000317 0.000000031 31 6 0.000000242 0.000000119 0.000000040 32 1 -0.000000582 0.000000454 0.000000881 33 1 -0.000000315 0.000000233 0.000000441 34 1 0.000000078 0.000000110 0.000000080 35 1 0.000000163 -0.000000218 -0.000000373 36 1 -0.000000299 -0.000000816 -0.000000615 37 1 -0.000000515 -0.000000670 -0.000000415 38 1 -0.000000564 -0.000000594 -0.000000234 39 1 0.000000008 0.000000089 0.000000098 40 1 0.000000083 0.000000001 -0.000000098 41 1 0.000000438 0.000000515 0.000000240 42 1 0.000000645 0.000000655 0.000000227 43 1 0.000000362 0.000000230 -0.000000011 44 1 -0.000000258 -0.000000096 0.000000022 45 1 -0.000000317 -0.000000136 0.000000064 46 1 0.000000531 0.000000075 -0.000000330 47 1 0.000000523 -0.000000194 -0.000000576 48 1 0.000000618 0.000000104 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000881 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000052 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 135 DE= -1.55D-11 DEPred=-1.39D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-4.50540305D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132174D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10700 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 -0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 0.00000 0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 0.00000 0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 0.00000 0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 -0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 -0.00000 -0.00000 2.09373 A58 2.09652 0.00000 0.00000 -0.00000 -0.00000 2.09652 A59 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A60 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A61 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08219 -0.00000 0.00000 -0.00000 -0.00000 2.08219 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.10458 0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A70 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A71 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A72 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A73 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A74 2.13868 -0.00000 0.00000 -0.00000 -0.00000 2.13868 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A77 2.12373 -0.00000 0.00000 -0.00000 -0.00000 2.12373 A78 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07881 A79 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A80 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.15110 0.00000 0.00000 -0.00000 -0.00000 2.15110 A84 3.14007 -0.00000 0.00000 0.00000 0.00000 3.14007 A85 3.14369 -0.00000 0.00000 -0.00000 -0.00000 3.14369 D1 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D2 3.11414 0.00000 0.00000 0.00000 0.00000 3.11414 D3 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11223 -0.00000 0.00000 0.00000 0.00000 -3.11223 D5 1.22002 0.00000 0.00000 -0.00001 -0.00001 1.22001 D6 -0.89177 -0.00000 0.00000 -0.00001 -0.00001 -0.89178 D7 -2.98789 -0.00000 0.00000 -0.00001 -0.00001 -2.98790 D8 0.00234 0.00000 0.00000 -0.00000 -0.00000 0.00234 D9 3.11247 0.00000 0.00000 0.00000 0.00000 3.11247 D10 -0.00368 -0.00000 0.00000 0.00000 0.00000 -0.00368 D11 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D12 -3.11005 -0.00000 0.00000 -0.00000 -0.00000 -3.11005 D13 0.03828 -0.00000 0.00000 -0.00000 -0.00000 0.03828 D14 -1.58198 -0.00000 0.00000 -0.00001 -0.00001 -1.58199 D15 2.55836 -0.00000 0.00000 -0.00001 -0.00001 2.55835 D16 0.51661 -0.00000 0.00000 -0.00001 -0.00001 0.51660 D17 1.52097 -0.00000 0.00000 -0.00001 -0.00001 1.52096 D18 -0.62188 0.00000 0.00000 -0.00001 -0.00001 -0.62189 D19 -2.66363 -0.00000 0.00000 -0.00001 -0.00001 -2.66364 D20 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D21 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D22 -0.00178 -0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13614 -0.00000 0.00000 0.00000 0.00000 -3.13614 D24 0.00320 0.00000 0.00000 -0.00000 -0.00000 0.00320 D25 3.13777 0.00000 0.00000 0.00000 0.00000 3.13777 D26 -0.00612 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D27 -3.12042 -0.00000 0.00000 -0.00000 -0.00000 -3.12042 D28 0.01197 0.00000 0.00000 0.00000 0.00000 0.01198 D29 3.13967 0.00000 0.00000 0.00000 0.00000 3.13968 D30 0.89624 0.00000 0.00000 -0.00001 -0.00001 0.89623 D31 3.01448 -0.00000 0.00000 -0.00001 -0.00001 3.01447 D32 -1.15065 -0.00000 0.00000 -0.00001 -0.00001 -1.15066 D33 3.02708 0.00000 0.00000 -0.00001 -0.00001 3.02706 D34 -1.13788 -0.00000 0.00000 -0.00001 -0.00001 -1.13789 D35 0.98018 -0.00000 0.00000 -0.00001 -0.00001 0.98017 D36 -1.16550 0.00000 0.00000 -0.00001 -0.00001 -1.16551 D37 0.95274 -0.00000 0.00000 -0.00001 -0.00001 0.95273 D38 3.07079 -0.00000 0.00000 -0.00001 -0.00001 3.07078 D39 -1.04190 -0.00000 0.00000 -0.00000 -0.00000 -1.04190 D40 1.08789 0.00000 0.00000 -0.00000 -0.00000 1.08789 D41 -3.13039 -0.00000 0.00000 -0.00000 -0.00000 -3.13039 D42 3.12659 -0.00000 0.00000 -0.00000 -0.00000 3.12659 D43 -1.02681 -0.00000 0.00000 -0.00000 -0.00000 -1.02681 D44 1.03810 -0.00000 0.00000 -0.00000 -0.00000 1.03810 D45 1.01736 0.00000 0.00000 -0.00000 -0.00000 1.01736 D46 -3.13604 0.00000 0.00000 -0.00000 -0.00000 -3.13604 D47 -1.07113 0.00000 0.00000 -0.00000 -0.00000 -1.07113 D48 -0.01729 -0.00000 0.00000 0.00000 0.00000 -0.01728 D49 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D50 2.06179 0.00000 0.00000 0.00000 0.00000 2.06179 D51 -1.06104 0.00000 0.00000 0.00000 0.00000 -1.06103 D52 -2.11156 0.00000 0.00000 0.00000 0.00000 -2.11156 D53 1.04879 0.00000 0.00000 0.00000 0.00000 1.04880 D54 0.99815 -0.00000 0.00000 -0.00000 -0.00000 0.99815 D55 3.09382 -0.00000 0.00000 0.00000 0.00000 3.09382 D56 -1.09639 -0.00000 0.00000 -0.00000 -0.00000 -1.09639 D57 -1.14602 0.00000 0.00000 -0.00000 -0.00000 -1.14602 D58 0.94965 0.00000 0.00000 -0.00000 -0.00000 0.94965 D59 3.04262 0.00000 0.00000 -0.00000 -0.00000 3.04262 D60 3.07459 -0.00000 0.00000 -0.00000 -0.00000 3.07459 D61 -1.11293 0.00000 0.00000 -0.00000 -0.00000 -1.11293 D62 0.98004 -0.00000 0.00000 -0.00000 -0.00000 0.98004 D63 2.37881 0.00000 0.00000 0.00002 0.00002 2.37883 D64 -0.79242 0.00000 0.00000 0.00002 0.00002 -0.79240 D65 -1.75306 0.00000 0.00000 0.00002 0.00002 -1.75304 D66 1.35889 0.00000 0.00000 0.00002 0.00002 1.35891 D67 0.31798 0.00000 0.00000 0.00002 0.00002 0.31800 D68 -2.85326 0.00000 0.00000 0.00002 0.00002 -2.85323 D69 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D70 -3.13873 -0.00000 0.00000 -0.00000 -0.00000 -3.13874 D71 3.10508 -0.00000 0.00000 -0.00000 -0.00000 3.10508 D72 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02148 D73 2.84628 -0.00000 0.00000 -0.00004 -0.00004 2.84624 D74 -0.29864 -0.00000 0.00000 -0.00004 -0.00004 -0.29868 D75 -0.31109 -0.00000 0.00000 -0.00004 -0.00004 -0.31113 D76 2.82718 -0.00000 0.00000 -0.00004 -0.00004 2.82714 D77 3.12659 0.00000 0.00000 0.00000 0.00000 3.12659 D78 -0.03414 0.00000 0.00000 -0.00000 -0.00000 -0.03414 D79 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D80 3.11074 -0.00000 0.00000 -0.00000 -0.00000 3.11074 D81 -3.12969 -0.00000 0.00000 -0.00000 -0.00000 -3.12970 D82 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D83 0.00864 -0.00000 0.00000 0.00000 0.00000 0.00864 D84 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D85 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D86 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D87 -3.11616 0.00000 0.00000 0.00000 0.00000 -3.11616 D88 0.01612 0.00000 0.00000 0.00000 0.00000 0.01612 D89 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 D90 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D91 0.00825 -0.00000 0.00000 0.00000 0.00000 0.00825 D92 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D93 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D94 0.00051 0.00000 0.00000 0.00000 0.00000 0.00052 D95 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D96 3.13918 0.00000 0.00000 -0.00000 -0.00000 3.13918 D97 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D98 -3.13546 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00360 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D101 -3.12467 0.00000 0.00000 0.00000 0.00000 -3.12467 D102 0.01280 0.00000 0.00000 0.00000 0.00000 0.01280 D103 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 -0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.801934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972952 7.928191 6.664830 2 9 0 -2.016159 10.804520 2.820275 3 9 0 2.344725 9.414230 -0.075984 4 8 0 1.087820 8.427462 4.442847 5 7 0 1.127872 11.183908 5.098877 6 7 0 2.113235 10.903733 5.981239 7 7 0 2.743726 12.571455 4.596206 8 7 0 -0.486055 7.382803 6.488524 9 7 0 3.760049 4.253345 12.002156 10 6 0 3.054938 11.758999 5.639468 11 6 0 1.526725 12.177227 4.283543 12 6 0 -0.105709 10.428689 5.104397 13 6 0 -0.056828 9.192873 4.166627 14 6 0 -1.345891 8.330525 4.365780 15 6 0 -1.351028 7.105474 3.440790 16 6 0 -1.469455 7.876118 5.796968 17 6 0 -2.189801 7.236950 8.030567 18 6 0 -0.870085 7.019973 7.764922 19 6 0 2.981408 4.724928 11.288182 20 6 0 0.124259 6.439273 8.684711 21 6 0 -0.111590 6.383528 10.062084 22 6 0 0.818877 5.820929 10.917630 23 6 0 2.013446 5.308005 10.404200 24 6 0 2.264009 5.367353 9.031248 25 6 0 1.324898 5.929135 8.183005 26 6 0 0.055930 9.654896 2.717217 27 6 0 1.166438 9.314376 1.949497 28 6 0 1.262908 9.758381 0.642229 29 6 0 0.289379 10.541639 0.048762 30 6 0 -0.823598 10.889380 0.803622 31 6 0 -0.916904 10.443664 2.108421 32 1 0 3.998577 11.804260 6.164328 33 1 0 0.904326 12.576065 3.495509 34 1 0 0.953502 8.014716 5.316065 35 1 0 -2.208350 8.957936 4.130501 36 1 0 -2.739665 7.013046 8.931709 37 1 0 -1.023516 6.799274 10.475482 38 1 0 0.630532 5.783520 11.984227 39 1 0 3.191743 4.971211 8.635013 40 1 0 1.514475 5.971086 7.117716 41 1 0 1.950162 8.707148 2.381128 42 1 0 0.405456 10.868385 -0.977349 43 1 0 -1.620077 11.499995 0.395495 44 1 0 -0.926490 11.086842 4.818666 45 1 0 -0.258431 10.105043 6.133488 46 1 0 -0.459449 6.501164 3.614684 47 1 0 -2.233437 6.489527 3.626984 48 1 0 -1.363300 7.411830 2.393479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895848 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655787 4.232946 4.793052 0.000000 5 N 5.465223 3.901397 5.602827 2.833721 0.000000 6 N 5.932154 5.201292 6.241967 3.090315 1.352036 7 N 7.649805 5.378894 5.653019 4.465223 2.188366 8 N 2.552095 5.244561 7.431875 2.784455 4.357096 9 N 9.344776 12.672388 13.210577 9.039205 10.129972 10 C 7.215394 5.880043 6.218418 4.049764 2.082438 11 C 6.631133 4.071549 5.225777 3.778723 1.345561 12 C 4.111997 3.001380 5.819802 2.422203 1.446413 13 C 4.042799 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993075 5.875740 2.436859 3.846911 15 C 3.701612 3.809249 5.599700 2.949533 5.052506 16 C 1.736779 4.211309 7.169750 2.945722 4.263205 17 C 1.719412 6.317028 9.540369 5.003185 5.931293 18 C 2.541085 6.331336 8.806093 4.104948 5.332728 19 C 8.190890 11.560388 12.310125 8.009560 9.135728 20 C 3.986165 7.617636 9.514757 4.782756 6.031335 21 C 4.702628 8.695766 10.862737 6.098531 7.015222 22 C 6.074934 9.921732 11.666172 6.984924 7.919275 23 C 6.761097 10.196339 11.260776 6.791578 7.965986 24 C 6.291549 9.298323 9.966212 5.639248 7.112430 25 C 4.977207 7.980659 9.022019 4.504068 6.096172 26 C 5.266809 2.371879 3.619181 2.355671 3.026424 27 C 6.425763 3.620458 2.345400 2.647563 3.662681 28 C 7.587083 4.073153 1.343353 4.030719 4.681033 29 C 7.825935 3.614677 2.347564 4.941177 5.159383 30 C 6.909567 2.344417 3.603893 4.791504 4.726965 31 C 5.596053 1.358424 4.058273 3.678795 3.697553 32 H 7.992286 6.954080 6.883964 4.778992 3.124255 33 H 6.832322 3.481889 4.982720 4.259345 2.135149 34 H 4.152553 4.778166 5.741805 0.975147 3.181408 35 H 2.840390 2.272334 6.215562 3.353163 4.125904 36 H 2.455739 7.228303 10.618627 6.066308 6.858902 37 H 4.426717 8.696525 11.380531 6.595561 7.263703 38 H 6.773529 10.779306 12.710987 8.004496 8.764679 39 H 7.115393 9.744790 9.815260 5.826356 7.440526 40 H 4.916540 7.368546 8.018346 3.656603 5.603454 41 H 6.572209 4.508162 2.587091 2.252231 3.767846 42 H 8.857838 4.504470 2.586076 5.983498 6.127150 43 H 7.341159 2.553453 4.504704 5.757969 5.456457 44 H 4.192065 2.293612 6.120137 3.357229 2.075655 45 H 3.519891 3.815266 6.768395 2.735861 2.038678 46 H 4.202082 4.644707 5.474521 2.605862 5.162413 47 H 3.441677 4.395128 6.574605 3.930900 5.958362 48 H 4.593696 3.481196 4.884394 3.352522 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405746 6.398005 0.000000 9 N 9.120915 11.183557 7.630403 0.000000 10 C 1.317228 1.358431 5.693032 9.864878 0.000000 11 C 2.201806 1.316914 5.647984 11.285062 2.085397 12 C 2.432742 3.601248 3.367179 10.032848 3.470694 13 C 3.305908 4.409360 2.975197 10.018133 4.293873 14 C 4.603983 5.896062 2.478615 10.050286 5.722237 15 C 5.734262 6.926683 3.180215 10.370859 6.775101 16 C 4.694260 6.421753 1.299494 8.886875 5.964201 17 C 6.013415 8.036881 2.302590 7.750880 7.326224 18 C 5.212036 7.342979 1.381418 6.859047 6.510124 19 C 8.191154 10.315378 6.490325 1.156906 9.021725 20 C 5.585355 7.821837 2.466975 5.385415 6.794252 21 C 6.483471 8.736080 3.729491 4.826090 7.647360 22 C 7.202653 9.446430 4.874349 3.504855 8.253462 23 C 7.133352 9.328655 5.087712 2.591600 8.087193 24 C 6.322720 8.473417 4.253273 3.507912 7.278933 25 C 5.496897 7.681055 2.874712 4.829508 6.591656 26 C 4.055359 4.388754 4.436091 11.362541 4.686240 27 C 4.435925 4.483466 5.202353 11.549753 4.812328 28 C 5.526293 5.073475 6.548390 12.868142 5.673292 29 C 6.217061 5.551866 7.214573 13.945315 6.355019 30 C 5.952556 5.471643 6.687909 13.800505 6.259767 31 C 4.938839 4.910884 5.360952 12.572984 5.474844 32 H 2.097375 2.149941 6.306053 9.547431 1.080732 33 H 3.230636 2.143583 6.153151 12.238704 3.144724 34 H 3.183372 4.948431 1.961199 8.168747 4.305842 35 H 5.087972 6.147964 3.317773 10.941568 6.150214 36 H 6.884284 8.930849 3.344343 7.699992 8.181708 37 H 6.847190 9.059585 4.065121 5.629829 8.038637 38 H 8.028129 10.253024 5.831571 3.483623 9.046549 39 H 6.587907 8.618375 4.893811 3.489406 7.420651 40 H 5.097166 7.171746 2.528032 5.643668 6.169131 41 H 4.220472 4.524288 4.955779 10.755289 4.599033 42 H 7.165174 6.279528 8.287541 14.949234 7.182981 43 H 6.744900 6.151160 7.440583 14.702865 7.030084 44 H 3.259607 3.965356 4.086847 10.966442 4.120349 45 H 2.507167 4.178441 2.754715 9.210419 3.736046 46 H 5.621557 6.933408 3.006152 9.654353 6.640443 47 H 6.627314 7.918421 3.469826 10.538780 7.732032 48 H 6.095220 6.952798 4.188054 11.338051 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380485 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891890 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975748 2.527325 1.506669 2.481832 17 C 7.229045 4.805529 4.827550 3.916472 4.667642 18 C 6.667980 4.391128 4.281426 3.673976 4.351635 19 C 10.330432 8.961159 8.939237 8.924432 9.274619 20 C 7.366227 5.365349 5.294165 4.938758 5.488077 21 C 8.345211 6.398595 6.530837 6.145093 6.774876 22 C 9.214916 7.475292 7.596901 7.342412 7.890606 23 C 9.213335 7.668125 7.634498 7.542101 7.939752 24 C 8.334186 6.830288 6.609495 6.601390 6.880608 25 C 7.367848 5.636528 5.356533 5.241277 5.570723 26 C 3.313423 2.514659 1.525440 2.537088 3.000439 27 C 3.711266 3.579588 2.535116 3.621904 3.666175 28 C 4.379451 4.715227 3.805638 4.765442 4.658596 29 C 4.705268 5.072306 4.346934 5.118571 5.099413 30 C 4.392315 4.384548 3.843940 4.416956 4.642281 31 C 3.702394 3.103890 2.557425 3.121708 3.620384 32 H 3.128339 4.456548 5.220772 6.623061 7.623287 33 H 1.080487 2.867040 3.580531 4.883181 5.917514 34 H 4.326798 2.644616 1.931328 2.507984 3.107126 35 H 4.933360 2.744574 2.164613 1.092171 2.154604 36 H 8.153300 5.766512 5.886872 4.952379 5.664543 37 H 8.588726 6.547028 6.816558 6.306910 7.048966 38 H 10.049039 8.333769 8.556344 8.272497 8.869298 39 H 8.581039 7.288519 6.952850 7.078238 7.223005 40 H 6.822673 5.152541 4.643041 4.617553 4.797679 41 H 3.979941 3.821845 2.729825 3.865831 3.819174 42 H 5.536001 6.119008 5.429691 6.169034 6.063389 43 H 5.047566 5.061102 4.689136 5.087620 5.353319 44 H 2.737437 1.090178 2.183709 2.824586 4.234391 45 H 3.301973 1.089541 2.177438 2.730617 4.176338 46 H 6.050616 4.215427 2.777056 2.167137 1.091028 47 H 6.849804 4.714548 3.512396 2.173208 1.092111 48 H 5.885032 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718351 3.028920 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932868 3.762616 2.453798 2.418188 25 C 4.158404 3.753229 2.486497 3.719713 1.397670 26 C 3.869846 6.254714 5.768851 10.311374 6.779076 27 C 4.880528 7.249790 6.575020 10.562584 7.396990 28 C 6.130257 8.536179 7.923464 11.900639 8.774651 29 C 6.575740 8.987575 8.560701 12.938535 9.562231 30 C 5.867741 8.211911 7.964557 12.743804 9.100189 31 C 4.528022 6.853838 6.612099 11.496468 7.769604 32 H 6.742746 7.914492 7.011075 8.798037 7.081366 33 H 5.746395 7.658102 7.228180 11.255238 8.074437 34 H 2.474105 4.225375 3.211212 7.113458 3.810175 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821509 2.743974 2.723855 4.582882 2.157279 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182212 5.870260 4.631731 2.672863 3.401049 40 H 3.778539 4.019623 2.684244 4.593211 2.146479 41 H 4.904319 7.156601 6.307582 9.811073 6.943510 42 H 7.639393 10.053121 9.636627 13.957824 10.632568 43 H 6.506234 8.763130 8.656878 13.628126 9.867355 44 H 3.400094 5.170486 5.022253 9.879284 6.135981 45 H 2.558893 3.943990 3.543071 8.124843 4.482528 46 H 2.770012 4.799533 4.202649 8.595177 5.103892 47 H 2.686099 4.466776 4.388921 9.434107 5.580489 48 H 3.436651 5.700039 5.408254 10.257274 6.537453 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042199 9.084500 9.045277 7.945163 6.735459 27 C 8.719937 9.630804 9.394171 8.181372 7.095181 28 C 10.100126 11.012926 10.754777 9.521500 8.457557 29 C 10.849759 11.861608 11.730235 10.552603 9.408156 30 C 10.321278 11.431538 11.461748 10.378821 9.147424 31 C 8.966270 10.098751 10.187340 9.154926 7.893492 32 H 7.840300 8.276752 8.007408 7.256839 6.763188 33 H 9.082924 10.036286 10.088848 9.190140 8.144396 34 H 5.130291 6.017337 5.859939 4.746424 3.564678 35 H 6.797621 8.066600 8.396717 7.543978 6.170921 36 H 2.929304 4.245968 5.259987 5.268299 4.272715 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285356 9.081956 8.713660 7.448277 6.462979 42 H 11.926876 12.928196 12.768834 11.570980 10.447663 43 H 11.040684 12.203098 12.317362 11.281473 10.017618 44 H 7.090744 8.244604 8.557825 7.787020 6.556635 45 H 5.413419 6.511700 6.812634 6.099625 4.913823 46 H 6.457848 7.445122 7.323685 6.167812 4.937678 47 H 6.776723 7.932033 8.084718 7.119857 5.808022 48 H 7.837837 8.941700 8.944280 7.835638 6.553122 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660990 5.655558 6.493311 7.263092 7.268257 33 H 3.139864 3.619043 4.026057 4.049335 3.616198 34 H 3.201536 3.615002 4.998084 5.879700 5.637723 35 H 2.758639 4.033984 4.985819 5.040571 4.088537 36 H 7.308531 8.324966 9.605880 10.026605 9.206686 37 H 8.337293 9.155002 10.520310 11.155513 10.503038 38 H 10.059582 10.651289 12.034963 12.853459 12.377004 39 H 8.172548 8.225635 9.514305 10.638472 10.605582 40 H 5.921334 6.165161 7.505919 8.506522 8.338105 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726116 3.969146 4.899071 4.952531 4.021214 45 H 3.460109 4.490121 5.708640 6.124916 5.416832 46 H 3.319199 3.651098 4.734075 5.440770 5.224090 47 H 4.011039 4.727884 5.640797 5.965558 5.414584 48 H 2.674017 3.196307 3.933211 4.245556 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516407 0.000000 33 H 3.128582 4.158445 0.000000 34 H 4.437025 4.934843 4.911491 0.000000 35 H 2.822061 7.124883 4.814855 3.506072 0.000000 36 H 7.851679 8.718832 8.589419 5.264571 5.207349 37 H 9.126920 8.298033 9.263257 5.657339 6.806059 38 H 11.029191 9.025755 10.875292 7.038958 8.934046 39 H 9.456486 7.310665 9.459418 5.028724 8.083663 40 H 7.142030 6.411368 7.557673 2.781557 5.630644 41 H 3.363022 5.301011 4.159824 3.175949 4.518454 42 H 3.383933 8.049220 4.813679 6.931872 6.047473 43 H 2.131760 8.058615 4.140123 6.556103 4.556138 44 H 2.785534 5.155752 2.705627 3.635896 2.578561 45 H 4.092605 4.583711 3.796958 2.550770 3.021588 46 H 4.245162 7.382242 6.227239 2.679919 3.059485 47 H 4.435594 8.574526 6.848999 3.916092 2.519365 48 H 3.077750 7.890657 5.746819 3.777904 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318211 0.000000 38 H 4.710396 2.458443 0.000000 39 H 6.280026 4.949500 4.293819 0.000000 40 H 4.740671 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831836 10.124650 7.389847 5.487361 42 H 11.088050 12.237932 13.925120 11.616263 9.525941 43 H 9.708405 11.138169 13.116479 11.561500 9.251081 44 H 6.066345 7.098748 9.049575 8.302126 6.116772 45 H 4.852526 5.510570 7.327822 6.672148 4.604509 46 H 5.807939 6.890398 8.470674 6.393408 4.055686 47 H 5.354479 6.961449 8.862521 7.537786 5.147896 48 H 6.693419 8.112303 9.930217 8.103196 5.716270 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458661 5.951101 4.496243 0.000000 45 H 4.572985 7.182440 6.060076 1.771719 0.000000 46 H 3.492027 6.395893 6.057932 4.764047 4.401445 47 H 4.896172 6.880264 5.993623 4.925802 4.822361 48 H 3.557672 5.141863 4.557518 4.424709 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5212350291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000055 -0.000006 0.000001 Rot= 1.000000 0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1334 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3140 763. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000025 -0.000000489 -0.000000517 2 9 0.000000030 -0.000000080 -0.000000154 3 9 0.000000709 0.000000842 0.000000398 4 8 0.000000163 0.000000291 0.000000017 5 7 -0.000000377 0.000000413 0.000000130 6 7 -0.000000176 -0.000000008 0.000000708 7 7 -0.000000867 0.000000442 0.000000712 8 7 0.000000027 -0.000000314 -0.000000335 9 7 -0.000000444 -0.000000237 0.000000061 10 6 -0.000000430 0.000000355 0.000000772 11 6 -0.000000111 0.000000439 0.000000409 12 6 -0.000000417 -0.000000111 0.000000120 13 6 0.000000225 0.000000014 0.000000022 14 6 0.000000135 -0.000000284 -0.000000249 15 6 0.000000544 -0.000000005 -0.000000404 16 6 -0.000000129 -0.000000221 -0.000000378 17 6 -0.000000264 -0.000000535 -0.000000516 18 6 -0.000000149 -0.000000416 -0.000000272 19 6 -0.000000234 -0.000000116 0.000000072 20 6 -0.000000157 -0.000000329 -0.000000219 21 6 -0.000000381 -0.000000526 -0.000000241 22 6 -0.000000494 -0.000000526 -0.000000209 23 6 -0.000000356 -0.000000273 -0.000000074 24 6 -0.000000043 -0.000000037 -0.000000023 25 6 0.000000023 -0.000000107 -0.000000119 26 6 0.000000243 0.000000272 0.000000096 27 6 0.000000423 0.000000505 0.000000198 28 6 0.000000567 0.000000615 0.000000268 29 6 0.000000479 0.000000524 0.000000211 30 6 0.000000365 0.000000284 0.000000053 31 6 0.000000305 0.000000137 -0.000000043 32 1 -0.000000577 0.000000450 0.000000886 33 1 -0.000000230 0.000000192 0.000000631 34 1 0.000000099 0.000000071 0.000000073 35 1 0.000000141 -0.000000274 -0.000000321 36 1 -0.000000314 -0.000000791 -0.000000602 37 1 -0.000000544 -0.000000740 -0.000000377 38 1 -0.000000623 -0.000000664 -0.000000234 39 1 0.000000053 0.000000113 0.000000076 40 1 0.000000142 0.000000049 -0.000000087 41 1 0.000000454 0.000000544 0.000000280 42 1 0.000000635 0.000000635 0.000000248 43 1 0.000000339 0.000000199 -0.000000006 44 1 -0.000000253 -0.000000135 0.000000112 45 1 -0.000000309 -0.000000103 0.000000109 46 1 0.000000555 0.000000069 -0.000000328 47 1 0.000000573 -0.000000183 -0.000000594 48 1 0.000000623 0.000000051 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000886 RMS 0.000000376 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 0.000000081 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 136 DE= 1.18D-11 DEPred=-1.80D-11 R=-6.56D-01 Trust test=-6.56D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.46910182D-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= 2.32132169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10700 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 -0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 -0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 -0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 -0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88258 A30 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 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A59 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A62 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 -0.00000 0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 0.00000 0.00000 0.00000 0.00000 2.13567 A68 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A69 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A70 2.08900 -0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 -0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 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 0.000268 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-5.794417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972929 7.928272 6.664866 2 9 0 -2.016158 10.804504 2.820260 3 9 0 2.344741 9.414210 -0.075973 4 8 0 1.087834 8.427480 4.442861 5 7 0 1.127863 11.183949 5.098847 6 7 0 2.113254 10.903789 5.981185 7 7 0 2.743676 12.571530 4.596142 8 7 0 -0.486050 7.382807 6.488539 9 7 0 3.760007 4.253220 12.002136 10 6 0 3.054930 11.759076 5.639394 11 6 0 1.526678 12.177276 4.283506 12 6 0 -0.105705 10.428706 5.104394 13 6 0 -0.056817 9.192884 4.166635 14 6 0 -1.345877 8.330531 4.365796 15 6 0 -1.351005 7.105469 3.440822 16 6 0 -1.469443 7.876144 5.796989 17 6 0 -2.189785 7.237019 8.030600 18 6 0 -0.870078 7.019998 7.764944 19 6 0 2.981377 4.724833 11.288170 20 6 0 0.124257 6.439270 8.684725 21 6 0 -0.111612 6.383465 10.062093 22 6 0 0.818844 5.820836 10.917629 23 6 0 2.013426 5.307943 10.404198 24 6 0 2.264011 5.367352 9.031252 25 6 0 1.324908 5.929162 8.183018 26 6 0 0.055939 9.654893 2.717221 27 6 0 1.166452 9.314372 1.949507 28 6 0 1.262921 9.758361 0.642234 29 6 0 0.289386 10.541604 0.048755 30 6 0 -0.823594 10.889347 0.803608 31 6 0 -0.916899 10.443647 2.108413 32 1 0 3.998581 11.804355 6.164232 33 1 0 0.904251 12.576105 3.495489 34 1 0 0.953513 8.014729 5.316077 35 1 0 -2.208339 8.957935 4.130506 36 1 0 -2.739649 7.013140 8.931749 37 1 0 -1.023550 6.799181 10.475496 38 1 0 0.630481 5.783378 11.984222 39 1 0 3.191754 4.971233 8.635015 40 1 0 1.514502 5.971157 7.117734 41 1 0 1.950179 8.707155 2.381147 42 1 0 0.405462 10.868338 -0.977361 43 1 0 -1.620077 11.499950 0.395473 44 1 0 -0.926502 11.086843 4.818672 45 1 0 -0.258404 10.105067 6.133491 46 1 0 -0.459425 6.501164 3.614728 47 1 0 -2.233413 6.489520 3.627021 48 1 0 -1.363275 7.411809 2.393507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895827 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655782 4.232948 4.793049 0.000000 5 N 5.465194 3.901386 5.602815 2.833732 0.000000 6 N 5.932148 5.201284 6.241922 3.090313 1.352037 7 N 7.649774 5.378863 5.653006 4.465250 2.188366 8 N 2.552095 5.244571 7.431878 2.784466 4.357137 9 N 9.344778 12.672421 13.210584 9.039225 10.130083 10 C 7.215382 5.880022 6.218375 4.049776 2.082438 11 C 6.631092 4.071521 5.225784 3.778750 1.345561 12 C 4.111961 3.001388 5.819802 2.422202 1.446413 13 C 4.042785 2.872118 4.880184 1.404411 2.497364 14 C 2.845142 2.993075 5.875741 2.436860 3.846914 15 C 3.701635 3.809251 5.599703 2.949531 5.052508 16 C 1.736778 4.211307 7.169751 2.945725 4.263212 17 C 1.719411 6.317021 9.540368 5.003185 5.931292 18 C 2.541085 6.331342 8.806095 4.104955 5.332760 19 C 8.190892 11.560418 12.310130 8.009579 9.135831 20 C 3.986166 7.617651 9.514760 4.782768 6.031394 21 C 4.702628 8.695805 10.862756 6.098560 7.015323 22 C 6.074934 9.921773 11.666190 6.984953 7.919388 23 C 6.761099 10.196365 11.260781 6.791595 7.966079 24 C 6.291552 9.298328 9.966199 5.639247 7.112485 25 C 4.977211 7.980656 9.022004 4.504062 6.096206 26 C 5.266798 2.371879 3.619182 2.355670 3.026413 27 C 6.425758 3.620458 2.345400 2.647561 3.662670 28 C 7.587078 4.073153 1.343353 4.030716 4.681020 29 C 7.825927 3.614677 2.347564 4.941175 5.159369 30 C 6.909555 2.344417 3.603893 4.791503 4.726950 31 C 5.596038 1.358424 4.058273 3.678794 3.697539 32 H 7.992284 6.954060 6.883904 4.779001 3.124255 33 H 6.832264 3.481853 4.982763 4.259379 2.135149 34 H 4.152548 4.778169 5.741800 0.975147 3.181437 35 H 2.840384 2.272333 6.215561 3.353163 4.125902 36 H 2.455736 7.228290 10.618626 6.066308 6.858894 37 H 4.426717 8.696581 11.380565 6.595603 7.263822 38 H 6.773528 10.779360 12.711016 8.004534 8.764813 39 H 7.115397 9.744782 9.815233 5.826343 7.440562 40 H 4.916546 7.368521 8.018312 3.656571 5.603445 41 H 6.572207 4.508162 2.587091 2.252227 3.767839 42 H 8.857830 4.504469 2.586076 5.983496 6.127135 43 H 7.341144 2.553452 4.504704 5.757969 5.456442 44 H 4.192001 2.293626 6.120154 3.357229 2.075654 45 H 3.519864 3.815287 6.768389 2.735851 2.038679 46 H 4.202105 4.644710 5.474528 2.605860 5.162419 47 H 3.441714 4.395128 6.574608 3.930898 5.958365 48 H 4.593717 3.481200 4.884396 3.352518 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405804 6.398058 0.000000 9 N 9.121059 11.183736 7.630404 0.000000 10 C 1.317228 1.358431 5.693094 9.865064 0.000000 11 C 2.201807 1.316914 5.648025 11.285197 2.085397 12 C 2.432744 3.601247 3.367198 10.032906 3.470694 13 C 3.305904 4.409364 2.975207 10.018158 4.293872 14 C 4.603990 5.896064 2.478613 10.050284 5.722244 15 C 5.734263 6.926688 3.180196 10.370818 6.775105 16 C 4.694282 6.421764 1.299494 8.886876 5.964222 17 C 6.013440 8.036887 2.302590 7.750882 7.326248 18 C 5.212092 7.343026 1.381418 6.859048 6.510185 19 C 8.191290 10.315541 6.490326 1.156906 9.021899 20 C 5.585443 7.821922 2.466975 5.385416 6.794352 21 C 6.483608 8.736214 3.729500 4.826090 7.647513 22 C 7.202805 9.446589 4.874355 3.504855 8.253638 23 C 7.133478 9.328798 5.087713 2.591600 8.087348 24 C 6.322798 8.473515 4.253267 3.507912 7.279038 25 C 5.496952 7.681122 2.874702 4.829508 6.591729 26 C 4.055336 4.388741 4.436099 11.362563 4.686217 27 C 4.435889 4.483457 5.202358 11.549768 4.812296 28 C 5.526253 5.073455 6.548393 12.868155 5.673250 29 C 6.217025 5.551835 7.214577 13.945333 6.354976 30 C 5.952527 5.471606 6.687914 13.800529 6.259729 31 C 4.938817 4.910854 5.360959 12.573010 5.474815 32 H 2.097375 2.149941 6.306123 9.547653 1.080732 33 H 3.230637 2.143582 6.153181 12.238824 3.144724 34 H 3.183401 4.948477 1.961208 8.168766 4.305882 35 H 5.087979 6.147954 3.317775 10.941575 6.150214 36 H 6.884304 8.930847 3.344343 7.699997 8.181727 37 H 6.847348 9.059735 4.065138 5.629828 8.038808 38 H 8.028305 10.253210 5.831581 3.483624 9.046754 39 H 6.587959 8.618455 4.893801 3.489407 7.420733 40 H 5.097167 7.171765 2.528013 5.643668 6.169150 41 H 4.220435 4.524294 4.955784 10.755299 4.599007 42 H 7.165135 6.279494 8.287544 14.949251 7.182934 43 H 6.744875 6.151117 7.440588 14.702892 7.030046 44 H 3.259610 3.965352 4.086849 10.966491 4.120349 45 H 2.507173 4.178441 2.754738 9.210469 3.736049 46 H 5.621557 6.933424 3.006127 9.654299 6.640452 47 H 6.627320 7.918425 3.469802 10.538722 7.732039 48 H 6.095212 6.952796 4.188038 11.338010 6.996789 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380490 1.552108 0.000000 14 C 4.801645 2.546742 1.563647 0.000000 15 C 5.891894 3.919458 2.561060 1.535051 0.000000 16 C 5.455924 2.975743 2.527324 1.506668 2.481832 17 C 7.229036 4.805512 4.827545 3.916471 4.667646 18 C 6.668011 4.391137 4.281431 3.673975 4.351624 19 C 10.330556 8.961212 8.939259 8.924430 9.274580 20 C 7.366290 5.365375 5.294177 4.938756 5.488054 21 C 8.345317 6.398655 6.530870 6.145102 6.774851 22 C 9.215040 7.475357 7.596934 7.342419 7.890575 23 C 9.213443 7.668171 7.634518 7.542099 7.939717 24 C 8.334256 6.830305 6.609496 6.601379 6.880574 25 C 7.367893 5.636531 5.356527 5.241265 5.570694 26 C 3.313418 2.514660 1.525440 2.537089 3.000442 27 C 3.711272 3.579587 2.535115 3.621905 3.666179 28 C 4.379450 4.715228 3.805638 4.765442 4.658599 29 C 4.705256 5.072310 4.346935 5.118571 5.099415 30 C 4.392292 4.384554 3.843941 4.416955 4.642283 31 C 3.702373 3.103895 2.557426 3.121708 3.620386 32 H 3.128339 4.456549 5.220769 6.623070 7.623291 33 H 1.080486 2.867039 3.580542 4.883176 5.917520 34 H 4.326838 2.644625 1.931329 2.507979 3.107111 35 H 4.933348 2.744576 2.164614 1.092171 2.154604 36 H 8.153282 5.766489 5.886864 4.952378 5.664550 37 H 8.588848 6.547108 6.816605 6.306930 7.048948 38 H 10.049186 8.333851 8.556388 8.272509 8.869267 39 H 8.581094 7.288520 6.952839 7.078221 7.222968 40 H 6.822677 5.152509 4.643011 4.617530 4.797653 41 H 3.979958 3.821842 2.729824 3.865833 3.819179 42 H 5.535988 6.119012 5.429691 6.169034 6.063391 43 H 5.047538 5.061109 4.689137 5.087619 5.353319 44 H 2.737432 1.090178 2.183709 2.824576 4.234385 45 H 3.301971 1.089541 2.177438 2.730626 4.176342 46 H 6.050629 4.215425 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173207 1.092111 48 H 5.885032 4.246418 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432364 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739097 6.607855 5.702158 0.000000 20 C 3.597708 2.533589 1.473752 4.228516 0.000000 21 C 4.718358 3.028914 2.501467 3.717648 1.398531 22 C 5.973400 4.403676 3.772250 2.452564 2.418837 23 C 6.320792 5.198296 4.267480 1.434696 2.793823 24 C 5.540142 4.932875 3.762617 2.453798 2.418188 25 C 4.158398 3.753238 2.486498 3.719713 1.397671 26 C 3.869846 6.254710 5.768855 10.311394 6.779086 27 C 4.880529 7.249788 6.575023 10.562597 7.396996 28 C 6.130257 8.536177 7.923467 11.900650 8.774656 29 C 6.575740 8.987571 8.560704 12.938550 9.562238 30 C 5.867739 8.211905 7.964560 12.743825 9.100198 31 C 4.528021 6.853832 6.612104 11.496492 7.769615 32 H 6.742774 7.914529 7.011148 8.798243 7.081483 33 H 5.746387 7.658077 7.228197 11.255346 8.074485 34 H 2.474105 4.225375 3.211219 7.113476 3.810187 35 H 2.119765 4.262937 4.330783 9.802268 5.703121 36 H 3.490690 1.079139 2.203809 6.596909 2.931264 37 H 4.821524 2.743961 2.723858 4.582881 2.157280 38 H 6.860846 5.069329 4.645773 2.670528 3.401931 39 H 6.182205 5.870270 4.631732 2.672864 3.401050 40 H 3.778527 4.019637 2.684245 4.593210 2.146479 41 H 4.904322 7.156601 6.307585 9.811082 6.943515 42 H 7.639392 10.053117 9.636629 13.957838 10.632574 43 H 6.506231 8.763123 8.656881 13.628149 9.867365 44 H 3.400070 5.170446 5.022244 9.879326 6.135992 45 H 2.558895 3.943977 3.543083 8.124889 4.482554 46 H 2.770012 4.799538 4.202633 8.595126 5.103860 47 H 2.686100 4.466785 4.388906 9.434053 5.580457 48 H 3.436651 5.700044 5.408244 10.257235 6.537432 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781852 2.419209 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042230 9.084532 9.045294 7.945160 6.735450 27 C 8.719961 9.630828 9.394181 8.181364 7.095169 28 C 10.100149 11.012950 10.754786 9.521490 8.457544 29 C 10.849786 11.861636 11.730248 10.552596 9.408144 30 C 10.321309 11.431571 11.461766 10.378817 9.147414 31 C 8.966303 10.098786 10.187360 9.154925 7.893485 32 H 7.840476 8.276957 8.007592 7.256965 6.763277 33 H 9.083010 10.036390 10.088940 9.190198 8.144430 34 H 5.130320 6.017366 5.859956 4.746423 3.564671 35 H 6.797638 8.066615 8.396723 7.543972 6.170912 36 H 2.929291 4.245961 5.259993 5.268314 4.272731 37 H 1.084136 2.132383 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865972 3.389635 2.141937 1.082839 41 H 8.285376 9.081977 8.713667 7.448267 6.462966 42 H 11.926902 12.928223 12.768846 11.570971 10.447650 43 H 11.040717 12.203133 12.317381 11.281471 10.017609 44 H 7.090788 8.244655 8.557859 7.787026 6.556626 45 H 5.413482 6.511765 6.812676 6.099634 4.913820 46 H 6.457813 7.445079 7.323638 6.167769 4.937642 47 H 6.776683 7.931984 8.084670 7.119817 5.807991 48 H 7.837816 8.941673 8.944246 7.835603 6.553092 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660963 5.655517 6.493257 7.263038 7.268212 33 H 3.139875 3.619076 4.026089 4.049349 3.616189 34 H 3.201535 3.614998 4.998079 5.879697 5.637722 35 H 2.758638 4.033984 4.985817 5.040569 4.088535 36 H 7.308524 8.324963 9.605877 10.026599 9.206677 37 H 8.337339 9.155042 10.520349 11.155557 10.503087 38 H 10.059624 10.651324 12.034998 12.853499 12.377050 39 H 8.172532 8.225614 9.514281 10.638451 10.605566 40 H 5.921303 6.165128 7.505885 8.506489 8.338073 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726127 3.969159 4.899089 4.952553 4.021235 45 H 3.460111 4.490116 5.708637 6.124920 5.416842 46 H 3.319205 3.651106 4.734082 5.440775 5.224093 47 H 4.011041 4.727888 5.640800 5.965559 5.414584 48 H 2.674020 3.196311 3.933214 4.245558 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516374 0.000000 33 H 3.128569 4.158445 0.000000 34 H 4.437025 4.934883 4.911530 0.000000 35 H 2.822060 7.124887 4.814834 3.506070 0.000000 36 H 7.851669 8.718866 8.589384 5.264571 5.207345 37 H 9.126970 8.298226 9.263356 5.657379 6.806088 38 H 11.029238 9.025993 10.875417 7.038994 8.934067 39 H 9.456473 7.310766 9.459465 5.028712 8.083650 40 H 7.142001 6.411397 7.557672 2.781522 5.630624 41 H 3.363022 5.300974 4.159867 3.175943 4.518454 42 H 3.383933 8.049160 4.813693 6.931869 6.047471 43 H 2.131760 8.058570 4.140101 6.556102 4.556135 44 H 2.785552 5.155754 2.705619 3.635898 2.578552 45 H 4.092616 4.583716 3.796953 2.550769 3.021606 46 H 4.245166 7.382250 6.227258 2.679899 3.059485 47 H 4.435595 8.574535 6.848997 3.916078 2.519365 48 H 3.077754 7.890648 5.746825 3.777888 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318174 0.000000 38 H 4.710380 2.458440 0.000000 39 H 6.280046 4.949500 4.293819 0.000000 40 H 4.740694 4.289743 4.949693 2.472886 0.000000 41 H 8.232531 8.831870 10.124680 7.389824 5.487327 42 H 11.088044 12.237975 13.925160 11.616240 9.525907 43 H 9.708394 11.138220 13.116528 11.561484 9.251051 44 H 6.066297 7.098811 9.049643 8.302119 6.116734 45 H 4.852508 5.510657 7.327903 6.672141 4.604470 46 H 5.807948 6.890369 8.470628 6.393363 4.055656 47 H 5.354492 6.961412 8.862467 7.537747 5.147877 48 H 6.693426 8.112292 9.930190 8.103156 5.716241 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458670 5.951123 4.496265 0.000000 45 H 4.572973 7.182445 6.060091 1.771718 0.000000 46 H 3.492035 6.395898 6.057935 4.764041 4.401442 47 H 4.896177 6.880265 5.993621 4.925792 4.822367 48 H 3.557675 5.141864 4.557519 4.424712 4.739394 46 47 48 46 H 0.000000 47 H 1.774068 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308886 0.0724172 0.0653930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5196595192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000096 0.000009 -0.000000 Rot= 1.000000 -0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1365 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2414 594. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 -0.000000046 -0.000000760 -0.000000656 2 9 0.000000168 -0.000000106 0.000000038 3 9 0.000000643 0.000000869 0.000000451 4 8 0.000000019 0.000000088 0.000000269 5 7 -0.000000182 -0.000000668 0.000000429 6 7 -0.000000850 0.000000657 0.000000484 7 7 -0.000000025 0.000000170 0.000000825 8 7 0.000000132 -0.000000113 -0.000000129 9 7 -0.000000319 -0.000000036 0.000000112 10 6 -0.000000487 0.000000486 0.000000475 11 6 -0.000000385 0.000000756 0.000000985 12 6 -0.000000128 -0.000000032 0.000000143 13 6 0.000000120 0.000000085 -0.000000173 14 6 0.000000226 0.000000049 -0.000000278 15 6 0.000000611 -0.000000081 -0.000000387 16 6 0.000000135 -0.000000356 -0.000000386 17 6 -0.000000235 -0.000000763 -0.000000421 18 6 -0.000000171 -0.000000345 -0.000000428 19 6 -0.000000380 -0.000000367 0.000000051 20 6 -0.000000172 -0.000000432 -0.000000171 21 6 -0.000000392 -0.000000510 -0.000000339 22 6 -0.000000283 -0.000000465 -0.000000194 23 6 -0.000000321 -0.000000150 -0.000000133 24 6 -0.000000059 -0.000000164 0.000000100 25 6 -0.000000260 -0.000000102 -0.000000070 26 6 0.000000108 0.000000275 0.000000012 27 6 0.000000351 0.000000485 0.000000192 28 6 0.000000636 0.000000560 0.000000130 29 6 0.000000583 0.000000556 0.000000269 30 6 0.000000358 0.000000290 0.000000053 31 6 0.000000200 0.000000076 0.000000093 32 1 -0.000000643 0.000000435 0.000000856 33 1 -0.000000423 0.000000291 0.000000278 34 1 0.000000081 0.000000134 0.000000109 35 1 0.000000175 -0.000000148 -0.000000441 36 1 -0.000000276 -0.000000800 -0.000000601 37 1 -0.000000510 -0.000000608 -0.000000439 38 1 -0.000000532 -0.000000564 -0.000000252 39 1 -0.000000024 0.000000101 0.000000114 40 1 0.000000062 -0.000000003 -0.000000138 41 1 0.000000426 0.000000525 0.000000210 42 1 0.000000647 0.000000665 0.000000215 43 1 0.000000366 0.000000241 -0.000000012 44 1 -0.000000304 -0.000000010 -0.000000093 45 1 -0.000000314 -0.000000225 0.000000072 46 1 0.000000538 0.000000077 -0.000000323 47 1 0.000000514 -0.000000200 -0.000000570 48 1 0.000000623 0.000000135 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000985 RMS 0.000000389 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 0.000000114 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 137 DE= 5.09D-11 DEPred=-5.79D-11 R=-8.79D-01 Trust test=-8.79D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.45701094D-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: 0.44431 0.55569 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 0.00000 -0.00000 2.61050 R15 2.18624 0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 -0.00000 0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 -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 0.000140 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.266493D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972942 7.928225 6.664845 2 9 0 -2.016158 10.804514 2.820269 3 9 0 2.344731 9.414220 -0.075980 4 8 0 1.087826 8.427470 4.442853 5 7 0 1.127869 11.183926 5.098864 6 7 0 2.113244 10.903758 5.981216 7 7 0 2.743706 12.571486 4.596178 8 7 0 -0.486053 7.382805 6.488531 9 7 0 3.760031 4.253292 12.002148 10 6 0 3.054936 11.759031 5.639435 11 6 0 1.526706 12.177249 4.283528 12 6 0 -0.105707 10.428696 5.104395 13 6 0 -0.056823 9.192878 4.166631 14 6 0 -1.345885 8.330528 4.365787 15 6 0 -1.351019 7.105473 3.440804 16 6 0 -1.469450 7.876129 5.796977 17 6 0 -2.189795 7.236980 8.030581 18 6 0 -0.870082 7.019984 7.764932 19 6 0 2.981395 4.724887 11.288177 20 6 0 0.124258 6.439272 8.684717 21 6 0 -0.111602 6.383497 10.062087 22 6 0 0.818861 5.820885 10.917629 23 6 0 2.013437 5.307979 10.404199 24 6 0 2.264012 5.367357 9.031250 25 6 0 1.324904 5.929151 8.183012 26 6 0 0.055934 9.654894 2.717219 27 6 0 1.166444 9.314373 1.949500 28 6 0 1.262913 9.758371 0.642230 29 6 0 0.289381 10.541623 0.048759 30 6 0 -0.823597 10.889365 0.803616 31 6 0 -0.916901 10.443656 2.108418 32 1 0 3.998581 11.804299 6.164285 33 1 0 0.904295 12.576083 3.495501 34 1 0 0.953507 8.014722 5.316070 35 1 0 -2.208345 8.957937 4.130504 36 1 0 -2.739659 7.013086 8.931726 37 1 0 -1.023534 6.799227 10.475488 38 1 0 0.630506 5.783452 11.984224 39 1 0 3.191751 4.971228 8.635015 40 1 0 1.514490 5.971124 7.117725 41 1 0 1.950169 8.707150 2.381135 42 1 0 0.405457 10.868364 -0.977355 43 1 0 -1.620077 11.499976 0.395486 44 1 0 -0.926494 11.086843 4.818668 45 1 0 -0.258419 10.105053 6.133489 46 1 0 -0.459440 6.501164 3.614703 47 1 0 -2.233428 6.489525 3.627000 48 1 0 -1.363291 7.411822 2.393491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895839 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655785 4.232946 4.793051 0.000000 5 N 5.465212 3.901392 5.602823 2.833726 0.000000 6 N 5.932152 5.201288 6.241949 3.090315 1.352037 7 N 7.649793 5.378880 5.653014 4.465234 2.188366 8 N 2.552095 5.244564 7.431876 2.784460 4.357113 9 N 9.344777 12.672402 13.210580 9.039213 10.130019 10 C 7.215390 5.880034 6.218400 4.049769 2.082438 11 C 6.631117 4.071537 5.225782 3.778736 1.345561 12 C 4.111983 3.001383 5.819802 2.422203 1.446413 13 C 4.042793 2.872117 4.880184 1.404411 2.497364 14 C 2.845142 2.993075 5.875741 2.436859 3.846913 15 C 3.701621 3.809249 5.599701 2.949533 5.052507 16 C 1.736779 4.211308 7.169750 2.945723 4.263208 17 C 1.719411 6.317025 9.540369 5.003185 5.931293 18 C 2.541085 6.331338 8.806094 4.104951 5.332742 19 C 8.190891 11.560400 12.310128 8.009568 9.135772 20 C 3.986165 7.617642 9.514758 4.782761 6.031361 21 C 4.702628 8.695784 10.862747 6.098544 7.015268 22 C 6.074934 9.921750 11.666181 6.984937 7.919325 23 C 6.761098 10.196349 11.260779 6.791585 7.966026 24 C 6.291550 9.298323 9.966206 5.639245 7.112450 25 C 4.977209 7.980656 9.022012 4.504063 6.096183 26 C 5.266805 2.371879 3.619182 2.355671 3.026420 27 C 6.425761 3.620458 2.345400 2.647562 3.662677 28 C 7.587081 4.073153 1.343353 4.030718 4.681028 29 C 7.825931 3.614677 2.347564 4.941176 5.159378 30 C 6.909562 2.344417 3.603893 4.791504 4.726959 31 C 5.596046 1.358424 4.058273 3.678795 3.697547 32 H 7.992286 6.954071 6.883938 4.778995 3.124255 33 H 6.832298 3.481874 4.982741 4.259361 2.135149 34 H 4.152551 4.778167 5.741804 0.975147 3.181420 35 H 2.840388 2.272333 6.215561 3.353163 4.125903 36 H 2.455738 7.228297 10.618626 6.066308 6.858899 37 H 4.426717 8.696551 11.380548 6.595581 7.263759 38 H 6.773528 10.779331 12.711002 8.004514 8.764740 39 H 7.115395 9.744784 9.815246 5.826348 7.440537 40 H 4.916543 7.368532 8.018329 3.656585 5.603444 41 H 6.572208 4.508162 2.587091 2.252230 3.767843 42 H 8.857834 4.504470 2.586076 5.983498 6.127144 43 H 7.341152 2.553452 4.504704 5.757969 5.456451 44 H 4.192038 2.293617 6.120144 3.357229 2.075655 45 H 3.519880 3.815274 6.768393 2.735857 2.038678 46 H 4.202091 4.644708 5.474524 2.605862 5.162416 47 H 3.441692 4.395128 6.574606 3.930899 5.958363 48 H 4.593704 3.481197 4.884395 3.352521 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405771 6.398027 0.000000 9 N 9.120976 11.183633 7.630403 0.000000 10 C 1.317228 1.358431 5.693059 9.864957 0.000000 11 C 2.201806 1.316914 5.648002 11.285119 2.085396 12 C 2.432743 3.601248 3.367187 10.032872 3.470694 13 C 3.305907 4.409361 2.975201 10.018144 4.293872 14 C 4.603987 5.896063 2.478615 10.050285 5.722240 15 C 5.734264 6.926685 3.180207 10.370842 6.775103 16 C 4.694270 6.421758 1.299494 8.886876 5.964211 17 C 6.013427 8.036885 2.302590 7.750881 7.326235 18 C 5.212060 7.342999 1.381418 6.859047 6.510151 19 C 8.191212 10.315447 6.490325 1.156906 9.021799 20 C 5.585393 7.821873 2.466975 5.385416 6.794295 21 C 6.483533 8.736141 3.729496 4.826090 7.647429 22 C 7.202721 9.446501 4.874352 3.504855 8.253541 23 C 7.133406 9.328716 5.087713 2.591600 8.087259 24 C 6.322750 8.473455 4.253270 3.507912 7.278974 25 C 5.496917 7.681080 2.874707 4.829508 6.591683 26 C 4.055350 4.388749 4.436094 11.362550 4.686230 27 C 4.435911 4.483463 5.202355 11.549760 4.812314 28 C 5.526277 5.073466 6.548391 12.868147 5.673274 29 C 6.217047 5.551853 7.214575 13.945322 6.355001 30 C 5.952544 5.471627 6.687911 13.800515 6.259751 31 C 4.938830 4.910871 5.360954 12.572995 5.474832 32 H 2.097375 2.149941 6.306083 9.547525 1.080732 33 H 3.230636 2.143582 6.153165 12.238755 3.144724 34 H 3.183385 4.948450 1.961203 8.168755 4.305859 35 H 5.087975 6.147959 3.317774 10.941571 6.150214 36 H 6.884293 8.930849 3.344343 7.699995 8.181717 37 H 6.847264 9.059655 4.065129 5.629829 8.038717 38 H 8.028209 10.253109 5.831576 3.483624 9.046643 39 H 6.587923 8.618403 4.893807 3.489406 7.420679 40 H 5.097160 7.171747 2.528023 5.643668 6.169131 41 H 4.220457 4.524290 4.955781 10.755293 4.599022 42 H 7.165159 6.279514 8.287542 14.949241 7.182961 43 H 6.744890 6.151142 7.440584 14.702876 7.030068 44 H 3.259608 3.965355 4.086848 10.966463 4.120350 45 H 2.507170 4.178441 2.754724 9.210440 3.736048 46 H 5.621558 6.933415 3.006141 9.654330 6.640447 47 H 6.627317 7.918422 3.469816 10.538756 7.732036 48 H 6.095218 6.952797 4.188047 11.338034 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380488 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891892 3.919458 2.561060 1.535051 0.000000 16 C 5.455924 2.975746 2.527325 1.506669 2.481831 17 C 7.229042 4.805522 4.827548 3.916471 4.667643 18 C 6.667994 4.391132 4.281428 3.673976 4.351630 19 C 10.330485 8.961182 8.939246 8.924431 9.274602 20 C 7.366254 5.365360 5.294170 4.938757 5.488068 21 C 8.345259 6.398623 6.530852 6.145097 6.774865 22 C 9.214971 7.475322 7.596916 7.342415 7.890593 23 C 9.213381 7.668145 7.634506 7.542100 7.939737 24 C 8.334213 6.830293 6.609493 6.601385 6.880594 25 C 7.367864 5.636526 5.356528 5.241272 5.570712 26 C 3.313422 2.514659 1.525440 2.537088 3.000440 27 C 3.711270 3.579587 2.535115 3.621904 3.666176 28 C 4.379452 4.715227 3.805638 4.765442 4.658597 29 C 4.705264 5.072308 4.346934 5.118571 5.099413 30 C 4.392306 4.384551 3.843940 4.416955 4.642281 31 C 3.702386 3.103892 2.557425 3.121707 3.620385 32 H 3.128339 4.456548 5.220770 6.623065 7.623289 33 H 1.080486 2.867040 3.580537 4.883180 5.917518 34 H 4.326815 2.644620 1.931329 2.507982 3.107121 35 H 4.933355 2.744574 2.164613 1.092171 2.154604 36 H 8.153293 5.766503 5.886869 4.952379 5.664545 37 H 8.588784 6.547067 6.816581 6.306919 7.048958 38 H 10.049106 8.333808 8.556364 8.272503 8.869284 39 H 8.581057 7.288516 6.952842 7.078230 7.222990 40 H 6.822669 5.152522 4.643025 4.617542 4.797670 41 H 3.979950 3.821844 2.729824 3.865832 3.819177 42 H 5.535997 6.119010 5.429691 6.169033 6.063389 43 H 5.047555 5.061105 4.689136 5.087619 5.353318 44 H 2.737435 1.090178 2.183709 2.824581 4.234388 45 H 3.301972 1.089541 2.177438 2.730621 4.176339 46 H 6.050623 4.215426 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173208 1.092111 48 H 5.885033 4.246416 2.832498 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739097 6.607854 5.702157 0.000000 20 C 3.597708 2.533589 1.473752 4.228516 0.000000 21 C 4.718355 3.028917 2.501466 3.717648 1.398531 22 C 5.973397 4.403678 3.772250 2.452564 2.418837 23 C 6.320791 5.198295 4.267480 1.434696 2.793822 24 C 5.540144 4.932871 3.762616 2.453798 2.418188 25 C 4.158401 3.753233 2.486498 3.719713 1.397671 26 C 3.869846 6.254712 5.768853 10.311382 6.779080 27 C 4.880528 7.249790 6.575021 10.562590 7.396993 28 C 6.130257 8.536178 7.923466 11.900643 8.774653 29 C 6.575740 8.987573 8.560702 12.938542 9.562234 30 C 5.867739 8.211908 7.964558 12.743812 9.100193 31 C 4.528021 6.853835 6.612101 11.496478 7.769609 32 H 6.742758 7.914509 7.011106 8.798124 7.081416 33 H 5.746392 7.658092 7.228187 11.255284 8.074458 34 H 2.474106 4.225375 3.211215 7.113465 3.810180 35 H 2.119766 4.262938 4.330782 9.802265 5.703119 36 H 3.490691 1.079139 2.203809 6.596906 2.931262 37 H 4.821517 2.743968 2.723857 4.582881 2.157279 38 H 6.860841 5.069333 4.645773 2.670527 3.401931 39 H 6.182209 5.870265 4.631731 2.672864 3.401050 40 H 3.778534 4.019630 2.684244 4.593211 2.146479 41 H 4.904321 7.156601 6.307584 9.811077 6.943512 42 H 7.639392 10.053119 9.636628 13.957830 10.632570 43 H 6.506232 8.763127 8.656878 13.628135 9.867359 44 H 3.400084 5.170470 5.022250 9.879302 6.135986 45 H 2.558894 3.943985 3.543076 8.124862 4.482539 46 H 2.770012 4.799535 4.202642 8.595156 5.103879 47 H 2.686099 4.466779 4.388915 9.434084 5.580475 48 H 3.436651 5.700041 5.408250 10.257258 6.537444 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042214 9.084515 9.045284 7.945160 6.735454 27 C 8.719949 9.630815 9.394175 8.181367 7.095174 28 C 10.100137 11.012938 10.754781 9.521494 8.457550 29 C 10.849772 11.861621 11.730241 10.552599 9.408149 30 C 10.321292 11.431553 11.461755 10.378818 9.147418 31 C 8.966285 10.098767 10.187348 9.154924 7.893487 32 H 7.840379 8.276843 8.007486 7.256889 6.763221 33 H 9.082964 10.036333 10.088888 9.190162 8.144408 34 H 5.130305 6.017351 5.859946 4.746422 3.564673 35 H 6.797629 8.066607 8.396720 7.543975 6.170917 36 H 2.929298 4.245965 5.259990 5.268306 4.272723 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285366 9.081967 8.713663 7.448271 6.462972 42 H 11.926888 12.928209 12.768839 11.570975 10.447656 43 H 11.040699 12.203113 12.317370 11.281470 10.017612 44 H 7.090766 8.244628 8.557840 7.787021 6.556629 45 H 5.413448 6.511730 6.812652 6.099627 4.913819 46 H 6.457833 7.445104 7.323666 6.167795 4.937664 47 H 6.776705 7.932012 8.084698 7.119841 5.808010 48 H 7.837828 8.941689 8.944266 7.835624 6.553110 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660978 5.655540 6.493288 7.263069 7.268238 33 H 3.139871 3.619059 4.026073 4.049343 3.616196 34 H 3.201536 3.615001 4.998082 5.879699 5.637723 35 H 2.758638 4.033984 4.985818 5.040570 4.088536 36 H 7.308528 8.324964 9.605878 10.026602 9.206682 37 H 8.337315 9.155022 10.520329 11.155534 10.503061 38 H 10.059602 10.651306 12.034980 12.853478 12.377025 39 H 8.172539 8.225624 9.514293 10.638461 10.605573 40 H 5.921318 6.165144 7.505902 8.506505 8.338088 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726120 3.969151 4.899079 4.952540 4.021222 45 H 3.460110 4.490119 5.708639 6.124918 5.416836 46 H 3.319201 3.651102 4.734077 5.440771 5.224091 47 H 4.011040 4.727886 5.640798 5.965557 5.414583 48 H 2.674018 3.196309 3.933212 4.245556 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516393 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437025 4.934859 4.911509 0.000000 35 H 2.822060 7.124884 4.814846 3.506071 0.000000 36 H 7.851674 8.718848 8.589405 5.264571 5.207348 37 H 9.126943 8.298123 9.263304 5.657358 6.806073 38 H 11.029213 9.025863 10.875349 7.038975 8.934056 39 H 9.456478 7.310700 9.459434 5.028716 8.083657 40 H 7.142015 6.411372 7.557667 2.781538 5.630634 41 H 3.363022 5.300995 4.159844 3.175947 4.518454 42 H 3.383933 8.049195 4.813687 6.931871 6.047472 43 H 2.131760 8.058596 4.140115 6.556103 4.556136 44 H 2.785541 5.155753 2.705623 3.635896 2.578557 45 H 4.092609 4.583714 3.796956 2.550769 3.021595 46 H 4.245163 7.382246 6.227248 2.679912 3.059485 47 H 4.435594 8.574530 6.848999 3.916087 2.519365 48 H 3.077751 7.890653 5.746823 3.777898 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318193 0.000000 38 H 4.710389 2.458442 0.000000 39 H 6.280036 4.949500 4.293819 0.000000 40 H 4.740682 4.289743 4.949693 2.472886 0.000000 41 H 8.232531 8.831853 10.124665 7.389835 5.487344 42 H 11.088047 12.237953 13.925139 11.616251 9.525924 43 H 9.708400 11.138192 13.116502 11.561491 9.251065 44 H 6.066325 7.098780 9.049608 8.302120 6.116751 45 H 4.852519 5.510612 7.327860 6.672141 4.604487 46 H 5.807942 6.890385 8.470654 6.393390 4.055676 47 H 5.354484 6.961432 8.862497 7.537772 5.147891 48 H 6.693422 8.112298 9.930205 8.103180 5.716259 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951110 4.496251 0.000000 45 H 4.572981 7.182442 6.060082 1.771719 0.000000 46 H 3.492031 6.395895 6.057933 4.764044 4.401444 47 H 4.896174 6.880264 5.993622 4.925797 4.822363 48 H 3.557674 5.141863 4.557518 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724175 0.0653930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5205310716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000053 -0.000006 0.000001 Rot= 1.000000 0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1104 312. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1285 224. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000137 -0.000000516 -0.000000562 2 9 0.000000054 -0.000000086 -0.000000108 3 9 0.000000685 0.000000860 0.000000421 4 8 0.000000029 0.000000222 0.000000145 5 7 -0.000000013 0.000000260 0.000000550 6 7 -0.000000571 0.000000103 0.000000096 7 7 -0.000000539 0.000000839 0.000000665 8 7 -0.000000059 -0.000000349 -0.000000103 9 7 -0.000000330 -0.000000258 0.000000147 10 6 -0.000000583 0.000000072 0.000001053 11 6 -0.000000527 0.000000013 0.000000444 12 6 -0.000000221 0.000000123 0.000000264 13 6 0.000000285 0.000000102 -0.000000063 14 6 0.000000129 -0.000000194 -0.000000329 15 6 0.000000615 -0.000000054 -0.000000431 16 6 0.000000177 -0.000000306 -0.000000262 17 6 -0.000000141 -0.000000629 -0.000000413 18 6 -0.000000036 -0.000000349 -0.000000556 19 6 -0.000000510 -0.000000034 -0.000000138 20 6 -0.000000160 -0.000000372 -0.000000226 21 6 -0.000000386 -0.000000516 -0.000000342 22 6 -0.000000363 -0.000000569 -0.000000212 23 6 -0.000000239 -0.000000292 -0.000000039 24 6 -0.000000059 -0.000000065 0.000000095 25 6 -0.000000151 -0.000000056 -0.000000085 26 6 0.000000243 0.000000243 0.000000065 27 6 0.000000347 0.000000525 0.000000248 28 6 0.000000626 0.000000578 0.000000221 29 6 0.000000505 0.000000534 0.000000230 30 6 0.000000328 0.000000289 0.000000049 31 6 0.000000328 0.000000088 0.000000037 32 1 -0.000000501 0.000000492 0.000000899 33 1 -0.000000254 0.000000249 0.000000506 34 1 0.000000083 0.000000122 0.000000016 35 1 0.000000146 -0.000000232 -0.000000364 36 1 -0.000000314 -0.000000782 -0.000000593 37 1 -0.000000534 -0.000000715 -0.000000405 38 1 -0.000000611 -0.000000656 -0.000000263 39 1 0.000000003 0.000000140 0.000000099 40 1 0.000000114 0.000000060 -0.000000040 41 1 0.000000437 0.000000555 0.000000245 42 1 0.000000638 0.000000643 0.000000221 43 1 0.000000342 0.000000207 -0.000000021 44 1 -0.000000248 -0.000000132 0.000000058 45 1 -0.000000314 -0.000000131 0.000000023 46 1 0.000000530 0.000000086 -0.000000325 47 1 0.000000538 -0.000000191 -0.000000580 48 1 0.000000619 0.000000081 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001053 RMS 0.000000380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000076 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 138 DE= -2.50D-11 DEPred=-6.27D-11 R= 3.99D-01 Trust test= 3.99D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-9.34871291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64360 0.35640 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 -0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 -0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 -0.00000 0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 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0.00320 D25 3.13777 -0.00000 -0.00000 -0.00000 -0.00000 3.13777 D26 -0.00613 0.00000 0.00000 -0.00000 0.00000 -0.00612 D27 -3.12042 0.00000 0.00000 -0.00000 0.00000 -3.12042 D28 0.01198 -0.00000 -0.00000 0.00000 -0.00000 0.01197 D29 3.13968 -0.00000 -0.00000 0.00000 -0.00000 3.13967 D30 0.89624 0.00000 0.00000 -0.00000 0.00000 0.89624 D31 3.01448 0.00000 0.00000 -0.00000 0.00000 3.01448 D32 -1.15065 -0.00000 0.00000 -0.00000 0.00000 -1.15065 D33 3.02707 0.00000 0.00000 -0.00000 0.00000 3.02708 D34 -1.13788 0.00000 0.00000 -0.00000 0.00000 -1.13787 D35 0.98018 -0.00000 0.00000 -0.00000 0.00000 0.98018 D36 -1.16550 0.00000 0.00000 -0.00000 0.00000 -1.16550 D37 0.95274 0.00000 0.00000 -0.00000 0.00000 0.95274 D38 3.07079 -0.00000 0.00000 -0.00000 0.00000 3.07080 D39 -1.04190 -0.00000 0.00000 -0.00000 0.00000 -1.04190 D40 1.08789 -0.00000 0.00000 -0.00000 0.00000 1.08789 D41 -3.13039 0.00000 0.00000 -0.00000 0.00000 -3.13039 D42 3.12659 0.00000 0.00000 -0.00000 0.00000 3.12659 D43 -1.02681 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0.00000 0.00000 0.00000 -0.00027 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 -0.00000 0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 -0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 -0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.619137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972939 7.928239 6.664851 2 9 0 -2.016158 10.804511 2.820267 3 9 0 2.344732 9.414216 -0.075980 4 8 0 1.087828 8.427473 4.442855 5 7 0 1.127868 11.183931 5.098860 6 7 0 2.113248 10.903764 5.981207 7 7 0 2.743700 12.571497 4.596170 8 7 0 -0.486052 7.382806 6.488533 9 7 0 3.760024 4.253272 12.002144 10 6 0 3.054936 11.759040 5.639425 11 6 0 1.526700 12.177256 4.283523 12 6 0 -0.105705 10.428699 5.104394 13 6 0 -0.056821 9.192880 4.166631 14 6 0 -1.345883 8.330530 4.365790 15 6 0 -1.351016 7.105472 3.440809 16 6 0 -1.469448 7.876134 5.796980 17 6 0 -2.189792 7.236992 8.030587 18 6 0 -0.870081 7.019989 7.764935 19 6 0 2.981389 4.724872 11.288175 20 6 0 0.124258 6.439273 8.684719 21 6 0 -0.111607 6.383483 10.062088 22 6 0 0.818853 5.820866 10.917629 23 6 0 2.013434 5.307969 10.404199 24 6 0 2.264014 5.367363 9.031252 25 6 0 1.324908 5.929161 8.183014 26 6 0 0.055935 9.654893 2.717219 27 6 0 1.166446 9.314372 1.949501 28 6 0 1.262914 9.758367 0.642230 29 6 0 0.289381 10.541616 0.048757 30 6 0 -0.823598 10.889358 0.803613 31 6 0 -0.916901 10.443653 2.108416 32 1 0 3.998582 11.804310 6.164272 33 1 0 0.904285 12.576091 3.495499 34 1 0 0.953509 8.014724 5.316072 35 1 0 -2.208344 8.957937 4.130505 36 1 0 -2.739656 7.013104 8.931733 37 1 0 -1.023544 6.799204 10.475489 38 1 0 0.630494 5.783421 11.984222 39 1 0 3.191757 4.971241 8.635017 40 1 0 1.514499 5.971145 7.117729 41 1 0 1.950171 8.707151 2.381137 42 1 0 0.405457 10.868354 -0.977358 43 1 0 -1.620078 11.499967 0.395482 44 1 0 -0.926495 11.086844 4.818668 45 1 0 -0.258416 10.105057 6.133488 46 1 0 -0.459437 6.501165 3.614710 47 1 0 -2.233425 6.489525 3.627007 48 1 0 -1.363288 7.411818 2.393496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895835 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655784 4.232946 4.793051 0.000000 5 N 5.465206 3.901391 5.602822 2.833727 0.000000 6 N 5.932150 5.201287 6.241943 3.090312 1.352037 7 N 7.649787 5.378878 5.653015 4.465238 2.188366 8 N 2.552095 5.244566 7.431877 2.784462 4.357119 9 N 9.344777 12.672407 13.210581 9.039216 10.130035 10 C 7.215387 5.880032 6.218396 4.049770 2.082438 11 C 6.631110 4.071535 5.225786 3.778740 1.345561 12 C 4.111977 3.001384 5.819802 2.422202 1.446413 13 C 4.042791 2.872117 4.880184 1.404411 2.497364 14 C 2.845142 2.993074 5.875741 2.436860 3.846913 15 C 3.701625 3.809249 5.599702 2.949533 5.052507 16 C 1.736779 4.211307 7.169750 2.945724 4.263209 17 C 1.719411 6.317023 9.540368 5.003184 5.931292 18 C 2.541085 6.331339 8.806094 4.104952 5.332746 19 C 8.190891 11.560405 12.310129 8.009571 9.135787 20 C 3.986165 7.617644 9.514759 4.782763 6.031369 21 C 4.702628 8.695791 10.862751 6.098551 7.015287 22 C 6.074934 9.921758 11.666186 6.984944 7.919345 23 C 6.761098 10.196353 11.260780 6.791588 7.966039 24 C 6.291551 9.298322 9.966203 5.639244 7.112454 25 C 4.977210 7.980653 9.022008 4.504060 6.096183 26 C 5.266803 2.371879 3.619181 2.355671 3.026419 27 C 6.425760 3.620458 2.345400 2.647562 3.662676 28 C 7.587080 4.073153 1.343353 4.030718 4.681027 29 C 7.825930 3.614677 2.347564 4.941176 5.159377 30 C 6.909559 2.344417 3.603893 4.791504 4.726958 31 C 5.596043 1.358424 4.058273 3.678795 3.697546 32 H 7.992284 6.954069 6.883932 4.778996 3.124255 33 H 6.832290 3.481871 4.982751 4.259367 2.135149 34 H 4.152550 4.778167 5.741803 0.975147 3.181424 35 H 2.840387 2.272332 6.215561 3.353163 4.125903 36 H 2.455737 7.228294 10.618626 6.066308 6.858897 37 H 4.426717 8.696562 11.380556 6.595591 7.263784 38 H 6.773528 10.779341 12.711009 8.004523 8.764765 39 H 7.115396 9.744780 9.815239 5.826343 7.440535 40 H 4.916545 7.368524 8.018321 3.656576 5.603433 41 H 6.572208 4.508162 2.587091 2.252229 3.767842 42 H 8.857832 4.504469 2.586076 5.983497 6.127143 43 H 7.341149 2.553452 4.504704 5.757969 5.456451 44 H 4.192029 2.293618 6.120146 3.357229 2.075655 45 H 3.519875 3.815276 6.768392 2.735855 2.038678 46 H 4.202094 4.644707 5.474524 2.605862 5.162416 47 H 3.441697 4.395127 6.574607 3.930899 5.958364 48 H 4.593707 3.481197 4.884395 3.352521 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405778 6.398035 0.000000 9 N 9.120997 11.183659 7.630403 0.000000 10 C 1.317228 1.358431 5.693067 9.864983 0.000000 11 C 2.201806 1.316914 5.648008 11.285139 2.085397 12 C 2.432743 3.601248 3.367190 10.032882 3.470694 13 C 3.305905 4.409363 2.975203 10.018148 4.293872 14 C 4.603986 5.896063 2.478614 10.050285 5.722240 15 C 5.734262 6.926687 3.180204 10.370836 6.775103 16 C 4.694272 6.421759 1.299494 8.886876 5.964213 17 C 6.013428 8.036884 2.302590 7.750881 7.326237 18 C 5.212067 7.343005 1.381418 6.859047 6.510158 19 C 8.191231 10.315471 6.490325 1.156906 9.021824 20 C 5.585404 7.821885 2.466975 5.385416 6.794308 21 C 6.483557 8.736164 3.729497 4.826090 7.647455 22 C 7.202747 9.446528 4.874353 3.504855 8.253570 23 C 7.133424 9.328736 5.087713 2.591600 8.087281 24 C 6.322756 8.473464 4.253269 3.507912 7.278983 25 C 5.496918 7.681083 2.874705 4.829508 6.591687 26 C 4.055346 4.388749 4.436095 11.362554 4.686228 27 C 4.435905 4.483464 5.202356 11.549762 4.812311 28 C 5.526271 5.073467 6.548392 12.868150 5.673270 29 C 6.217042 5.551853 7.214575 13.945326 6.354997 30 C 5.952541 5.471626 6.687912 13.800519 6.259748 31 C 4.938827 4.910870 5.360956 12.572999 5.474830 32 H 2.097375 2.149941 6.306092 9.547557 1.080732 33 H 3.230636 2.143582 6.153170 12.238773 3.144724 34 H 3.183386 4.948457 1.961204 8.168758 4.305863 35 H 5.087975 6.147959 3.317774 10.941572 6.150214 36 H 6.884294 8.930847 3.344343 7.699996 8.181717 37 H 6.847294 9.059684 4.065133 5.629828 8.038749 38 H 8.028241 10.253142 5.831578 3.483624 9.046679 39 H 6.587921 8.618406 4.893804 3.489406 7.420681 40 H 5.097147 7.171739 2.528019 5.643667 6.169122 41 H 4.220450 4.524293 4.955782 10.755295 4.599019 42 H 7.165154 6.279514 8.287543 14.949244 7.182958 43 H 6.744888 6.151140 7.440585 14.702881 7.030065 44 H 3.259609 3.965354 4.086849 10.966471 4.120350 45 H 2.507171 4.178441 2.754728 9.210449 3.736048 46 H 5.621556 6.933418 3.006137 9.654322 6.640448 47 H 6.627317 7.918424 3.469812 10.538746 7.732036 48 H 6.095216 6.952798 4.188045 11.338028 6.996792 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380489 1.552108 0.000000 14 C 4.801646 2.546741 1.563646 0.000000 15 C 5.891894 3.919458 2.561060 1.535051 0.000000 16 C 5.455924 2.975745 2.527325 1.506669 2.481831 17 C 7.229039 4.805519 4.827547 3.916471 4.667644 18 C 6.667998 4.391134 4.281429 3.673976 4.351629 19 C 10.330503 8.961191 8.939250 8.924431 9.274596 20 C 7.366263 5.365365 5.294172 4.938757 5.488064 21 C 8.345278 6.398636 6.530859 6.145099 6.774861 22 C 9.214993 7.475335 7.596923 7.342417 7.890587 23 C 9.213397 7.668152 7.634509 7.542100 7.939732 24 C 8.334219 6.830294 6.609492 6.601383 6.880590 25 C 7.367865 5.636524 5.356526 5.241269 5.570708 26 C 3.313423 2.514659 1.525440 2.537088 3.000441 27 C 3.711273 3.579587 2.535115 3.621904 3.666177 28 C 4.379455 4.715228 3.805638 4.765442 4.658597 29 C 4.705266 5.072309 4.346934 5.118570 5.099413 30 C 4.392306 4.384552 3.843940 4.416954 4.642281 31 C 3.702385 3.103892 2.557425 3.121707 3.620384 32 H 3.128339 4.456548 5.220770 6.623066 7.623289 33 H 1.080487 2.867039 3.580540 4.883180 5.917520 34 H 4.326821 2.644621 1.931329 2.507982 3.107118 35 H 4.933354 2.744574 2.164613 1.092171 2.154604 36 H 8.153288 5.766499 5.886868 4.952378 5.664547 37 H 8.588808 6.547085 6.816591 6.306924 7.048954 38 H 10.049133 8.333825 8.556374 8.272505 8.869279 39 H 8.581058 7.288512 6.952838 7.078227 7.222986 40 H 6.822660 5.152511 4.643016 4.617537 4.797667 41 H 3.979953 3.821843 2.729824 3.865833 3.819178 42 H 5.535999 6.119011 5.429691 6.169033 6.063389 43 H 5.047554 5.061106 4.689136 5.087618 5.353317 44 H 2.737434 1.090178 2.183709 2.824580 4.234387 45 H 3.301971 1.089541 2.177437 2.730621 4.176339 46 H 6.050625 4.215426 2.777057 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885035 4.246417 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432364 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739097 6.607854 5.702157 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718356 3.028915 2.501466 3.717648 1.398531 22 C 5.973398 4.403677 3.772250 2.452564 2.418837 23 C 6.320791 5.198295 4.267480 1.434696 2.793823 24 C 5.540143 4.932873 3.762616 2.453798 2.418188 25 C 4.158400 3.753235 2.486498 3.719713 1.397671 26 C 3.869846 6.254712 5.768853 10.311386 6.779082 27 C 4.880529 7.249789 6.575022 10.562592 7.396994 28 C 6.130257 8.536177 7.923466 11.900645 8.774654 29 C 6.575739 8.987572 8.560702 12.938544 9.562235 30 C 5.867739 8.211907 7.964558 12.743816 9.100194 31 C 4.528021 6.853834 6.612101 11.496482 7.769610 32 H 6.742761 7.914512 7.011115 8.798153 7.081432 33 H 5.746392 7.658088 7.228190 11.255300 8.074465 34 H 2.474105 4.225375 3.211216 7.113468 3.810182 35 H 2.119766 4.262938 4.330783 9.802265 5.703120 36 H 3.490691 1.079139 2.203809 6.596907 2.931262 37 H 4.821520 2.743964 2.723857 4.582881 2.157279 38 H 6.860843 5.069331 4.645773 2.670527 3.401931 39 H 6.182207 5.870267 4.631731 2.672864 3.401050 40 H 3.778531 4.019633 2.684245 4.593210 2.146479 41 H 4.904321 7.156601 6.307584 9.811079 6.943513 42 H 7.639392 10.053118 9.636628 13.957832 10.632571 43 H 6.506231 8.763125 8.656879 13.628139 9.867360 44 H 3.400081 5.170465 5.022249 9.879310 6.135988 45 H 2.558893 3.943982 3.543078 8.124871 4.482544 46 H 2.770012 4.799535 4.202640 8.595148 5.103874 47 H 2.686099 4.466780 4.388912 9.434075 5.580470 48 H 3.436651 5.700041 5.408248 10.257252 6.537441 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781852 2.419209 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042220 9.084521 9.045287 7.945158 6.735450 27 C 8.719954 9.630821 9.394177 8.181365 7.095171 28 C 10.100143 11.012943 10.754783 9.521492 8.457546 29 C 10.849778 11.861627 11.730243 10.552596 9.408146 30 C 10.321299 11.431560 11.461758 10.378816 9.147415 31 C 8.966292 10.098774 10.187352 9.154922 7.893484 32 H 7.840408 8.276876 8.007511 7.256900 6.763226 33 H 9.082980 10.036352 10.088902 9.190167 8.144409 34 H 5.130311 6.017357 5.859949 4.746420 3.564669 35 H 6.797632 8.066609 8.396721 7.543973 6.170915 36 H 2.929294 4.245963 5.259991 5.268309 4.272726 37 H 1.084136 2.132383 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865640 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865972 3.389635 2.141937 1.082839 41 H 8.285371 9.081971 8.713665 7.448269 6.462968 42 H 11.926894 12.928215 12.768841 11.570973 10.447652 43 H 11.040705 12.203120 12.317373 11.281469 10.017609 44 H 7.090776 8.244640 8.557846 7.787020 6.556625 45 H 5.413462 6.511743 6.812659 6.099626 4.913815 46 H 6.457827 7.445096 7.323658 6.167789 4.937660 47 H 6.776697 7.932003 8.084690 7.119836 5.808007 48 H 7.837824 8.941684 8.944261 7.835619 6.553106 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660975 5.655536 6.493282 7.263064 7.268234 33 H 3.139875 3.619067 4.026081 4.049350 3.616199 34 H 3.201536 3.615000 4.998082 5.879699 5.637722 35 H 2.758638 4.033984 4.985817 5.040569 4.088535 36 H 7.308527 8.324964 9.605878 10.026601 9.206680 37 H 8.337325 9.155031 10.520338 11.155544 10.503072 38 H 10.059611 10.651314 12.034988 12.853486 12.377035 39 H 8.172534 8.225618 9.514286 10.638455 10.605567 40 H 5.921309 6.165135 7.505893 8.506497 8.338080 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726122 3.969153 4.899081 4.952543 4.021225 45 H 3.460110 4.490118 5.708638 6.124918 5.416837 46 H 3.319202 3.651103 4.734078 5.440771 5.224090 47 H 4.011040 4.727887 5.640799 5.965557 5.414583 48 H 2.674019 3.196310 3.933212 4.245556 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516390 0.000000 33 H 3.128580 4.158445 0.000000 34 H 4.437025 4.934864 4.911515 0.000000 35 H 2.822059 7.124884 4.814844 3.506071 0.000000 36 H 7.851672 8.718850 8.589398 5.264571 5.207347 37 H 9.126954 8.298158 9.263326 5.657368 6.806079 38 H 11.029222 9.025904 10.875373 7.038983 8.934060 39 H 9.456473 7.310703 9.459435 5.028711 8.083654 40 H 7.142006 6.411363 7.557660 2.781527 5.630630 41 H 3.363022 5.300990 4.159853 3.175946 4.518454 42 H 3.383933 8.049189 4.813694 6.931870 6.047471 43 H 2.131760 8.058593 4.140116 6.556102 4.556135 44 H 2.785543 5.155753 2.705621 3.635897 2.578555 45 H 4.092610 4.583715 3.796955 2.550769 3.021597 46 H 4.245163 7.382246 6.227253 2.679909 3.059485 47 H 4.435593 8.574531 6.849000 3.916085 2.519365 48 H 3.077751 7.890652 5.746826 3.777896 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318184 0.000000 38 H 4.710384 2.458441 0.000000 39 H 6.280040 4.949500 4.293819 0.000000 40 H 4.740687 4.289743 4.949693 2.472886 0.000000 41 H 8.232531 8.831861 10.124672 7.389828 5.487335 42 H 11.088046 12.237962 13.925148 11.616245 9.525915 43 H 9.708397 11.138203 13.116512 11.561486 9.251057 44 H 6.066318 7.098796 9.049623 8.302115 6.116740 45 H 4.852515 5.510631 7.327878 6.672136 4.604475 46 H 5.807944 6.890380 8.470646 6.393385 4.055674 47 H 5.354486 6.961423 8.862486 7.537768 5.147892 48 H 6.693423 8.112296 9.930200 8.103175 5.716256 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458666 5.951113 4.496254 0.000000 45 H 4.572979 7.182442 6.060084 1.771719 0.000000 46 H 3.492032 6.395895 6.057932 4.764043 4.401442 47 H 4.896176 6.880263 5.993620 4.925796 4.822363 48 H 3.557675 5.141862 4.557517 4.424710 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724174 0.0653930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5203357045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3365. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2035 89. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3365. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2791 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000041 -0.000000689 -0.000000602 2 9 0.000000078 -0.000000074 -0.000000076 3 9 0.000000647 0.000000856 0.000000435 4 8 0.000000001 0.000000191 0.000000101 5 7 -0.000000105 -0.000000050 0.000000379 6 7 -0.000000619 0.000000297 0.000000565 7 7 -0.000000542 0.000000444 0.000000701 8 7 0.000000099 -0.000000142 -0.000000123 9 7 -0.000000370 -0.000000099 0.000000101 10 6 -0.000000544 0.000000259 0.000000677 11 6 -0.000000221 0.000000499 0.000000553 12 6 -0.000000296 0.000000025 0.000000273 13 6 0.000000258 0.000000044 -0.000000090 14 6 0.000000153 -0.000000177 -0.000000285 15 6 0.000000643 -0.000000048 -0.000000419 16 6 0.000000065 -0.000000214 -0.000000397 17 6 -0.000000239 -0.000000714 -0.000000431 18 6 -0.000000163 -0.000000368 -0.000000409 19 6 -0.000000222 -0.000000311 0.000000127 20 6 -0.000000180 -0.000000402 -0.000000170 21 6 -0.000000397 -0.000000439 -0.000000351 22 6 -0.000000420 -0.000000422 -0.000000148 23 6 -0.000000341 -0.000000192 -0.000000107 24 6 -0.000000031 -0.000000133 -0.000000042 25 6 -0.000000228 -0.000000147 -0.000000112 26 6 0.000000217 0.000000236 0.000000080 27 6 0.000000356 0.000000491 0.000000186 28 6 0.000000645 0.000000575 0.000000159 29 6 0.000000529 0.000000549 0.000000270 30 6 0.000000362 0.000000323 0.000000029 31 6 0.000000247 0.000000120 0.000000022 32 1 -0.000000592 0.000000450 0.000000881 33 1 -0.000000296 0.000000209 0.000000467 34 1 0.000000075 0.000000113 0.000000079 35 1 0.000000169 -0.000000219 -0.000000371 36 1 -0.000000297 -0.000000824 -0.000000621 37 1 -0.000000499 -0.000000650 -0.000000415 38 1 -0.000000543 -0.000000569 -0.000000226 39 1 0.000000008 0.000000060 0.000000097 40 1 0.000000073 -0.000000026 -0.000000116 41 1 0.000000439 0.000000504 0.000000241 42 1 0.000000647 0.000000658 0.000000233 43 1 0.000000369 0.000000234 -0.000000008 44 1 -0.000000247 -0.000000087 0.000000023 45 1 -0.000000317 -0.000000130 0.000000083 46 1 0.000000531 0.000000073 -0.000000331 47 1 0.000000519 -0.000000195 -0.000000576 48 1 0.000000617 0.000000108 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000881 RMS 0.000000371 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 0.000000076 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 139 DE= 1.18D-11 DEPred=-1.62D-11 R=-7.30D-01 Trust test=-7.30D-01 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.45973468D-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: 0.42460 0.57540 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 -0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.86977 -0.00000 -0.00000 0.00000 -0.00000 1.86977 A3 1.90964 0.00000 -0.00000 0.00000 0.00000 1.90964 A4 2.10700 -0.00000 -0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 0.00000 -0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 -0.00000 0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 0.00000 0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 -0.00000 -0.00000 0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 -0.00000 0.00000 0.00000 1.85277 A18 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 -0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 -0.00000 0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 0.00000 -0.00000 1.91267 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 -0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 0.00000 -0.00000 0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 -0.00000 -0.00000 1.93297 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.550450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972939 7.928234 6.664849 2 9 0 -2.016158 10.804511 2.820268 3 9 0 2.344733 9.414220 -0.075979 4 8 0 1.087828 8.427471 4.442854 5 7 0 1.127868 11.183930 5.098860 6 7 0 2.113248 10.903762 5.981207 7 7 0 2.743697 12.571499 4.596173 8 7 0 -0.486052 7.382804 6.488532 9 7 0 3.760024 4.253276 12.002147 10 6 0 3.054934 11.759041 5.639426 11 6 0 1.526697 12.177257 4.283525 12 6 0 -0.105706 10.428697 5.104395 13 6 0 -0.056821 9.192878 4.166631 14 6 0 -1.345882 8.330528 4.365788 15 6 0 -1.351015 7.105471 3.440807 16 6 0 -1.469447 7.876131 5.796979 17 6 0 -2.189792 7.236987 8.030585 18 6 0 -0.870081 7.019986 7.764934 19 6 0 2.981389 4.724875 11.288176 20 6 0 0.124258 6.439272 8.684719 21 6 0 -0.111602 6.383495 10.062089 22 6 0 0.818859 5.820880 10.917630 23 6 0 2.013434 5.307971 10.404200 24 6 0 2.264009 5.367351 9.031251 25 6 0 1.324903 5.929148 8.183013 26 6 0 0.055935 9.654894 2.717219 27 6 0 1.166446 9.314374 1.949501 28 6 0 1.262914 9.758370 0.642231 29 6 0 0.289382 10.541620 0.048758 30 6 0 -0.823597 10.889362 0.803615 31 6 0 -0.916901 10.443655 2.108417 32 1 0 3.998581 11.804312 6.164273 33 1 0 0.904282 12.576091 3.495502 34 1 0 0.953509 8.014722 5.316071 35 1 0 -2.208344 8.957935 4.130504 36 1 0 -2.739656 7.013097 8.931730 37 1 0 -1.023534 6.799226 10.475489 38 1 0 0.630504 5.783445 11.984225 39 1 0 3.191748 4.971220 8.635015 40 1 0 1.514489 5.971122 7.117726 41 1 0 1.950171 8.707152 2.381137 42 1 0 0.405458 10.868360 -0.977356 43 1 0 -1.620078 11.499971 0.395484 44 1 0 -0.926495 11.086842 4.818670 45 1 0 -0.258415 10.105055 6.133489 46 1 0 -0.459436 6.501164 3.614707 47 1 0 -2.233424 6.489523 3.627004 48 1 0 -1.363286 7.411819 2.393494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895835 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655784 4.232946 4.793051 0.000000 5 N 5.465207 3.901390 5.602820 2.833728 0.000000 6 N 5.932152 5.201286 6.241940 3.090312 1.352037 7 N 7.649788 5.378876 5.653016 4.465241 2.188366 8 N 2.552095 5.244565 7.431877 2.784461 4.357118 9 N 9.344777 12.672405 13.210583 9.039217 10.130033 10 C 7.215388 5.880030 6.218395 4.049772 2.082438 11 C 6.631110 4.071533 5.225785 3.778741 1.345561 12 C 4.111977 3.001384 5.819802 2.422202 1.446413 13 C 4.042791 2.872117 4.880184 1.404411 2.497364 14 C 2.845142 2.993075 5.875741 2.436859 3.846913 15 C 3.701624 3.809250 5.599702 2.949532 5.052507 16 C 1.736779 4.211307 7.169751 2.945723 4.263209 17 C 1.719411 6.317023 9.540369 5.003185 5.931293 18 C 2.541085 6.331338 8.806094 4.104952 5.332745 19 C 8.190891 11.560404 12.310131 8.009571 9.135785 20 C 3.986165 7.617643 9.514760 4.782763 6.031368 21 C 4.702628 8.695786 10.862748 6.098547 7.015276 22 C 6.074934 9.921753 11.666183 6.984940 7.919336 23 C 6.761098 10.196352 11.260781 6.791588 7.966037 24 C 6.291550 9.298325 9.966208 5.639249 7.112461 25 C 4.977209 7.980657 9.022013 4.504066 6.096192 26 C 5.266803 2.371879 3.619181 2.355671 3.026418 27 C 6.425760 3.620458 2.345400 2.647562 3.662675 28 C 7.587080 4.073153 1.343353 4.030718 4.681026 29 C 7.825930 3.614677 2.347564 4.941176 5.159375 30 C 6.909559 2.344417 3.603893 4.791504 4.726956 31 C 5.596044 1.358424 4.058273 3.678794 3.697545 32 H 7.992286 6.954068 6.883930 4.778998 3.124255 33 H 6.832289 3.481868 4.982751 4.259368 2.135149 34 H 4.152550 4.778167 5.741803 0.975147 3.181424 35 H 2.840387 2.272333 6.215561 3.353163 4.125903 36 H 2.455738 7.228294 10.618626 6.066308 6.858898 37 H 4.426717 8.696553 11.380549 6.595583 7.263766 38 H 6.773528 10.779334 12.711004 8.004517 8.764751 39 H 7.115395 9.744786 9.815249 5.826351 7.440548 40 H 4.916543 7.368532 8.018331 3.656588 5.603451 41 H 6.572208 4.508162 2.587091 2.252229 3.767842 42 H 8.857833 4.504469 2.586076 5.983497 6.127141 43 H 7.341149 2.553452 4.504704 5.757969 5.456449 44 H 4.192029 2.293618 6.120146 3.357229 2.075654 45 H 3.519876 3.815277 6.768392 2.735855 2.038678 46 H 4.202094 4.644709 5.474525 2.605861 5.162416 47 H 3.441697 4.395128 6.574606 3.930899 5.958364 48 H 4.593707 3.481198 4.884395 3.352520 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405778 6.398035 0.000000 9 N 9.120995 11.183658 7.630403 0.000000 10 C 1.317228 1.358431 5.693067 9.864982 0.000000 11 C 2.201806 1.316914 5.648007 11.285138 2.085397 12 C 2.432743 3.601248 3.367189 10.032879 3.470694 13 C 3.305905 4.409363 2.975203 10.018148 4.293872 14 C 4.603986 5.896064 2.478615 10.050285 5.722241 15 C 5.734262 6.926687 3.180205 10.370838 6.775104 16 C 4.694272 6.421760 1.299494 8.886876 5.964213 17 C 6.013430 8.036885 2.302590 7.750880 7.326238 18 C 5.212067 7.343005 1.381418 6.859047 6.510159 19 C 8.191229 10.315470 6.490325 1.156906 9.021822 20 C 5.585403 7.821885 2.466975 5.385415 6.794308 21 C 6.483546 8.736153 3.729496 4.826090 7.647444 22 C 7.202737 9.446517 4.874352 3.504855 8.253559 23 C 7.133422 9.328735 5.087713 2.591600 8.087280 24 C 6.322764 8.473474 4.253270 3.507912 7.278993 25 C 5.496928 7.681095 2.874707 4.829508 6.591699 26 C 4.055345 4.388749 4.436095 11.362554 4.686227 27 C 4.435903 4.483465 5.202356 11.549763 4.812311 28 C 5.526269 5.073467 6.548392 12.868151 5.673269 29 C 6.217039 5.551851 7.214576 13.945326 6.354995 30 C 5.952539 5.471624 6.687912 13.800519 6.259746 31 C 4.938825 4.910868 5.360955 12.572999 5.474828 32 H 2.097375 2.149941 6.306092 9.547556 1.080732 33 H 3.230636 2.143582 6.153169 12.238771 3.144724 34 H 3.183386 4.948458 1.961204 8.168758 4.305865 35 H 5.087975 6.147959 3.317774 10.941572 6.150214 36 H 6.884296 8.930848 3.344343 7.699994 8.181719 37 H 6.847276 9.059665 4.065130 5.629828 8.038729 38 H 8.028226 10.253125 5.831577 3.483624 9.046661 39 H 6.587937 8.618424 4.893806 3.489406 7.420700 40 H 5.097168 7.171761 2.528022 5.643668 6.169145 41 H 4.220449 4.524295 4.955782 10.755297 4.599020 42 H 7.165151 6.279511 8.287543 14.949245 7.182955 43 H 6.744885 6.151137 7.440585 14.702880 7.030062 44 H 3.259609 3.965353 4.086848 10.966468 4.120349 45 H 2.507171 4.178440 2.754727 9.210445 3.736048 46 H 5.621556 6.933419 3.006138 9.654324 6.640449 47 H 6.627317 7.918424 3.469813 10.538750 7.732037 48 H 6.095214 6.952798 4.188045 11.338029 6.996792 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380489 1.552108 0.000000 14 C 4.801646 2.546742 1.563647 0.000000 15 C 5.891894 3.919458 2.561060 1.535051 0.000000 16 C 5.455924 2.975745 2.527324 1.506669 2.481832 17 C 7.229039 4.805519 4.827547 3.916471 4.667644 18 C 6.667997 4.391133 4.281429 3.673976 4.351629 19 C 10.330501 8.961188 8.939250 8.924431 9.274598 20 C 7.366262 5.365363 5.294172 4.938757 5.488065 21 C 8.345268 6.398627 6.530854 6.145098 6.774863 22 C 9.214983 7.475326 7.596919 7.342416 7.890590 23 C 9.213396 7.668150 7.634509 7.542100 7.939733 24 C 8.334227 6.830298 6.609496 6.601384 6.880590 25 C 7.367875 5.636530 5.356530 5.241271 5.570708 26 C 3.313423 2.514659 1.525440 2.537089 3.000441 27 C 3.711273 3.579587 2.535115 3.621904 3.666177 28 C 4.379454 4.715227 3.805638 4.765442 4.658598 29 C 4.705264 5.072308 4.346934 5.118571 5.099414 30 C 4.392304 4.384551 3.843940 4.416955 4.642282 31 C 3.702383 3.103892 2.557425 3.121707 3.620385 32 H 3.128339 4.456548 5.220770 6.623066 7.623290 33 H 1.080486 2.867039 3.580539 4.883180 5.917520 34 H 4.326822 2.644620 1.931329 2.507982 3.107118 35 H 4.933353 2.744575 2.164613 1.092171 2.154604 36 H 8.153289 5.766499 5.886868 4.952379 5.664547 37 H 8.588790 6.547070 6.816582 6.306920 7.048956 38 H 10.049118 8.333812 8.556367 8.272503 8.869282 39 H 8.581073 7.288521 6.952845 7.078230 7.222985 40 H 6.822679 5.152525 4.643026 4.617541 4.797666 41 H 3.979955 3.821843 2.729824 3.865832 3.819177 42 H 5.535996 6.119010 5.429691 6.169033 6.063390 43 H 5.047551 5.061106 4.689136 5.087619 5.353318 44 H 2.737433 1.090178 2.183709 2.824580 4.234387 45 H 3.301971 1.089541 2.177438 2.730622 4.176340 46 H 6.050626 4.215426 2.777057 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885034 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718355 3.028916 2.501466 3.717648 1.398531 22 C 5.973397 4.403677 3.772250 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540144 4.932871 3.762616 2.453798 2.418188 25 C 4.158401 3.753233 2.486498 3.719713 1.397670 26 C 3.869846 6.254712 5.768853 10.311386 6.779081 27 C 4.880529 7.249789 6.575022 10.562593 7.396994 28 C 6.130257 8.536178 7.923466 11.900647 8.774655 29 C 6.575740 8.987572 8.560702 12.938545 9.562235 30 C 5.867739 8.211907 7.964558 12.743816 9.100194 31 C 4.528021 6.853834 6.612101 11.496481 7.769610 32 H 6.742762 7.914514 7.011116 8.798153 7.081432 33 H 5.746391 7.658087 7.228189 11.255298 8.074464 34 H 2.474105 4.225376 3.211216 7.113469 3.810182 35 H 2.119766 4.262938 4.330782 9.802265 5.703119 36 H 3.490691 1.079139 2.203809 6.596905 2.931261 37 H 4.821517 2.743967 2.723857 4.582881 2.157279 38 H 6.860841 5.069332 4.645773 2.670527 3.401931 39 H 6.182208 5.870265 4.631731 2.672864 3.401049 40 H 3.778533 4.019630 2.684244 4.593210 2.146479 41 H 4.904321 7.156602 6.307584 9.811080 6.943514 42 H 7.639392 10.053118 9.636628 13.957833 10.632572 43 H 6.506231 8.763125 8.656878 13.628139 9.867360 44 H 3.400080 5.170464 5.022247 9.879306 6.135986 45 H 2.558894 3.943983 3.543077 8.124867 4.482541 46 H 2.770012 4.799536 4.202640 8.595150 5.103875 47 H 2.686100 4.466781 4.388913 9.434078 5.580472 48 H 3.436651 5.700042 5.408249 10.257254 6.537442 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042216 9.084517 9.045287 7.945163 6.735455 27 C 8.719950 9.630818 9.394178 8.181370 7.095176 28 C 10.100139 11.012940 10.754784 9.521497 8.457552 29 C 10.849773 11.861624 11.730244 10.552601 9.408151 30 C 10.321294 11.431556 11.461758 10.378820 9.147419 31 C 8.966287 10.098769 10.187351 9.154926 7.893489 32 H 7.840397 8.276865 8.007511 7.256912 6.763240 33 H 9.082969 10.036342 10.088900 9.190175 8.144417 34 H 5.130307 6.017353 5.859949 4.746425 3.564675 35 H 6.797630 8.066608 8.396720 7.543975 6.170917 36 H 2.929296 4.245964 5.259990 5.268306 4.272723 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285368 9.081969 8.713666 7.448274 6.462974 42 H 11.926890 12.928211 12.768842 11.570977 10.447657 43 H 11.040701 12.203116 12.317372 11.281473 10.017613 44 H 7.090766 8.244631 8.557843 7.787023 6.556630 45 H 5.413451 6.511734 6.812656 6.099630 4.913821 46 H 6.457829 7.445099 7.323660 6.167789 4.937659 47 H 6.776702 7.932008 8.084693 7.119836 5.808006 48 H 7.837826 8.941686 8.944262 7.835620 6.553106 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660974 5.655535 6.493281 7.263062 7.268231 33 H 3.139874 3.619067 4.026080 4.049347 3.616196 34 H 3.201536 3.615000 4.998082 5.879699 5.637722 35 H 2.758638 4.033984 4.985817 5.040569 4.088535 36 H 7.308527 8.324964 9.605878 10.026601 9.206680 37 H 8.337317 9.155023 10.520331 11.155536 10.503063 38 H 10.059604 10.651308 12.034983 12.853480 12.377028 39 H 8.172541 8.225626 9.514295 10.638463 10.605575 40 H 5.921319 6.165145 7.505903 8.506506 8.338089 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726122 3.969153 4.899081 4.952543 4.021225 45 H 3.460110 4.490118 5.708638 6.124918 5.416837 46 H 3.319203 3.651103 4.734079 5.440773 5.224092 47 H 4.011040 4.727886 5.640799 5.965558 5.414583 48 H 2.674018 3.196309 3.933212 4.245557 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516388 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934866 4.911515 0.000000 35 H 2.822060 7.124885 4.814843 3.506071 0.000000 36 H 7.851673 8.718853 8.589398 5.264571 5.207347 37 H 9.126945 8.298139 9.263308 5.657361 6.806074 38 H 11.029216 9.025886 10.875358 7.038978 8.934057 39 H 9.456480 7.310724 9.459448 5.028718 8.083657 40 H 7.142015 6.411388 7.557677 2.781540 5.630634 41 H 3.363022 5.300991 4.159854 3.175946 4.518454 42 H 3.383933 8.049186 4.813691 6.931870 6.047471 43 H 2.131760 8.058590 4.140113 6.556102 4.556136 44 H 2.785543 5.155753 2.705620 3.635896 2.578556 45 H 4.092610 4.583714 3.796954 2.550769 3.021598 46 H 4.245164 7.382247 6.227253 2.679909 3.059485 47 H 4.435594 8.574532 6.848999 3.916085 2.519365 48 H 3.077752 7.890652 5.746825 3.777895 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318191 0.000000 38 H 4.710387 2.458442 0.000000 39 H 6.280036 4.949500 4.293819 0.000000 40 H 4.740683 4.289742 4.949693 2.472886 0.000000 41 H 8.232532 8.831854 10.124667 7.389838 5.487346 42 H 11.088046 12.237954 13.925142 11.616254 9.525925 43 H 9.708398 11.138194 13.116505 11.561493 9.251066 44 H 6.066318 7.098780 9.049610 8.302123 6.116752 45 H 4.852516 5.510615 7.327864 6.672144 4.604488 46 H 5.807944 6.890383 8.470650 6.393384 4.055671 47 H 5.354486 6.961430 8.862493 7.537766 5.147886 48 H 6.693423 8.112297 9.930203 8.103175 5.716255 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458666 5.951113 4.496254 0.000000 45 H 4.572979 7.182442 6.060084 1.771719 0.000000 46 H 3.492032 6.395896 6.057934 4.764044 4.401443 47 H 4.896175 6.880264 5.993621 4.925796 4.822364 48 H 3.557673 5.141863 4.557518 4.424710 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724174 0.0653930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5203465929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000011 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3497 3355. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2036 60. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000053 -0.000000642 -0.000000586 2 9 0.000000098 -0.000000084 -0.000000083 3 9 0.000000674 0.000000847 0.000000417 4 8 0.000000098 0.000000193 0.000000126 5 7 -0.000000235 -0.000000187 0.000000351 6 7 -0.000000597 0.000000428 0.000000581 7 7 -0.000000353 0.000000312 0.000000732 8 7 0.000000057 -0.000000172 -0.000000196 9 7 -0.000000358 -0.000000132 0.000000104 10 6 -0.000000474 0.000000364 0.000000627 11 6 -0.000000311 0.000000546 0.000000729 12 6 -0.000000216 -0.000000021 0.000000142 13 6 0.000000142 0.000000046 -0.000000050 14 6 0.000000187 -0.000000129 -0.000000276 15 6 0.000000565 -0.000000048 -0.000000397 16 6 0.000000024 -0.000000278 -0.000000397 17 6 -0.000000223 -0.000000659 -0.000000479 18 6 -0.000000158 -0.000000395 -0.000000345 19 6 -0.000000360 -0.000000214 0.000000012 20 6 -0.000000180 -0.000000371 -0.000000222 21 6 -0.000000390 -0.000000534 -0.000000282 22 6 -0.000000385 -0.000000510 -0.000000205 23 6 -0.000000301 -0.000000229 -0.000000090 24 6 -0.000000054 -0.000000075 0.000000053 25 6 -0.000000087 -0.000000114 -0.000000084 26 6 0.000000211 0.000000248 0.000000064 27 6 0.000000400 0.000000481 0.000000187 28 6 0.000000605 0.000000589 0.000000208 29 6 0.000000535 0.000000537 0.000000221 30 6 0.000000361 0.000000307 0.000000046 31 6 0.000000211 0.000000136 0.000000027 32 1 -0.000000608 0.000000449 0.000000862 33 1 -0.000000322 0.000000263 0.000000433 34 1 0.000000098 0.000000098 0.000000085 35 1 0.000000153 -0.000000216 -0.000000364 36 1 -0.000000301 -0.000000802 -0.000000614 37 1 -0.000000536 -0.000000696 -0.000000399 38 1 -0.000000589 -0.000000620 -0.000000247 39 1 0.000000017 0.000000124 0.000000095 40 1 0.000000110 0.000000027 -0.000000106 41 1 0.000000441 0.000000527 0.000000249 42 1 0.000000641 0.000000651 0.000000234 43 1 0.000000351 0.000000226 -0.000000004 44 1 -0.000000281 -0.000000089 0.000000021 45 1 -0.000000325 -0.000000151 0.000000078 46 1 0.000000552 0.000000071 -0.000000327 47 1 0.000000545 -0.000000191 -0.000000583 48 1 0.000000621 0.000000088 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000862 RMS 0.000000371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000050 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 140 DE= -1.18D-11 DEPred=-1.55D-11 R= 7.63D-01 Trust test= 7.63D-01 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-4.53404790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 -0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20805 0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91267 A26 1.92729 -0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 -0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 -0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 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2.09652 A59 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 -0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A71 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 -0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 -0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 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 0.000034 0.000004 NO Predicted change in Energy=-1.680488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972957 7.928191 6.664833 2 9 0 -2.016158 10.804526 2.820273 3 9 0 2.344718 9.414213 -0.075986 4 8 0 1.087816 8.427463 4.442848 5 7 0 1.127880 11.183907 5.098876 6 7 0 2.113239 10.903729 5.981242 7 7 0 2.743747 12.571434 4.596197 8 7 0 -0.486058 7.382812 6.488528 9 7 0 3.760056 4.253354 12.002152 10 6 0 3.054950 11.758982 5.639465 11 6 0 1.526743 12.177216 4.283537 12 6 0 -0.105706 10.428694 5.104395 13 6 0 -0.056830 9.192877 4.166628 14 6 0 -1.345896 8.330533 4.365785 15 6 0 -1.351040 7.105482 3.440795 16 6 0 -1.469458 7.876125 5.796972 17 6 0 -2.189806 7.236949 8.030568 18 6 0 -0.870088 7.019976 7.764925 19 6 0 2.981414 4.724935 11.288179 20 6 0 0.124257 6.439277 8.684712 21 6 0 -0.111613 6.383481 10.062080 22 6 0 0.818856 5.820883 10.917624 23 6 0 2.013449 5.308011 10.404199 24 6 0 2.264034 5.367409 9.031253 25 6 0 1.324920 5.929189 8.183012 26 6 0 0.055927 9.654895 2.717217 27 6 0 1.166434 9.314369 1.949496 28 6 0 1.262903 9.758369 0.642227 29 6 0 0.289376 10.541628 0.048759 30 6 0 -0.823599 10.889376 0.803619 31 6 0 -0.916904 10.443665 2.108419 32 1 0 3.998590 11.804238 6.164326 33 1 0 0.904349 12.576056 3.495499 34 1 0 0.953498 8.014719 5.316068 35 1 0 -2.208354 8.957948 4.130509 36 1 0 -2.739671 7.013043 8.931709 37 1 0 -1.023559 6.799185 10.475477 38 1 0 0.630493 5.783435 11.984217 39 1 0 3.191786 4.971307 8.635022 40 1 0 1.514514 5.971177 7.117728 41 1 0 1.950156 8.707141 2.381129 42 1 0 0.405453 10.868371 -0.977354 43 1 0 -1.620076 11.499992 0.395492 44 1 0 -0.926483 11.086851 4.818662 45 1 0 -0.258432 10.105051 6.133487 46 1 0 -0.459462 6.501171 3.614685 47 1 0 -2.233450 6.489537 3.626994 48 1 0 -1.363317 7.411837 2.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895856 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655789 4.232946 4.793051 0.000000 5 N 5.465233 3.901402 5.602830 2.833719 0.000000 6 N 5.932160 5.201297 6.241975 3.090315 1.352037 7 N 7.649815 5.378900 5.653013 4.465213 2.188366 8 N 2.552095 5.244562 7.431873 2.784454 4.357092 9 N 9.344778 12.672388 13.210567 9.039200 10.129963 10 C 7.215401 5.880049 6.218420 4.049757 2.082439 11 C 6.631145 4.071556 5.225773 3.778715 1.345561 12 C 4.112008 3.001382 5.819802 2.422203 1.446413 13 C 4.042803 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993075 5.875740 2.436859 3.846911 15 C 3.701606 3.809246 5.599698 2.949535 5.052506 16 C 1.736779 4.211313 7.169749 2.945722 4.263206 17 C 1.719411 6.317036 9.540367 5.003185 5.931301 18 C 2.541085 6.331341 8.806091 4.104948 5.332730 19 C 8.190892 11.560389 12.310116 8.009556 9.135720 20 C 3.986166 7.617639 9.514753 4.782755 6.031334 21 C 4.702628 8.695787 10.862747 6.098546 7.015256 22 C 6.074934 9.921749 11.666179 6.984936 7.919302 23 C 6.761099 10.196341 11.260769 6.791575 7.965980 24 C 6.291552 9.298309 9.966189 5.639227 7.112389 25 C 4.977210 7.980644 9.021997 4.504045 6.096128 26 C 5.266813 2.371879 3.619181 2.355671 3.026427 27 C 6.425765 3.620458 2.345400 2.647562 3.662683 28 C 7.587084 4.073153 1.343353 4.030718 4.681037 29 C 7.825938 3.614677 2.347564 4.941176 5.159389 30 C 6.909572 2.344417 3.603893 4.791504 4.726971 31 C 5.596058 1.358424 4.058273 3.678795 3.697557 32 H 7.992291 6.954086 6.883967 4.778986 3.124255 33 H 6.832337 3.481897 4.982712 4.259337 2.135149 34 H 4.152555 4.778166 5.741804 0.975147 3.181404 35 H 2.840390 2.272336 6.215564 3.353163 4.125904 36 H 2.455737 7.228310 10.618625 6.066310 6.858911 37 H 4.426717 8.696561 11.380555 6.595590 7.263767 38 H 6.773528 10.779332 12.711003 8.004516 8.764725 39 H 7.115397 9.744765 9.815223 5.826322 7.440459 40 H 4.916545 7.368516 8.018307 3.656555 5.603374 41 H 6.572209 4.508162 2.587091 2.252229 3.767845 42 H 8.857840 4.504470 2.586076 5.983497 6.127156 43 H 7.341164 2.553452 4.504704 5.757969 5.456464 44 H 4.192081 2.293613 6.120135 3.357229 2.075655 45 H 3.519900 3.815266 6.768397 2.735863 2.038678 46 H 4.202076 4.644703 5.474514 2.605863 5.162412 47 H 3.441666 4.395127 6.574604 3.930900 5.958362 48 H 4.593690 3.481191 4.884395 3.352528 5.268180 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405740 6.397997 0.000000 9 N 9.120902 11.183538 7.630403 0.000000 10 C 1.317228 1.358431 5.693024 9.864858 0.000000 11 C 2.201806 1.316914 5.647979 11.285048 2.085397 12 C 2.432743 3.601248 3.367178 10.032846 3.470694 13 C 3.305910 4.409355 2.975196 10.018131 4.293871 14 C 4.603982 5.896059 2.478616 10.050286 5.722234 15 C 5.734264 6.926678 3.180217 10.370862 6.775099 16 C 4.694259 6.421751 1.299494 8.886875 5.964199 17 C 6.013419 8.036889 2.302589 7.750882 7.326229 18 C 5.212034 7.342978 1.381418 6.859048 6.510122 19 C 8.191142 10.315360 6.490325 1.156906 9.021707 20 C 5.585350 7.821831 2.466975 5.385416 6.794245 21 C 6.483505 8.736116 3.729496 4.826090 7.647395 22 C 7.202681 9.446459 4.874352 3.504855 8.253490 23 C 7.133342 9.328641 5.087713 2.591600 8.087178 24 C 6.322669 8.473360 4.253270 3.507912 7.278872 25 C 5.496843 7.680998 2.874706 4.829508 6.591595 26 C 4.055364 4.388752 4.436090 11.362537 4.686241 27 C 4.435930 4.483460 5.202351 11.549746 4.812327 28 C 5.526301 5.073471 6.548387 12.868134 5.673294 29 C 6.217069 5.551868 7.214572 13.945309 6.355025 30 C 5.952563 5.471648 6.687909 13.800501 6.259774 31 C 4.938845 4.910887 5.360952 12.572981 5.474849 32 H 2.097375 2.149941 6.306044 9.547407 1.080732 33 H 3.230636 2.143582 6.153149 12.238692 3.144724 34 H 3.183368 4.948419 1.961197 8.168743 4.305832 35 H 5.087971 6.147963 3.317772 10.941567 6.150213 36 H 6.884289 8.930860 3.344343 7.699997 8.181714 37 H 6.847257 9.059657 4.065131 5.629828 8.038709 38 H 8.028179 10.253078 5.831577 3.483624 9.046604 39 H 6.587825 8.618282 4.893805 3.489406 7.420554 40 H 5.097072 7.171647 2.528022 5.643667 6.169027 41 H 4.220476 4.524276 4.955776 10.755280 4.599029 42 H 7.165183 6.279531 8.287540 14.949228 7.182988 43 H 6.744908 6.151168 7.440583 14.702863 7.030093 44 H 3.259607 3.965358 4.086849 10.966443 4.120350 45 H 2.507167 4.178443 2.754715 9.210421 3.736047 46 H 5.621557 6.933398 3.006156 9.654357 6.640438 47 H 6.627313 7.918416 3.469827 10.538781 7.732029 48 H 6.095225 6.952796 4.188056 11.338055 6.996796 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380481 1.552108 0.000000 14 C 4.801644 2.546742 1.563646 0.000000 15 C 5.891887 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975751 2.527326 1.506669 2.481831 17 C 7.229054 4.805538 4.827553 3.916471 4.667636 18 C 6.667982 4.391134 4.281428 3.673977 4.351635 19 C 10.330420 8.961158 8.939234 8.924432 9.274621 20 C 7.366224 5.365352 5.294165 4.938758 5.488078 21 C 8.345246 6.398626 6.530854 6.145099 6.774871 22 C 9.214944 7.475317 7.596914 7.342417 7.890603 23 C 9.213326 7.668125 7.634496 7.542101 7.939754 24 C 8.334139 6.830262 6.609477 6.601385 6.880616 25 C 7.367800 5.636499 5.356512 5.241272 5.570732 26 C 3.313421 2.514659 1.525440 2.537088 3.000438 27 C 3.711261 3.579588 2.535116 3.621903 3.666174 28 C 4.379448 4.715227 3.805638 4.765441 4.658593 29 C 4.705270 5.072307 4.346935 5.118571 5.099409 30 C 4.392319 4.384550 3.843940 4.416956 4.642278 31 C 3.702398 3.103891 2.557425 3.121708 3.620381 32 H 3.128339 4.456548 5.220770 6.623058 7.623285 33 H 1.080486 2.867040 3.580528 4.883181 5.917512 34 H 4.326790 2.644616 1.931328 2.507985 3.107130 35 H 4.933361 2.744572 2.164613 1.092171 2.154604 36 H 8.153311 5.766522 5.886875 4.952378 5.664537 37 H 8.588794 6.547084 6.816590 6.306922 7.048958 38 H 10.049088 8.333809 8.556366 8.272504 8.869292 39 H 8.580963 7.288474 6.952819 7.078230 7.223017 40 H 6.822588 5.152483 4.643001 4.617542 4.797696 41 H 3.979932 3.821845 2.729825 3.865831 3.819175 42 H 5.536004 6.119009 5.429691 6.169034 6.063385 43 H 5.047573 5.061104 4.689136 5.087620 5.353314 44 H 2.737439 1.090178 2.183709 2.824587 4.234391 45 H 3.301974 1.089541 2.177438 2.730615 4.176337 46 H 6.050609 4.215426 2.777055 2.167137 1.091028 47 H 6.849802 4.714548 3.512396 2.173208 1.092111 48 H 5.885031 4.246417 2.832500 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607855 5.702157 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718355 3.028916 2.501466 3.717648 1.398531 22 C 5.973397 4.403678 3.772250 2.452564 2.418837 23 C 6.320791 5.198296 4.267480 1.434696 2.793823 24 C 5.540144 4.932873 3.762617 2.453798 2.418188 25 C 4.158401 3.753235 2.486498 3.719713 1.397671 26 C 3.869847 6.254717 5.768852 10.311371 6.779076 27 C 4.880527 7.249790 6.575019 10.562578 7.396987 28 C 6.130256 8.536179 7.923463 11.900632 8.774649 29 C 6.575741 8.987577 8.560701 12.938530 9.562230 30 C 5.867742 8.211915 7.964559 12.743801 9.100189 31 C 4.528024 6.853842 6.612102 11.496467 7.769606 32 H 6.742742 7.914495 7.011070 8.798014 7.081357 33 H 5.746398 7.658114 7.228184 11.255228 8.074437 34 H 2.474105 4.225376 3.211212 7.113455 3.810174 35 H 2.119766 4.262939 4.330782 9.802261 5.703117 36 H 3.490691 1.079139 2.203809 6.596908 2.931262 37 H 4.821518 2.743966 2.723857 4.582881 2.157279 38 H 6.860842 5.069332 4.645773 2.670527 3.401931 39 H 6.182208 5.870266 4.631732 2.672864 3.401050 40 H 3.778533 4.019632 2.684245 4.593210 2.146479 41 H 4.904318 7.156599 6.307580 9.811065 6.943506 42 H 7.639393 10.053122 9.636627 13.957818 10.632567 43 H 6.506235 8.763135 8.656880 13.628124 9.867356 44 H 3.400100 5.170500 5.022262 9.879286 6.135988 45 H 2.558894 3.944000 3.543078 8.124845 4.482533 46 H 2.770012 4.799529 4.202649 8.595181 5.103894 47 H 2.686097 4.466766 4.388917 9.434108 5.580486 48 H 3.436650 5.700035 5.408254 10.257277 6.537454 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781852 2.419209 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042215 9.084513 9.045274 7.945144 6.735439 27 C 8.719950 9.630813 9.394165 8.181350 7.095159 28 C 10.100138 11.012936 10.754772 9.521478 8.457535 29 C 10.849773 11.861619 11.730232 10.552584 9.408136 30 C 10.321294 11.431552 11.461746 10.378803 9.147406 31 C 8.966287 10.098765 10.187339 9.154909 7.893475 32 H 7.840336 8.276780 8.007389 7.256771 6.763121 33 H 9.082959 10.036314 10.088841 9.190098 8.144353 34 H 5.130305 6.017348 5.859936 4.746405 3.564654 35 H 6.797628 8.066604 8.396717 7.543972 6.170914 36 H 2.929296 4.245965 5.259992 5.268309 4.272725 37 H 1.084137 2.132383 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865640 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865972 3.389635 2.141937 1.082839 41 H 8.285367 9.081964 8.713653 7.448253 6.462955 42 H 11.926890 12.928207 12.768830 11.570960 10.447643 43 H 11.040701 12.203112 12.317361 11.281456 10.017601 44 H 7.090778 8.244632 8.557828 7.786998 6.556611 45 H 5.413454 6.511729 6.812637 6.099601 4.913795 46 H 6.457844 7.445119 7.323689 6.167824 4.937691 47 H 6.776709 7.932021 8.084719 7.119870 5.808037 48 H 7.837835 8.941699 8.944283 7.835646 6.553129 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660991 5.655558 6.493314 7.263099 7.268264 33 H 3.139860 3.619035 4.026050 4.049334 3.616201 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758640 4.033986 4.985821 5.040573 4.088540 36 H 7.308533 8.324966 9.605880 10.026607 9.206690 37 H 8.337324 9.155030 10.520337 11.155543 10.503071 38 H 10.059603 10.651307 12.034982 12.853479 12.377027 39 H 8.172516 8.225600 9.514269 10.638439 10.605552 40 H 5.921296 6.165120 7.505880 8.506486 8.338071 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726115 3.969145 4.899070 4.952531 4.021213 45 H 3.460110 4.490122 5.708641 6.124917 5.416832 46 H 3.319195 3.651093 4.734068 5.440762 5.224082 47 H 4.011039 4.727884 5.640796 5.965556 5.414583 48 H 2.674017 3.196310 3.933211 4.245554 3.861638 31 32 33 34 35 31 C 0.000000 32 H 6.516412 0.000000 33 H 3.128585 4.158445 0.000000 34 H 4.437025 4.934833 4.911484 0.000000 35 H 2.822063 7.124881 4.814858 3.506072 0.000000 36 H 7.851683 8.718837 8.589434 5.264572 5.207348 37 H 9.126953 8.298106 9.263323 5.657366 6.806073 38 H 11.029214 9.025812 10.875340 7.038976 8.934054 39 H 9.456457 7.310556 9.459348 5.028693 8.083654 40 H 7.141996 6.411257 7.557597 2.781507 5.630633 41 H 3.363022 5.301007 4.159812 3.175947 4.518455 42 H 3.383933 8.049228 4.813678 6.931871 6.047476 43 H 2.131760 8.058624 4.140130 6.556103 4.556140 44 H 2.785534 5.155754 2.705630 3.635896 2.578561 45 H 4.092605 4.583713 3.796959 2.550772 3.021583 46 H 4.245156 7.382237 6.227232 2.679923 3.059485 47 H 4.435593 8.574522 6.848998 3.916094 2.519367 48 H 3.077747 7.890658 5.746817 3.777909 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318188 0.000000 38 H 4.710387 2.458441 0.000000 39 H 6.280039 4.949500 4.293819 0.000000 40 H 4.740686 4.289743 4.949693 2.472886 0.000000 41 H 8.232530 8.831860 10.124666 7.389809 5.487317 42 H 11.088052 12.237961 13.925141 11.616230 9.525906 43 H 9.708410 11.138202 13.116503 11.561471 9.251049 44 H 6.066360 7.098807 9.049618 8.302086 6.116723 45 H 4.852537 5.510631 7.327865 6.672107 4.604453 46 H 5.807934 6.890390 8.470667 6.393424 4.055710 47 H 5.354467 6.961426 8.862502 7.537808 5.147927 48 H 6.693413 8.112299 9.930214 8.103206 5.716283 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458659 5.951100 4.496242 0.000000 45 H 4.572986 7.182441 6.060076 1.771719 0.000000 46 H 3.492023 6.395885 6.057925 4.764046 4.401446 47 H 4.896172 6.880263 5.993621 4.925803 4.822359 48 H 3.557678 5.141860 4.557512 4.424709 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308879 0.0724179 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5213784011 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000025 -0.000012 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2740. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2740. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2842 2412. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000163 -0.000000506 -0.000000526 2 9 0.000000087 -0.000000124 -0.000000119 3 9 0.000000651 0.000000883 0.000000456 4 8 0.000000029 0.000000351 -0.000000053 5 7 -0.000000360 0.000000344 0.000000440 6 7 -0.000000143 -0.000000371 0.000000284 7 7 -0.000000973 0.000000579 0.000000983 8 7 0.000000207 -0.000000465 -0.000000117 9 7 -0.000000455 -0.000000245 0.000000075 10 6 -0.000000623 0.000000548 0.000000756 11 6 0.000000255 0.000000454 0.000000172 12 6 -0.000000532 -0.000000010 0.000000301 13 6 0.000000474 0.000000011 -0.000000110 14 6 0.000000053 -0.000000412 -0.000000278 15 6 0.000000708 0.000000012 -0.000000441 16 6 -0.000000275 -0.000000046 -0.000000483 17 6 -0.000000200 -0.000000621 -0.000000455 18 6 -0.000000213 -0.000000351 -0.000000269 19 6 -0.000000004 -0.000000243 0.000000268 20 6 -0.000000141 -0.000000363 -0.000000182 21 6 -0.000000396 -0.000000344 -0.000000429 22 6 -0.000000517 -0.000000407 -0.000000082 23 6 -0.000000456 -0.000000212 -0.000000167 24 6 0.000000002 -0.000000160 -0.000000184 25 6 -0.000000265 -0.000000130 -0.000000086 26 6 0.000000189 0.000000296 0.000000100 27 6 0.000000372 0.000000553 0.000000175 28 6 0.000000701 0.000000550 0.000000159 29 6 0.000000458 0.000000554 0.000000300 30 6 0.000000358 0.000000287 -0.000000003 31 6 0.000000243 0.000000120 0.000000059 32 1 -0.000000612 0.000000437 0.000000891 33 1 -0.000000340 0.000000156 0.000000568 34 1 0.000000028 0.000000038 0.000000174 35 1 0.000000179 -0.000000256 -0.000000373 36 1 -0.000000291 -0.000000807 -0.000000610 37 1 -0.000000492 -0.000000635 -0.000000410 38 1 -0.000000545 -0.000000588 -0.000000202 39 1 0.000000007 0.000000009 0.000000096 40 1 0.000000077 -0.000000025 -0.000000124 41 1 0.000000462 0.000000518 0.000000258 42 1 0.000000645 0.000000644 0.000000220 43 1 0.000000364 0.000000197 -0.000000026 44 1 -0.000000266 -0.000000102 0.000000079 45 1 -0.000000272 -0.000000101 0.000000146 46 1 0.000000518 0.000000064 -0.000000331 47 1 0.000000522 -0.000000185 -0.000000577 48 1 0.000000618 0.000000107 -0.000000324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000983 RMS 0.000000390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000679 RMS 0.000000148 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 141 DE= 3.18D-11 DEPred=-1.68D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-5.50550102D-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: 0.21979 0.78021 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 -0.00000 2.93306 R19 2.06014 0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 -0.00000 0.00000 -0.00000 2.64136 R38 2.04798 0.00000 -0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 0.00000 -0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 -0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 -0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 0.00000 -0.00000 1.78969 A7 1.78750 0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 0.00000 -0.00000 1.92950 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 0.00000 1.96770 A16 1.90274 -0.00000 -0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 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A36 1.89728 -0.00000 -0.00000 0.00000 -0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 -0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 -0.00000 0.00000 2.13722 A41 2.16270 0.00000 -0.00000 0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 -0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 -0.00000 -0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 -0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 -0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 0.00000 -0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 -0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 -0.00000 -0.00000 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A73 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A74 2.13868 -0.00000 -0.00000 -0.00000 -0.00000 2.13868 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09652 -0.00000 -0.00000 -0.00000 -0.00000 2.09652 A77 2.12373 -0.00000 -0.00000 -0.00000 -0.00000 2.12373 A78 2.07881 -0.00000 -0.00000 -0.00000 -0.00000 2.07881 A79 2.12401 -0.00000 -0.00000 -0.00000 -0.00000 2.12401 A80 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 0.00000 -0.00000 0.00000 0.00000 2.05299 A83 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A84 3.14007 -0.00000 -0.00000 -0.00000 -0.00000 3.14007 A85 3.14369 0.00000 0.00000 -0.00000 0.00000 3.14369 D1 -0.00060 0.00000 -0.00000 0.00000 -0.00000 -0.00060 D2 3.11414 0.00000 0.00000 0.00000 0.00000 3.11414 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11223 0.00000 0.00000 0.00000 0.00000 -3.11223 D5 1.22001 -0.00000 0.00001 -0.00000 0.00000 1.22001 D6 -0.89178 0.00000 0.00001 -0.00000 0.00001 -0.89178 D7 -2.98791 0.00000 0.00001 -0.00000 0.00001 -2.98790 D8 0.00233 0.00000 0.00000 -0.00000 0.00000 0.00234 D9 3.11246 0.00000 0.00001 0.00000 0.00001 3.11247 D10 -0.00367 -0.00000 -0.00000 0.00000 -0.00000 -0.00368 D11 -3.13854 -0.00000 -0.00000 0.00000 -0.00000 -3.13854 D12 -3.11004 -0.00000 -0.00001 -0.00000 -0.00001 -3.11005 D13 0.03828 -0.00000 -0.00001 -0.00000 -0.00001 0.03827 D14 -1.58199 0.00000 0.00001 -0.00000 0.00001 -1.58198 D15 2.55835 0.00000 0.00001 -0.00000 0.00001 2.55836 D16 0.51660 0.00000 0.00001 -0.00000 0.00001 0.51661 D17 1.52095 0.00000 0.00001 0.00000 0.00002 1.52097 D18 -0.62189 0.00000 0.00001 0.00000 0.00002 -0.62188 D19 -2.66365 0.00000 0.00001 0.00000 0.00002 -2.66363 D20 -0.00033 -0.00000 -0.00000 0.00000 -0.00000 -0.00033 D21 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D22 -0.00178 -0.00000 -0.00000 0.00000 0.00000 -0.00178 D23 -3.13614 -0.00000 -0.00000 0.00000 -0.00000 -3.13614 D24 0.00320 0.00000 0.00000 -0.00000 0.00000 0.00320 D25 3.13777 -0.00000 -0.00000 0.00000 -0.00000 3.13777 D26 -0.00613 -0.00000 0.00000 -0.00000 0.00000 -0.00613 D27 -3.12042 -0.00000 -0.00000 -0.00000 -0.00000 -3.12042 D28 0.01198 -0.00000 -0.00000 0.00000 -0.00000 0.01198 D29 3.13968 -0.00000 -0.00000 0.00000 -0.00000 3.13968 D30 0.89623 0.00000 0.00001 -0.00000 0.00001 0.89624 D31 3.01446 0.00000 0.00001 -0.00000 0.00001 3.01448 D32 -1.15067 0.00000 0.00001 -0.00000 0.00001 -1.15065 D33 3.02706 0.00000 0.00001 -0.00000 0.00001 3.02707 D34 -1.13789 0.00000 0.00001 -0.00000 0.00001 -1.13788 D35 0.98017 0.00000 0.00001 -0.00000 0.00001 0.98018 D36 -1.16551 0.00000 0.00001 -0.00000 0.00001 -1.16550 D37 0.95273 0.00000 0.00001 -0.00000 0.00001 0.95274 D38 3.07078 0.00000 0.00001 -0.00000 0.00001 3.07079 D39 -1.04190 -0.00000 0.00000 0.00000 0.00000 -1.04190 D40 1.08788 0.00000 0.00000 0.00000 0.00001 1.08789 D41 -3.13039 -0.00000 0.00000 0.00000 0.00000 -3.13039 D42 3.12658 -0.00000 0.00000 0.00000 0.00000 3.12659 D43 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0.00000 -0.00027 D116 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 -0.00000 0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D120 0.00144 0.00000 -0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 0.00000 -0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 -0.00000 0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.672065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972945 7.928217 6.664842 2 9 0 -2.016158 10.804516 2.820272 3 9 0 2.344728 9.414222 -0.075982 4 8 0 1.087825 8.427467 4.442851 5 7 0 1.127871 11.183921 5.098866 6 7 0 2.113246 10.903749 5.981217 7 7 0 2.743710 12.571481 4.596183 8 7 0 -0.486053 7.382805 6.488530 9 7 0 3.760034 4.253305 12.002151 10 6 0 3.054938 11.759023 5.639439 11 6 0 1.526709 12.177246 4.283532 12 6 0 -0.105706 10.428694 5.104396 13 6 0 -0.056823 9.192876 4.166630 14 6 0 -1.345886 8.330528 4.365786 15 6 0 -1.351021 7.105473 3.440801 16 6 0 -1.469451 7.876127 5.796975 17 6 0 -2.189796 7.236973 8.030578 18 6 0 -0.870083 7.019981 7.764930 19 6 0 2.981397 4.724897 11.288179 20 6 0 0.124258 6.439273 8.684716 21 6 0 -0.111602 6.383501 10.062087 22 6 0 0.818861 5.820892 10.917630 23 6 0 2.013439 5.307985 10.404201 24 6 0 2.264013 5.367361 9.031251 25 6 0 1.324904 5.929152 8.183012 26 6 0 0.055933 9.654894 2.717218 27 6 0 1.166442 9.314373 1.949499 28 6 0 1.262911 9.758373 0.642229 29 6 0 0.289380 10.541627 0.048759 30 6 0 -0.823598 10.889369 0.803618 31 6 0 -0.916902 10.443659 2.108419 32 1 0 3.998583 11.804289 6.164290 33 1 0 0.904299 12.576083 3.495506 34 1 0 0.953507 8.014719 5.316068 35 1 0 -2.208346 8.957937 4.130503 36 1 0 -2.739661 7.013077 8.931721 37 1 0 -1.023534 6.799231 10.475486 38 1 0 0.630508 5.783461 11.984225 39 1 0 3.191752 4.971232 8.635017 40 1 0 1.514490 5.971122 7.117725 41 1 0 1.950167 8.707149 2.381132 42 1 0 0.405456 10.868369 -0.977354 43 1 0 -1.620077 11.499981 0.395489 44 1 0 -0.926492 11.086842 4.818669 45 1 0 -0.258419 10.105050 6.133489 46 1 0 -0.459443 6.501164 3.614699 47 1 0 -2.233431 6.489526 3.626997 48 1 0 -1.363293 7.411824 2.393488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895840 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655786 4.232946 4.793052 0.000000 5 N 5.465215 3.901392 5.602823 2.833725 0.000000 6 N 5.932155 5.201288 6.241950 3.090313 1.352037 7 N 7.649796 5.378882 5.653017 4.465235 2.188366 8 N 2.552095 5.244563 7.431877 2.784459 4.357110 9 N 9.344777 12.672398 13.210582 9.039212 10.130009 10 C 7.215393 5.880034 6.218403 4.049769 2.082438 11 C 6.631120 4.071538 5.225784 3.778736 1.345561 12 C 4.111986 3.001382 5.819802 2.422203 1.446413 13 C 4.042794 2.872117 4.880184 1.404411 2.497364 14 C 2.845142 2.993075 5.875740 2.436859 3.846912 15 C 3.701619 3.809250 5.599701 2.949532 5.052507 16 C 1.736779 4.211308 7.169750 2.945723 4.263208 17 C 1.719411 6.317025 9.540369 5.003185 5.931295 18 C 2.541085 6.331337 8.806094 4.104951 5.332739 19 C 8.190891 11.560397 12.310129 8.009567 9.135762 20 C 3.986165 7.617640 9.514759 4.782761 6.031356 21 C 4.702628 8.695780 10.862747 6.098544 7.015261 22 C 6.074934 9.921746 11.666182 6.984936 7.919317 23 C 6.761098 10.196346 11.260780 6.791585 7.966017 24 C 6.291550 9.298322 9.966208 5.639245 7.112443 25 C 4.977209 7.980655 9.022014 4.504064 6.096177 26 C 5.266806 2.371879 3.619181 2.355671 3.026420 27 C 6.425761 3.620458 2.345400 2.647563 3.662678 28 C 7.587081 4.073153 1.343353 4.030718 4.681029 29 C 7.825932 3.614677 2.347564 4.941176 5.159378 30 C 6.909562 2.344417 3.603893 4.791504 4.726959 31 C 5.596047 1.358424 4.058273 3.678795 3.697548 32 H 7.992289 6.954071 6.883942 4.778995 3.124255 33 H 6.832302 3.481875 4.982743 4.259361 2.135149 34 H 4.152552 4.778166 5.741804 0.975147 3.181418 35 H 2.840388 2.272333 6.215561 3.353163 4.125903 36 H 2.455738 7.228298 10.618627 6.066309 6.858901 37 H 4.426717 8.696546 11.380547 6.595580 7.263752 38 H 6.773528 10.779326 12.711002 8.004513 8.764731 39 H 7.115395 9.744783 9.815250 5.826348 7.440530 40 H 4.916543 7.368533 8.018332 3.656586 5.603440 41 H 6.572209 4.508162 2.587091 2.252230 3.767844 42 H 8.857834 4.504470 2.586076 5.983498 6.127145 43 H 7.341153 2.553453 4.504704 5.757969 5.456452 44 H 4.192044 2.293616 6.120143 3.357229 2.075655 45 H 3.519884 3.815273 6.768393 2.735857 2.038678 46 H 4.202088 4.644708 5.474523 2.605862 5.162415 47 H 3.441688 4.395128 6.574605 3.930899 5.958363 48 H 4.593702 3.481198 4.884394 3.352521 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405766 6.398024 0.000000 9 N 9.120964 11.183619 7.630403 0.000000 10 C 1.317228 1.358431 5.693054 9.864941 0.000000 11 C 2.201806 1.316914 5.647999 11.285108 2.085397 12 C 2.432743 3.601248 3.367184 10.032866 3.470694 13 C 3.305906 4.409362 2.975200 10.018142 4.293872 14 C 4.603985 5.896063 2.478615 10.050286 5.722240 15 C 5.734262 6.926686 3.180210 10.370847 6.775103 16 C 4.694269 6.421758 1.299494 8.886876 5.964210 17 C 6.013427 8.036885 2.302590 7.750881 7.326235 18 C 5.212057 7.342996 1.381418 6.859047 6.510147 19 C 8.191200 10.315434 6.490325 1.156906 9.021785 20 C 5.585386 7.821867 2.466975 5.385415 6.794287 21 C 6.483525 8.736132 3.729495 4.826090 7.647419 22 C 7.202711 9.446490 4.874351 3.504855 8.253529 23 C 7.133395 9.328705 5.087713 2.591600 8.087247 24 C 6.322740 8.473446 4.253271 3.507912 7.278963 25 C 5.496909 7.681073 2.874708 4.829508 6.591675 26 C 4.055350 4.388751 4.436094 11.362549 4.686231 27 C 4.435911 4.483466 5.202355 11.549760 4.812316 28 C 5.526278 5.073470 6.548391 12.868148 5.673277 29 C 6.217047 5.551857 7.214575 13.945322 6.355003 30 C 5.952545 5.471630 6.687911 13.800514 6.259753 31 C 4.938830 4.910873 5.360954 12.572993 5.474833 32 H 2.097375 2.149941 6.306078 9.547507 1.080732 33 H 3.230636 2.143582 6.153162 12.238745 3.144724 34 H 3.183381 4.948448 1.961202 8.168754 4.305856 35 H 5.087974 6.147960 3.317773 10.941570 6.150214 36 H 6.884295 8.930851 3.344343 7.699994 8.181718 37 H 6.847256 9.059647 4.065128 5.629829 8.038708 38 H 8.028198 10.253097 5.831576 3.483623 9.046630 39 H 6.587913 8.618394 4.893807 3.489406 7.420668 40 H 5.097153 7.171743 2.528025 5.643668 6.169125 41 H 4.220458 4.524293 4.955781 10.755295 4.599024 42 H 7.165159 6.279518 8.287542 14.949241 7.182964 43 H 6.744890 6.151145 7.440584 14.702874 7.030070 44 H 3.259608 3.965354 4.086846 10.966457 4.120349 45 H 2.507170 4.178441 2.754721 9.210433 3.736047 46 H 5.621556 6.933415 3.006144 9.654337 6.640447 47 H 6.627316 7.918423 3.469819 10.538763 7.732035 48 H 6.095217 6.952798 4.188049 11.338039 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380489 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891893 3.919458 2.561060 1.535051 0.000000 16 C 5.455924 2.975746 2.527325 1.506669 2.481832 17 C 7.229043 4.805524 4.827549 3.916471 4.667643 18 C 6.667992 4.391131 4.281428 3.673976 4.351632 19 C 10.330474 8.961176 8.939244 8.924432 9.274607 20 C 7.366249 5.365357 5.294169 4.938758 5.488070 21 C 8.345252 6.398619 6.530850 6.145097 6.774868 22 C 9.214962 7.475316 7.596914 7.342415 7.890596 23 C 9.213372 7.668139 7.634504 7.542101 7.939741 24 C 8.334206 6.830289 6.609493 6.601386 6.880599 25 C 7.367859 5.636524 5.356528 5.241273 5.570716 26 C 3.313424 2.514659 1.525440 2.537088 3.000440 27 C 3.711272 3.579587 2.535115 3.621904 3.666176 28 C 4.379455 4.715228 3.805638 4.765442 4.658597 29 C 4.705267 5.072308 4.346934 5.118571 5.099413 30 C 4.392308 4.384550 3.843940 4.416955 4.642282 31 C 3.702388 3.103891 2.557425 3.121707 3.620385 32 H 3.128339 4.456548 5.220770 6.623064 7.623288 33 H 1.080487 2.867039 3.580538 4.883181 5.917519 34 H 4.326814 2.644619 1.931329 2.507983 3.107122 35 H 4.933356 2.744574 2.164613 1.092171 2.154604 36 H 8.153295 5.766505 5.886870 4.952379 5.664545 37 H 8.588776 6.547062 6.816578 6.306918 7.048959 38 H 10.049096 8.333801 8.556362 8.272502 8.869288 39 H 8.581050 7.288512 6.952842 7.078232 7.222995 40 H 6.822666 5.152521 4.643026 4.617544 4.797674 41 H 3.979952 3.821844 2.729825 3.865832 3.819176 42 H 5.535999 6.119009 5.429691 6.169033 6.063389 43 H 5.047557 5.061104 4.689136 5.087619 5.353318 44 H 2.737434 1.090178 2.183709 2.824582 4.234388 45 H 3.301972 1.089541 2.177438 2.730620 4.176339 46 H 6.050623 4.215426 2.777057 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885034 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739097 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718354 3.028917 2.501466 3.717648 1.398531 22 C 5.973397 4.403678 3.772250 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540144 4.932871 3.762616 2.453798 2.418188 25 C 4.158401 3.753232 2.486498 3.719713 1.397670 26 C 3.869846 6.254713 5.768853 10.311381 6.779080 27 C 4.880528 7.249790 6.575021 10.562590 7.396993 28 C 6.130257 8.536178 7.923466 11.900644 8.774654 29 C 6.575740 8.987573 8.560702 12.938542 9.562234 30 C 5.867740 8.211909 7.964558 12.743811 9.100192 31 C 4.528021 6.853836 6.612100 11.496476 7.769608 32 H 6.742757 7.914509 7.011102 8.798108 7.081408 33 H 5.746393 7.658093 7.228186 11.255275 8.074454 34 H 2.474106 4.225376 3.211215 7.113465 3.810180 35 H 2.119766 4.262938 4.330782 9.802264 5.703119 36 H 3.490691 1.079139 2.203809 6.596905 2.931261 37 H 4.821515 2.743968 2.723856 4.582882 2.157279 38 H 6.860841 5.069333 4.645773 2.670527 3.401931 39 H 6.182209 5.870264 4.631731 2.672864 3.401049 40 H 3.778535 4.019629 2.684244 4.593211 2.146479 41 H 4.904321 7.156602 6.307584 9.811078 6.943513 42 H 7.639392 10.053119 9.636628 13.957830 10.632571 43 H 6.506232 8.763127 8.656878 13.628133 9.867358 44 H 3.400085 5.170473 5.022249 9.879296 6.135984 45 H 2.558894 3.943987 3.543075 8.124856 4.482535 46 H 2.770012 4.799534 4.202644 8.595162 5.103882 47 H 2.686100 4.466778 4.388917 9.434091 5.580479 48 H 3.436651 5.700040 5.408251 10.257262 6.537447 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042212 9.084513 9.045283 7.945160 6.735454 27 C 8.719948 9.630815 9.394176 8.181369 7.095176 28 C 10.100137 11.012937 10.754782 9.521496 8.457552 29 C 10.849770 11.861620 11.730241 10.552600 9.408151 30 C 10.321290 11.431551 11.461754 10.378818 9.147419 31 C 8.966283 10.098764 10.187347 9.154924 7.893488 32 H 7.840369 8.276830 8.007472 7.256876 6.763212 33 H 9.082957 10.036325 10.088880 9.190156 8.144404 34 H 5.130304 6.017350 5.859945 4.746422 3.564673 35 H 6.797628 8.066605 8.396719 7.543975 6.170917 36 H 2.929298 4.245965 5.259989 5.268305 4.272721 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285366 9.081967 8.713665 7.448273 6.462974 42 H 11.926887 12.928208 12.768839 11.570977 10.447657 43 H 11.040696 12.203111 12.317368 11.281470 10.017613 44 H 7.090761 8.244623 8.557835 7.787017 6.556627 45 H 5.413443 6.511724 6.812646 6.099622 4.913815 46 H 6.457836 7.445108 7.323671 6.167801 4.937669 47 H 6.776709 7.932017 8.084704 7.119847 5.808015 48 H 7.837830 8.941692 8.944270 7.835628 6.553114 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660979 5.655543 6.493291 7.263072 7.268239 33 H 3.139872 3.619061 4.026075 4.049345 3.616198 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033984 4.985818 5.040569 4.088536 36 H 7.308529 8.324965 9.605879 10.026603 9.206683 37 H 8.337312 9.155020 10.520327 11.155532 10.503058 38 H 10.059599 10.651305 12.034979 12.853476 12.377022 39 H 8.172539 8.225626 9.514295 10.638463 10.605574 40 H 5.921319 6.165146 7.505905 8.506508 8.338090 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726120 3.969151 4.899078 4.952539 4.021221 45 H 3.460110 4.490119 5.708639 6.124917 5.416835 46 H 3.319201 3.651101 4.734077 5.440772 5.224091 47 H 4.011039 4.727885 5.640798 5.965557 5.414583 48 H 2.674017 3.196308 3.933211 4.245556 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516394 0.000000 33 H 3.128580 4.158445 0.000000 34 H 4.437025 4.934856 4.911507 0.000000 35 H 2.822060 7.124884 4.814848 3.506071 0.000000 36 H 7.851675 8.718849 8.589407 5.264572 5.207348 37 H 9.126940 8.298113 9.263297 5.657357 6.806070 38 H 11.029209 9.025849 10.875340 7.038974 8.934054 39 H 9.456478 7.310687 9.459428 5.028716 8.083658 40 H 7.142016 6.411364 7.557666 2.781539 5.630636 41 H 3.363022 5.300997 4.159846 3.175947 4.518453 42 H 3.383933 8.049197 4.813689 6.931871 6.047472 43 H 2.131760 8.058598 4.140117 6.556103 4.556136 44 H 2.785540 5.155753 2.705622 3.635896 2.578558 45 H 4.092608 4.583713 3.796955 2.550769 3.021595 46 H 4.245163 7.382245 6.227250 2.679913 3.059485 47 H 4.435594 8.574529 6.849000 3.916088 2.519365 48 H 3.077751 7.890653 5.746824 3.777899 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318195 0.000000 38 H 4.710389 2.458442 0.000000 39 H 6.280034 4.949500 4.293819 0.000000 40 H 4.740680 4.289742 4.949693 2.472886 0.000000 41 H 8.232532 8.831852 10.124665 7.389837 5.487346 42 H 11.088048 12.237950 13.925137 11.616254 9.525927 43 H 9.708400 11.138189 13.116498 11.561492 9.251067 44 H 6.066329 7.098775 9.049601 8.302116 6.116751 45 H 4.852521 5.510606 7.327853 6.672137 4.604485 46 H 5.807941 6.890388 8.470658 6.393397 4.055681 47 H 5.354482 6.961434 8.862501 7.537778 5.147896 48 H 6.693421 8.112299 9.930208 8.103185 5.716263 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951109 4.496250 0.000000 45 H 4.572981 7.182441 6.060081 1.771719 0.000000 46 H 3.492030 6.395895 6.057933 4.764045 4.401444 47 H 4.896173 6.880263 5.993622 4.925798 4.822363 48 H 3.557672 5.141863 4.557518 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5206421232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000009 0.000009 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1334 711. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1334 711. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000114 -0.000000641 -0.000000564 2 9 0.000000065 -0.000000074 -0.000000113 3 9 0.000000687 0.000000841 0.000000404 4 8 0.000000106 0.000000214 0.000000093 5 7 -0.000000277 -0.000000027 0.000000630 6 7 -0.000000615 0.000000316 0.000000280 7 7 -0.000000241 0.000000501 0.000000885 8 7 0.000000035 -0.000000157 -0.000000179 9 7 -0.000000409 -0.000000105 0.000000061 10 6 -0.000000517 0.000000343 0.000000712 11 6 -0.000000416 0.000000137 0.000000503 12 6 -0.000000133 0.000000126 0.000000216 13 6 0.000000180 0.000000087 -0.000000025 14 6 0.000000179 -0.000000164 -0.000000286 15 6 0.000000554 -0.000000037 -0.000000393 16 6 0.000000092 -0.000000312 -0.000000282 17 6 -0.000000234 -0.000000665 -0.000000485 18 6 -0.000000121 -0.000000364 -0.000000463 19 6 -0.000000222 -0.000000282 0.000000128 20 6 -0.000000187 -0.000000372 -0.000000196 21 6 -0.000000395 -0.000000514 -0.000000302 22 6 -0.000000469 -0.000000464 -0.000000181 23 6 -0.000000337 -0.000000212 -0.000000099 24 6 -0.000000049 -0.000000067 -0.000000047 25 6 -0.000000097 -0.000000114 -0.000000129 26 6 0.000000261 0.000000229 0.000000075 27 6 0.000000381 0.000000477 0.000000205 28 6 0.000000583 0.000000593 0.000000242 29 6 0.000000532 0.000000535 0.000000217 30 6 0.000000368 0.000000310 0.000000042 31 6 0.000000253 0.000000128 0.000000026 32 1 -0.000000589 0.000000462 0.000000874 33 1 -0.000000344 0.000000297 0.000000378 34 1 0.000000083 0.000000103 0.000000057 35 1 0.000000138 -0.000000230 -0.000000358 36 1 -0.000000314 -0.000000812 -0.000000617 37 1 -0.000000522 -0.000000708 -0.000000393 38 1 -0.000000585 -0.000000618 -0.000000225 39 1 0.000000040 0.000000106 0.000000090 40 1 0.000000108 0.000000013 -0.000000073 41 1 0.000000432 0.000000527 0.000000253 42 1 0.000000642 0.000000655 0.000000235 43 1 0.000000344 0.000000237 -0.000000006 44 1 -0.000000272 -0.000000117 0.000000050 45 1 -0.000000332 -0.000000138 0.000000035 46 1 0.000000553 0.000000073 -0.000000326 47 1 0.000000552 -0.000000191 -0.000000587 48 1 0.000000622 0.000000078 -0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000885 RMS 0.000000371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000056 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 142 DE= -7.41D-11 DEPred=-8.67D-11 R= 8.55D-01 Trust test= 8.55D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-4.75761383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76437 0.23563 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 -0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 -0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 -0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61647 0.00000 -0.00000 0.00000 0.00000 2.61647 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 0.00000 2.62492 R49 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 -0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 0.00000 -0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 -0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 -0.00000 0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 -0.00000 0.00000 0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 -0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 0.00000 -0.00000 0.00000 0.00000 1.92415 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 0.00000 0.00000 1.89795 A21 1.91854 -0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 -0.00000 0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A26 1.92729 -0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 -0.00000 0.00000 1.88257 A30 1.90861 0.00000 -0.00000 0.00000 -0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 -0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 -0.00000 0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.426577D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972950 7.928199 6.664835 2 9 0 -2.016158 10.804520 2.820275 3 9 0 2.344724 9.414225 -0.075984 4 8 0 1.087821 8.427463 4.442848 5 7 0 1.127874 11.183913 5.098870 6 7 0 2.113244 10.903738 5.981225 7 7 0 2.743720 12.571466 4.596194 8 7 0 -0.486055 7.382805 6.488527 9 7 0 3.760043 4.253331 12.002156 10 6 0 3.054941 11.759008 5.639451 11 6 0 1.526720 12.177234 4.283537 12 6 0 -0.105706 10.428691 5.104397 13 6 0 -0.056826 9.192874 4.166629 14 6 0 -1.345889 8.330527 4.365783 15 6 0 -1.351027 7.105475 3.440795 16 6 0 -1.469453 7.876122 5.796971 17 6 0 -2.189801 7.236957 8.030571 18 6 0 -0.870085 7.019976 7.764925 19 6 0 2.981404 4.724917 11.288182 20 6 0 0.124258 6.439273 8.684713 21 6 0 -0.111599 6.383510 10.062085 22 6 0 0.818866 5.820907 10.917630 23 6 0 2.013443 5.307998 10.404202 24 6 0 2.264014 5.367364 9.031251 25 6 0 1.324903 5.929149 8.183010 26 6 0 0.055931 9.654895 2.717218 27 6 0 1.166439 9.314374 1.949497 28 6 0 1.262908 9.758376 0.642229 29 6 0 0.289379 10.541634 0.048761 30 6 0 -0.823598 10.889376 0.803621 31 6 0 -0.916903 10.443663 2.108421 32 1 0 3.998584 11.804271 6.164306 33 1 0 0.904314 12.576072 3.495507 34 1 0 0.953504 8.014717 5.316066 35 1 0 -2.208349 8.957938 4.130503 36 1 0 -2.739665 7.013054 8.931713 37 1 0 -1.023531 6.799243 10.475483 38 1 0 0.630515 5.783484 11.984225 39 1 0 3.191753 4.971233 8.635018 40 1 0 1.514486 5.971112 7.117722 41 1 0 1.950162 8.707146 2.381129 42 1 0 0.405455 10.868378 -0.977351 43 1 0 -1.620076 11.499991 0.395494 44 1 0 -0.926489 11.086842 4.818669 45 1 0 -0.258423 10.105046 6.133489 46 1 0 -0.459449 6.501164 3.614690 47 1 0 -2.233437 6.489529 3.626990 48 1 0 -1.363299 7.411829 2.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895846 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655787 4.232946 4.793051 0.000000 5 N 5.465224 3.901394 5.602824 2.833723 0.000000 6 N 5.932160 5.201290 6.241956 3.090313 1.352036 7 N 7.649805 5.378887 5.653018 4.465230 2.188366 8 N 2.552095 5.244562 7.431876 2.784457 4.357102 9 N 9.344777 12.672392 13.210579 9.039208 10.129987 10 C 7.215399 5.880038 6.218409 4.049767 2.082438 11 C 6.631131 4.071543 5.225779 3.778729 1.345561 12 C 4.111996 3.001381 5.819802 2.422203 1.446413 13 C 4.042798 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993075 5.875740 2.436859 3.846912 15 C 3.701613 3.809249 5.599700 2.949533 5.052506 16 C 1.736779 4.211309 7.169750 2.945723 4.263207 17 C 1.719411 6.317028 9.540369 5.003186 5.931298 18 C 2.541085 6.331337 8.806094 4.104950 5.332735 19 C 8.190891 11.560392 12.310127 8.009563 9.135742 20 C 3.986165 7.617638 9.514758 4.782758 6.031345 21 C 4.702628 8.695774 10.862743 6.098539 7.015245 22 C 6.074934 9.921740 11.666178 6.984931 7.919297 23 C 6.761097 10.196342 11.260778 6.791581 7.965999 24 C 6.291549 9.298320 9.966209 5.639244 7.112431 25 C 4.977208 7.980655 9.022015 4.504064 6.096169 26 C 5.266809 2.371879 3.619181 2.355671 3.026421 27 C 6.425763 3.620458 2.345400 2.647563 3.662678 28 C 7.587082 4.073153 1.343353 4.030718 4.681030 29 C 7.825934 3.614677 2.347564 4.941176 5.159380 30 C 6.909566 2.344417 3.603893 4.791504 4.726961 31 C 5.596052 1.358424 4.058273 3.678794 3.697549 32 H 7.992292 6.954075 6.883951 4.778994 3.124255 33 H 6.832316 3.481881 4.982731 4.259353 2.135149 34 H 4.152554 4.778166 5.741805 0.975147 3.181412 35 H 2.840389 2.272334 6.215562 3.353163 4.125904 36 H 2.455738 7.228302 10.618627 6.066310 6.858907 37 H 4.426717 8.696537 11.380541 6.595574 7.263734 38 H 6.773528 10.779317 12.710997 8.004507 8.764708 39 H 7.115394 9.744784 9.815252 5.826349 7.440519 40 H 4.916542 7.368537 8.018336 3.656590 5.603438 41 H 6.572209 4.508162 2.587091 2.252230 3.767844 42 H 8.857837 4.504470 2.586076 5.983498 6.127146 43 H 7.341157 2.553453 4.504704 5.757969 5.456454 44 H 4.192059 2.293614 6.120140 3.357229 2.075655 45 H 3.519893 3.815270 6.768394 2.735859 2.038678 46 H 4.202082 4.644707 5.474521 2.605862 5.162414 47 H 3.441679 4.395128 6.574604 3.930899 5.958363 48 H 4.593697 3.481196 4.884393 3.352521 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405755 6.398014 0.000000 9 N 9.120935 11.183585 7.630403 0.000000 10 C 1.317228 1.358431 5.693042 9.864906 0.000000 11 C 2.201806 1.316914 5.647990 11.285081 2.085396 12 C 2.432743 3.601248 3.367180 10.032854 3.470694 13 C 3.305906 4.409361 2.975198 10.018137 4.293872 14 C 4.603984 5.896063 2.478615 10.050286 5.722239 15 C 5.734262 6.926684 3.180214 10.370856 6.775102 16 C 4.694265 6.421756 1.299494 8.886876 5.964207 17 C 6.013426 8.036888 2.302590 7.750880 7.326235 18 C 5.212048 7.342989 1.381418 6.859047 6.510138 19 C 8.191173 10.315403 6.490325 1.156906 9.021752 20 C 5.585370 7.821852 2.466975 5.385415 6.794270 21 C 6.483502 8.736110 3.729493 4.826090 7.647394 22 C 7.202685 9.446463 4.874350 3.504856 8.253498 23 C 7.133371 9.328678 5.087712 2.591600 8.087218 24 C 6.322723 8.473425 4.253272 3.507912 7.278941 25 C 5.496896 7.681059 2.874709 4.829508 6.591659 26 C 4.055353 4.388752 4.436092 11.362544 4.686235 27 C 4.435915 4.483466 5.202354 11.549756 4.812321 28 C 5.526283 5.073472 6.548390 12.868145 5.673283 29 C 6.217052 5.551860 7.214574 13.945318 6.355010 30 C 5.952548 5.471635 6.687910 13.800509 6.259759 31 C 4.938833 4.910878 5.360953 12.572988 5.474838 32 H 2.097375 2.149941 6.306065 9.547465 1.080732 33 H 3.230636 2.143583 6.153156 12.238721 3.144724 34 H 3.183375 4.948440 1.961200 8.168750 4.305848 35 H 5.087973 6.147962 3.317773 10.941569 6.150214 36 H 6.884296 8.930856 3.344343 7.699994 8.181719 37 H 6.847232 9.059623 4.065125 5.629829 8.038681 38 H 8.028169 10.253065 5.831574 3.483624 9.046595 39 H 6.587898 8.618374 4.893809 3.489406 7.420648 40 H 5.097149 7.171736 2.528028 5.643668 6.169118 41 H 4.220462 4.524291 4.955780 10.755292 4.599028 42 H 7.165164 6.279522 8.287542 14.949238 7.182971 43 H 6.744894 6.151151 7.440583 14.702869 7.030076 44 H 3.259607 3.965355 4.086845 10.966446 4.120349 45 H 2.507169 4.178441 2.754717 9.210423 3.736046 46 H 5.621556 6.933412 3.006150 9.654348 6.640445 47 H 6.627315 7.918422 3.469825 10.538775 7.732034 48 H 6.095217 6.952798 4.188053 11.338048 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975748 2.527325 1.506669 2.481832 17 C 7.229048 4.805529 4.827551 3.916472 4.667641 18 C 6.667987 4.391130 4.281427 3.673976 4.351634 19 C 10.330450 8.961165 8.939240 8.924432 9.274615 20 C 7.366238 5.365352 5.294167 4.938758 5.488075 21 C 8.345235 6.398609 6.530845 6.145095 6.774872 22 C 9.214941 7.475304 7.596908 7.342414 7.890602 23 C 9.213351 7.668130 7.634500 7.542101 7.939749 24 C 8.334190 6.830284 6.609491 6.601388 6.880606 25 C 7.367848 5.636522 5.356528 5.241275 5.570722 26 C 3.313422 2.514659 1.525440 2.537088 3.000439 27 C 3.711268 3.579587 2.535115 3.621904 3.666175 28 C 4.379451 4.715227 3.805638 4.765442 4.658596 29 C 4.705265 5.072307 4.346934 5.118571 5.099413 30 C 4.392310 4.384549 3.843940 4.416956 4.642281 31 C 3.702389 3.103891 2.557425 3.121708 3.620384 32 H 3.128339 4.456548 5.220771 6.623063 7.623288 33 H 1.080487 2.867040 3.580534 4.883180 5.917516 34 H 4.326805 2.644617 1.931328 2.507984 3.107125 35 H 4.933358 2.744574 2.164613 1.092171 2.154604 36 H 8.153302 5.766512 5.886873 4.952379 5.664542 37 H 8.588758 6.547049 6.816570 6.306915 7.048962 38 H 10.049071 8.333787 8.556354 8.272500 8.869294 39 H 8.581036 7.288509 6.952843 7.078235 7.223004 40 H 6.822661 5.152524 4.643030 4.617548 4.797680 41 H 3.979945 3.821845 2.729825 3.865831 3.819175 42 H 5.535998 6.119009 5.429691 6.169034 6.063389 43 H 5.047560 5.061103 4.689136 5.087620 5.353318 44 H 2.737436 1.090178 2.183709 2.824584 4.234390 45 H 3.301972 1.089541 2.177438 2.730620 4.176339 46 H 6.050619 4.215427 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173208 1.092111 48 H 5.885032 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739097 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718353 3.028918 2.501466 3.717648 1.398531 22 C 5.973396 4.403678 3.772249 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540145 4.932869 3.762616 2.453798 2.418188 25 C 4.158402 3.753231 2.486498 3.719713 1.397670 26 C 3.869846 6.254715 5.768852 10.311377 6.779078 27 C 4.880528 7.249791 6.575021 10.562587 7.396991 28 C 6.130257 8.536179 7.923465 11.900641 8.774653 29 C 6.575740 8.987575 8.560702 12.938538 9.562233 30 C 5.867740 8.211911 7.964558 12.743807 9.100190 31 C 4.528022 6.853838 6.612100 11.496472 7.769606 32 H 6.742753 7.914506 7.011091 8.798069 7.081388 33 H 5.746394 7.658101 7.228183 11.255253 8.074445 34 H 2.474106 4.225377 3.211214 7.113461 3.810178 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490691 1.079139 2.203808 6.596905 2.931261 37 H 4.821513 2.743970 2.723856 4.582882 2.157279 38 H 6.860839 5.069334 4.645773 2.670527 3.401931 39 H 6.182211 5.870262 4.631731 2.672864 3.401049 40 H 3.778537 4.019626 2.684244 4.593211 2.146479 41 H 4.904320 7.156602 6.307583 9.811076 6.943512 42 H 7.639393 10.053120 9.636628 13.957827 10.632569 43 H 6.506233 8.763130 8.656878 13.628129 9.867357 44 H 3.400090 5.170483 5.022252 9.879287 6.135982 45 H 2.558895 3.943993 3.543074 8.124846 4.482531 46 H 2.770012 4.799532 4.202647 8.595173 5.103889 47 H 2.686100 4.466775 4.388919 9.434102 5.580485 48 H 3.436651 5.700039 5.408253 10.257271 6.537451 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042207 9.084508 9.045279 7.945160 6.735455 27 C 8.719944 9.630810 9.394173 8.181368 7.095177 28 C 10.100132 11.012933 10.754779 9.521496 8.457553 29 C 10.849766 11.861615 11.730238 10.552600 9.408152 30 C 10.321285 11.431546 11.461751 10.378818 9.147420 31 C 8.966277 10.098758 10.187343 9.154923 7.893488 32 H 7.840340 8.276794 8.007438 7.256850 6.763194 33 H 9.082943 10.036307 10.088862 9.190143 8.144395 34 H 5.130299 6.017345 5.859942 4.746421 3.564673 35 H 6.797624 8.066602 8.396718 7.543976 6.170919 36 H 2.929301 4.245966 5.259988 5.268302 4.272719 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285362 9.081963 8.713662 7.448273 6.462974 42 H 11.926883 12.928203 12.768837 11.570977 10.447659 43 H 11.040691 12.203105 12.317364 11.281470 10.017614 44 H 7.090754 8.244614 8.557828 7.787014 6.556627 45 H 5.413433 6.511712 6.812637 6.099618 4.913814 46 H 6.457843 7.445117 7.323681 6.167810 4.937677 47 H 6.776716 7.932026 8.084714 7.119856 5.808022 48 H 7.837834 8.941697 8.944277 7.835636 6.553120 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660984 5.655549 6.493299 7.263080 7.268247 33 H 3.139867 3.619051 4.026064 4.049338 3.616196 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758638 4.033984 4.985818 5.040570 4.088537 36 H 7.308531 8.324966 9.605880 10.026605 9.206686 37 H 8.337305 9.155014 10.520321 11.155525 10.503051 38 H 10.059592 10.651299 12.034973 12.853469 12.377015 39 H 8.172541 8.225627 9.514297 10.638465 10.605575 40 H 5.921323 6.165150 7.505909 8.506512 8.338095 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899075 4.952535 4.021218 45 H 3.460110 4.490120 5.708639 6.124916 5.416834 46 H 3.319200 3.651099 4.734075 5.440770 5.224090 47 H 4.011039 4.727884 5.640797 5.965557 5.414583 48 H 2.674016 3.196307 3.933210 4.245556 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516399 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934849 4.911499 0.000000 35 H 2.822061 7.124884 4.814851 3.506071 0.000000 36 H 7.851678 8.718847 8.589418 5.264573 5.207349 37 H 9.126932 8.298083 9.263283 5.657351 6.806065 38 H 11.029201 9.025808 10.875319 7.038968 8.934050 39 H 9.456479 7.310663 9.459415 5.028716 8.083660 40 H 7.142020 6.411355 7.557662 2.781543 5.630640 41 H 3.363022 5.301003 4.159834 3.175948 4.518453 42 H 3.383933 8.049207 4.813682 6.931871 6.047473 43 H 2.131760 8.058605 4.140118 6.556103 4.556138 44 H 2.785537 5.155752 2.705625 3.635895 2.578560 45 H 4.092607 4.583712 3.796956 2.550769 3.021592 46 H 4.245162 7.382244 6.227243 2.679917 3.059485 47 H 4.435593 8.574528 6.848999 3.916091 2.519365 48 H 3.077750 7.890655 5.746820 3.777902 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318202 0.000000 38 H 4.710392 2.458442 0.000000 39 H 6.280031 4.949500 4.293819 0.000000 40 H 4.740676 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831846 10.124660 7.389839 5.487350 42 H 11.088050 12.237943 13.925131 11.616256 9.525931 43 H 9.708404 11.138181 13.116490 11.561493 9.251072 44 H 6.066341 7.098765 9.049589 8.302115 6.116755 45 H 4.852529 5.510593 7.327839 6.672136 4.604490 46 H 5.807938 6.890393 8.470667 6.393407 4.055688 47 H 5.354477 6.961440 8.862511 7.537788 5.147902 48 H 6.693418 8.112300 9.930213 8.103194 5.716270 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951105 4.496247 0.000000 45 H 4.572983 7.182440 6.060079 1.771719 0.000000 46 H 3.492028 6.395894 6.057933 4.764046 4.401445 47 H 4.896172 6.880264 5.993622 4.925800 4.822363 48 H 3.557672 5.141862 4.557518 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209522607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000018 -0.000003 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2868 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1285 224. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 3 cycles NFock= 3 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 -0.000000045 -0.000000551 -0.000000551 2 9 0.000000082 -0.000000085 -0.000000136 3 9 0.000000708 0.000000843 0.000000395 4 8 0.000000154 0.000000223 0.000000100 5 7 -0.000000188 -0.000000017 0.000000235 6 7 -0.000000508 0.000000359 0.000000651 7 7 -0.000000440 0.000000348 0.000000708 8 7 0.000000014 -0.000000272 -0.000000242 9 7 -0.000000344 -0.000000220 0.000000134 10 6 -0.000000455 0.000000304 0.000000673 11 6 -0.000000452 0.000000527 0.000000693 12 6 -0.000000203 -0.000000064 0.000000079 13 6 0.000000114 0.000000050 -0.000000004 14 6 0.000000183 -0.000000186 -0.000000273 15 6 0.000000523 -0.000000031 -0.000000391 16 6 -0.000000037 -0.000000278 -0.000000373 17 6 -0.000000202 -0.000000583 -0.000000511 18 6 -0.000000138 -0.000000405 -0.000000322 19 6 -0.000000528 -0.000000037 -0.000000160 20 6 -0.000000170 -0.000000344 -0.000000238 21 6 -0.000000363 -0.000000537 -0.000000254 22 6 -0.000000310 -0.000000559 -0.000000240 23 6 -0.000000267 -0.000000282 -0.000000040 24 6 -0.000000098 -0.000000074 0.000000126 25 6 0.000000012 -0.000000138 -0.000000073 26 6 0.000000233 0.000000247 0.000000064 27 6 0.000000429 0.000000482 0.000000197 28 6 0.000000569 0.000000602 0.000000274 29 6 0.000000515 0.000000533 0.000000189 30 6 0.000000363 0.000000292 0.000000053 31 6 0.000000224 0.000000144 0.000000016 32 1 -0.000000575 0.000000452 0.000000876 33 1 -0.000000282 0.000000272 0.000000511 34 1 0.000000100 0.000000091 0.000000062 35 1 0.000000140 -0.000000236 -0.000000343 36 1 -0.000000308 -0.000000783 -0.000000606 37 1 -0.000000533 -0.000000695 -0.000000378 38 1 -0.000000608 -0.000000615 -0.000000263 39 1 -0.000000004 0.000000116 0.000000083 40 1 0.000000118 0.000000022 -0.000000083 41 1 0.000000442 0.000000547 0.000000264 42 1 0.000000637 0.000000646 0.000000241 43 1 0.000000337 0.000000213 -0.000000004 44 1 -0.000000272 -0.000000118 0.000000065 45 1 -0.000000326 -0.000000140 0.000000077 46 1 0.000000563 0.000000069 -0.000000325 47 1 0.000000569 -0.000000188 -0.000000592 48 1 0.000000626 0.000000059 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000876 RMS 0.000000371 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 0.000000036 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 143 DE= 9.09D-12 DEPred=-5.43D-12 R=-1.68D+00 Trust test=-1.68D+00 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-2.62026004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10700 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 -0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 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0.00000 0.00000 2.09652 A59 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 0.00000 0.00000 -0.00000 -0.00000 2.08219 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 -0.00000 0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 -0.00000 0.00000 0.00000 0.00000 2.13567 A68 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A69 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A70 2.08900 -0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A73 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 -0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 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3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.305534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972940 7.928233 6.664848 2 9 0 -2.016158 10.804512 2.820268 3 9 0 2.344732 9.414220 -0.075980 4 8 0 1.087827 8.427470 4.442853 5 7 0 1.127869 11.183928 5.098861 6 7 0 2.113247 10.903759 5.981209 7 7 0 2.743700 12.571495 4.596175 8 7 0 -0.486052 7.382805 6.488532 9 7 0 3.760026 4.253282 12.002148 10 6 0 3.054936 11.759035 5.639428 11 6 0 1.526699 12.177256 4.283529 12 6 0 -0.105706 10.428697 5.104395 13 6 0 -0.056822 9.192878 4.166631 14 6 0 -1.345883 8.330528 4.365788 15 6 0 -1.351016 7.105471 3.440806 16 6 0 -1.469448 7.876131 5.796978 17 6 0 -2.189793 7.236986 8.030584 18 6 0 -0.870081 7.019986 7.764933 19 6 0 2.981391 4.724880 11.288177 20 6 0 0.124258 6.439272 8.684718 21 6 0 -0.111603 6.383494 10.062088 22 6 0 0.818858 5.820880 10.917630 23 6 0 2.013435 5.307974 10.404200 24 6 0 2.264011 5.367356 9.031251 25 6 0 1.324904 5.929152 8.183013 26 6 0 0.055935 9.654894 2.717219 27 6 0 1.166445 9.314374 1.949500 28 6 0 1.262913 9.758371 0.642230 29 6 0 0.289381 10.541621 0.048758 30 6 0 -0.823597 10.889363 0.803615 31 6 0 -0.916901 10.443655 2.108417 32 1 0 3.998583 11.804303 6.164274 33 1 0 0.904284 12.576093 3.495506 34 1 0 0.953508 8.014722 5.316070 35 1 0 -2.208344 8.957935 4.130503 36 1 0 -2.739657 7.013095 8.931729 37 1 0 -1.023536 6.799223 10.475489 38 1 0 0.630503 5.783443 11.984224 39 1 0 3.191751 4.971227 8.635016 40 1 0 1.514491 5.971126 7.117726 41 1 0 1.950170 8.707151 2.381135 42 1 0 0.405457 10.868361 -0.977356 43 1 0 -1.620078 11.499973 0.395485 44 1 0 -0.926495 11.086842 4.818669 45 1 0 -0.258416 10.105054 6.133489 46 1 0 -0.459437 6.501163 3.614707 47 1 0 -2.233425 6.489524 3.627002 48 1 0 -1.363286 7.411819 2.393493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895836 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655784 4.232946 4.793051 0.000000 5 N 5.465208 3.901391 5.602821 2.833727 0.000000 6 N 5.932151 5.201287 6.241942 3.090312 1.352036 7 N 7.649788 5.378878 5.653016 4.465239 2.188366 8 N 2.552095 5.244565 7.431877 2.784461 4.357116 9 N 9.344777 12.672404 13.210583 9.039216 10.130028 10 C 7.215388 5.880032 6.218395 4.049770 2.082438 11 C 6.631111 4.071535 5.225788 3.778742 1.345561 12 C 4.111978 3.001384 5.819802 2.422203 1.446413 13 C 4.042791 2.872117 4.880184 1.404411 2.497364 14 C 2.845142 2.993075 5.875741 2.436859 3.846913 15 C 3.701624 3.809250 5.599702 2.949532 5.052507 16 C 1.736779 4.211307 7.169751 2.945723 4.263208 17 C 1.719411 6.317023 9.540369 5.003185 5.931292 18 C 2.541085 6.331338 8.806094 4.104952 5.332744 19 C 8.190891 11.560402 12.310130 8.009570 9.135780 20 C 3.986165 7.617642 9.514760 4.782762 6.031365 21 C 4.702628 8.695786 10.862749 6.098547 7.015275 22 C 6.074934 9.921752 11.666184 6.984940 7.919333 23 C 6.761098 10.196351 11.260781 6.791588 7.966033 24 C 6.291550 9.298324 9.966207 5.639247 7.112456 25 C 4.977209 7.980656 9.022013 4.504064 6.096186 26 C 5.266803 2.371879 3.619182 2.355671 3.026419 27 C 6.425760 3.620458 2.345400 2.647562 3.662676 28 C 7.587080 4.073153 1.343353 4.030718 4.681027 29 C 7.825930 3.614677 2.347564 4.941176 5.159376 30 C 6.909560 2.344417 3.603893 4.791504 4.726958 31 C 5.596044 1.358424 4.058273 3.678795 3.697546 32 H 7.992285 6.954069 6.883930 4.778995 3.124255 33 H 6.832291 3.481872 4.982754 4.259369 2.135149 34 H 4.152550 4.778167 5.741803 0.975147 3.181423 35 H 2.840387 2.272333 6.215561 3.353163 4.125903 36 H 2.455737 7.228295 10.618627 6.066308 6.858897 37 H 4.426716 8.696553 11.380550 6.595584 7.263766 38 H 6.773528 10.779334 12.711005 8.004517 8.764749 39 H 7.115395 9.744784 9.815248 5.826349 7.440541 40 H 4.916543 7.368531 8.018329 3.656585 5.603445 41 H 6.572208 4.508162 2.587091 2.252229 3.767843 42 H 8.857833 4.504470 2.586076 5.983498 6.127143 43 H 7.341150 2.553453 4.504704 5.757969 5.456450 44 H 4.192031 2.293618 6.120145 3.357229 2.075655 45 H 3.519876 3.815276 6.768392 2.735856 2.038678 46 H 4.202093 4.644709 5.474526 2.605861 5.162417 47 H 3.441697 4.395128 6.574606 3.930899 5.958364 48 H 4.593707 3.481199 4.884394 3.352519 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405775 6.398032 0.000000 9 N 9.120988 11.183649 7.630403 0.000000 10 C 1.317228 1.358431 5.693063 9.864973 0.000000 11 C 2.201806 1.316914 5.648006 11.285132 2.085396 12 C 2.432743 3.601248 3.367188 10.032877 3.470694 13 C 3.305905 4.409363 2.975202 10.018147 4.293871 14 C 4.603986 5.896064 2.478615 10.050285 5.722240 15 C 5.734262 6.926687 3.180206 10.370839 6.775102 16 C 4.694271 6.421759 1.299494 8.886876 5.964212 17 C 6.013428 8.036884 2.302590 7.750881 7.326236 18 C 5.212064 7.343003 1.381418 6.859047 6.510155 19 C 8.191223 10.315462 6.490325 1.156906 9.021813 20 C 5.585399 7.821880 2.466975 5.385415 6.794302 21 C 6.483543 8.736150 3.729496 4.826090 7.647440 22 C 7.202733 9.446513 4.874352 3.504855 8.253554 23 C 7.133416 9.328728 5.087712 2.591600 8.087272 24 C 6.322757 8.473466 4.253270 3.507912 7.278983 25 C 5.496921 7.681088 2.874707 4.829508 6.591690 26 C 4.055346 4.388750 4.436095 11.362553 4.686227 27 C 4.435905 4.483465 5.202356 11.549763 4.812310 28 C 5.526271 5.073468 6.548392 12.868151 5.673269 29 C 6.217041 5.551853 7.214576 13.945326 6.354996 30 C 5.952540 5.471626 6.687912 13.800518 6.259747 31 C 4.938827 4.910870 5.360955 12.572998 5.474829 32 H 2.097375 2.149941 6.306088 9.547544 1.080732 33 H 3.230636 2.143583 6.153168 12.238766 3.144724 34 H 3.183385 4.948456 1.961203 8.168757 4.305862 35 H 5.087976 6.147960 3.317774 10.941572 6.150214 36 H 6.884294 8.930847 3.344343 7.699994 8.181717 37 H 6.847275 9.059664 4.065130 5.629828 8.038729 38 H 8.028223 10.253122 5.831577 3.483623 9.046658 39 H 6.587928 8.618414 4.893806 3.489406 7.420688 40 H 5.097160 7.171753 2.528022 5.643668 6.169135 41 H 4.220451 4.524295 4.955782 10.755297 4.599019 42 H 7.165153 6.279514 8.287543 14.949245 7.182956 43 H 6.744887 6.151140 7.440585 14.702879 7.030064 44 H 3.259609 3.965353 4.086847 10.966466 4.120349 45 H 2.507171 4.178441 2.754726 9.210443 3.736048 46 H 5.621556 6.933419 3.006139 9.654326 6.640447 47 H 6.627316 7.918424 3.469815 10.538752 7.732036 48 H 6.095214 6.952798 4.188046 11.338030 6.996790 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380491 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891896 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975745 2.527324 1.506669 2.481832 17 C 7.229039 4.805519 4.827547 3.916471 4.667644 18 C 6.667996 4.391132 4.281429 3.673976 4.351630 19 C 10.330495 8.961186 8.939248 8.924431 9.274599 20 C 7.366259 5.365361 5.294171 4.938757 5.488066 21 C 8.345266 6.398626 6.530854 6.145098 6.774863 22 C 9.214980 7.475326 7.596919 7.342416 7.890590 23 C 9.213391 7.668148 7.634508 7.542100 7.939734 24 C 8.334221 6.830295 6.609495 6.601384 6.880592 25 C 7.367870 5.636527 5.356529 5.241271 5.570709 26 C 3.313425 2.514659 1.525440 2.537089 3.000441 27 C 3.711276 3.579587 2.535115 3.621904 3.666177 28 C 4.379457 4.715228 3.805638 4.765442 4.658598 29 C 4.705267 5.072308 4.346934 5.118571 5.099414 30 C 4.392307 4.384551 3.843940 4.416955 4.642282 31 C 3.702387 3.103892 2.557425 3.121707 3.620385 32 H 3.128339 4.456548 5.220769 6.623065 7.623287 33 H 1.080487 2.867039 3.580541 4.883182 5.917523 34 H 4.326822 2.644620 1.931329 2.507982 3.107118 35 H 4.933355 2.744575 2.164614 1.092171 2.154604 36 H 8.153289 5.766499 5.886868 4.952378 5.664547 37 H 8.588790 6.547071 6.816583 6.306921 7.048957 38 H 10.049115 8.333812 8.556368 8.272503 8.869282 39 H 8.581066 7.288517 6.952843 7.078229 7.222987 40 H 6.822673 5.152521 4.643024 4.617541 4.797667 41 H 3.979957 3.821843 2.729824 3.865832 3.819177 42 H 5.536000 6.119010 5.429691 6.169034 6.063390 43 H 5.047554 5.061106 4.689136 5.087619 5.353319 44 H 2.737433 1.090178 2.183709 2.824581 4.234388 45 H 3.301971 1.089541 2.177438 2.730622 4.176340 46 H 6.050628 4.215426 2.777058 2.167137 1.091028 47 H 6.849808 4.714548 3.512396 2.173207 1.092111 48 H 5.885036 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473752 4.228516 0.000000 21 C 4.718355 3.028916 2.501466 3.717648 1.398531 22 C 5.973397 4.403677 3.772250 2.452564 2.418837 23 C 6.320791 5.198295 4.267479 1.434696 2.793822 24 C 5.540144 4.932871 3.762616 2.453797 2.418188 25 C 4.158401 3.753233 2.486498 3.719712 1.397670 26 C 3.869846 6.254712 5.768853 10.311385 6.779081 27 C 4.880529 7.249790 6.575022 10.562592 7.396994 28 C 6.130257 8.536178 7.923466 11.900646 8.774655 29 C 6.575740 8.987572 8.560702 12.938544 9.562235 30 C 5.867739 8.211907 7.964558 12.743815 9.100193 31 C 4.528021 6.853834 6.612101 11.496480 7.769610 32 H 6.742760 7.914511 7.011112 8.798142 7.081426 33 H 5.746392 7.658087 7.228188 11.255294 8.074462 34 H 2.474105 4.225375 3.211216 7.113468 3.810182 35 H 2.119766 4.262938 4.330782 9.802265 5.703119 36 H 3.490691 1.079139 2.203809 6.596905 2.931262 37 H 4.821517 2.743966 2.723857 4.582881 2.157279 38 H 6.860842 5.069332 4.645773 2.670527 3.401931 39 H 6.182208 5.870265 4.631731 2.672863 3.401049 40 H 3.778533 4.019630 2.684244 4.593210 2.146479 41 H 4.904321 7.156602 6.307585 9.811080 6.943514 42 H 7.639392 10.053118 9.636628 13.957832 10.632571 43 H 6.506232 8.763125 8.656878 13.628138 9.867360 44 H 3.400081 5.170465 5.022247 9.879305 6.135986 45 H 2.558894 3.943982 3.543076 8.124865 4.482540 46 H 2.770012 4.799535 4.202641 8.595151 5.103876 47 H 2.686100 4.466782 4.388915 9.434080 5.580474 48 H 3.436651 5.700042 5.408249 10.257254 6.537442 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781852 2.419209 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042216 9.084517 9.045286 7.945161 6.735454 27 C 8.719951 9.630818 9.394178 8.181369 7.095175 28 C 10.100139 11.012940 10.754784 9.521496 8.457551 29 C 10.849774 11.861624 11.730243 10.552600 9.408150 30 C 10.321294 11.431556 11.461757 10.378819 9.147418 31 C 8.966287 10.098769 10.187350 9.154925 7.893488 32 H 7.840393 8.276859 8.007501 7.256900 6.763229 33 H 9.082968 10.036340 10.088896 9.190170 8.144413 34 H 5.130307 6.017353 5.859948 4.746423 3.564673 35 H 6.797630 8.066608 8.396720 7.543975 6.170916 36 H 2.929296 4.245964 5.259990 5.268306 4.272723 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285368 9.081969 8.713666 7.448273 6.462973 42 H 11.926890 12.928211 12.768841 11.570977 10.447657 43 H 11.040701 12.203116 12.317372 11.281471 10.017613 44 H 7.090767 8.244631 8.557842 7.787021 6.556628 45 H 5.413451 6.511734 6.812654 6.099627 4.913818 46 H 6.457830 7.445100 7.323662 6.167791 4.937661 47 H 6.776703 7.932009 8.084695 7.119839 5.808008 48 H 7.837826 8.941686 8.944263 7.835621 6.553107 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660974 5.655534 6.493281 7.263063 7.268232 33 H 3.139878 3.619071 4.026084 4.049352 3.616201 34 H 3.201536 3.615001 4.998082 5.879699 5.637723 35 H 2.758638 4.033984 4.985817 5.040569 4.088535 36 H 7.308527 8.324964 9.605878 10.026601 9.206681 37 H 8.337318 9.155024 10.520332 11.155537 10.503064 38 H 10.059605 10.651309 12.034983 12.853481 12.377029 39 H 8.172539 8.225625 9.514294 10.638462 10.605574 40 H 5.921317 6.165144 7.505902 8.506505 8.338088 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726121 3.969152 4.899080 4.952542 4.021224 45 H 3.460110 4.490118 5.708638 6.124918 5.416837 46 H 3.319203 3.651104 4.734080 5.440774 5.224093 47 H 4.011040 4.727886 5.640798 5.965557 5.414583 48 H 2.674018 3.196308 3.933211 4.245557 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516389 0.000000 33 H 3.128581 4.158445 0.000000 34 H 4.437025 4.934862 4.911516 0.000000 35 H 2.822060 7.124885 4.814846 3.506071 0.000000 36 H 7.851673 8.718850 8.589398 5.264571 5.207347 37 H 9.126946 8.298137 9.263308 5.657361 6.806074 38 H 11.029216 9.025882 10.875357 7.038978 8.934058 39 H 9.456478 7.310710 9.459442 5.028716 8.083656 40 H 7.142014 6.411375 7.557673 2.781537 5.630633 41 H 3.363022 5.300989 4.159857 3.175947 4.518453 42 H 3.383933 8.049187 4.813696 6.931871 6.047471 43 H 2.131760 8.058591 4.140117 6.556103 4.556136 44 H 2.785543 5.155753 2.705620 3.635896 2.578557 45 H 4.092610 4.583714 3.796954 2.550769 3.021598 46 H 4.245165 7.382245 6.227256 2.679909 3.059485 47 H 4.435594 8.574529 6.849002 3.916085 2.519364 48 H 3.077752 7.890650 5.746828 3.777895 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318190 0.000000 38 H 4.710387 2.458442 0.000000 39 H 6.280036 4.949500 4.293819 0.000000 40 H 4.740683 4.289743 4.949693 2.472886 0.000000 41 H 8.232532 8.831856 10.124668 7.389836 5.487344 42 H 11.088047 12.237955 13.925142 11.616252 9.525924 43 H 9.708398 11.138195 13.116505 11.561492 9.251065 44 H 6.066319 7.098782 9.049611 8.302120 6.116749 45 H 4.852516 5.510616 7.327865 6.672141 4.604485 46 H 5.807943 6.890383 8.470650 6.393386 4.055673 47 H 5.354487 6.961430 8.862494 7.537769 5.147890 48 H 6.693423 8.112297 9.930203 8.103176 5.716256 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458666 5.951112 4.496253 0.000000 45 H 4.572979 7.182442 6.060083 1.771719 0.000000 46 H 3.492032 6.395897 6.057935 4.764045 4.401443 47 H 4.896175 6.880264 5.993621 4.925797 4.822364 48 H 3.557672 5.141863 4.557519 4.424711 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724175 0.0653930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5203968120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000033 0.000005 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2868 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 3 cycles NFock= 3 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 -0.000000155 -0.000000740 -0.000000634 2 9 0.000000098 -0.000000071 -0.000000072 3 9 0.000000684 0.000000836 0.000000400 4 8 0.000000099 0.000000152 0.000000160 5 7 -0.000000348 0.000000329 0.000000576 6 7 -0.000000431 0.000000059 0.000000299 7 7 -0.000000519 0.000000523 0.000000735 8 7 0.000000023 -0.000000091 -0.000000121 9 7 -0.000000371 -0.000000028 0.000000075 10 6 -0.000000543 0.000000389 0.000000897 11 6 -0.000000257 0.000000057 0.000000337 12 6 -0.000000256 0.000000043 0.000000233 13 6 0.000000144 0.000000081 -0.000000040 14 6 0.000000241 -0.000000014 -0.000000271 15 6 0.000000546 -0.000000061 -0.000000398 16 6 0.000000137 -0.000000306 -0.000000314 17 6 -0.000000189 -0.000000732 -0.000000478 18 6 -0.000000101 -0.000000386 -0.000000399 19 6 -0.000000153 -0.000000443 0.000000229 20 6 -0.000000205 -0.000000392 -0.000000220 21 6 -0.000000425 -0.000000492 -0.000000376 22 6 -0.000000530 -0.000000354 -0.000000134 23 6 -0.000000305 -0.000000178 -0.000000106 24 6 -0.000000086 -0.000000096 -0.000000178 25 6 -0.000000198 -0.000000114 -0.000000126 26 6 0.000000231 0.000000240 0.000000055 27 6 0.000000365 0.000000446 0.000000216 28 6 0.000000574 0.000000593 0.000000216 29 6 0.000000554 0.000000549 0.000000216 30 6 0.000000366 0.000000315 0.000000080 31 6 0.000000251 0.000000131 0.000000014 32 1 -0.000000559 0.000000469 0.000000901 33 1 -0.000000252 0.000000238 0.000000475 34 1 0.000000098 0.000000138 0.000000022 35 1 0.000000138 -0.000000202 -0.000000371 36 1 -0.000000310 -0.000000814 -0.000000625 37 1 -0.000000484 -0.000000663 -0.000000391 38 1 -0.000000551 -0.000000567 -0.000000187 39 1 0.000000052 0.000000066 0.000000089 40 1 0.000000089 -0.000000034 -0.000000072 41 1 0.000000424 0.000000518 0.000000242 42 1 0.000000647 0.000000663 0.000000240 43 1 0.000000358 0.000000246 0.000000005 44 1 -0.000000265 -0.000000097 0.000000016 45 1 -0.000000342 -0.000000173 0.000000049 46 1 0.000000556 0.000000079 -0.000000323 47 1 0.000000542 -0.000000196 -0.000000582 48 1 0.000000622 0.000000086 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000901 RMS 0.000000372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000085 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 144 DE= 2.77D-11 DEPred=-8.31D-12 R=-3.34D+00 Trust test=-3.34D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.79838223D-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= 2.32132172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 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2.09652 A59 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A60 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A61 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08219 -0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.10458 0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A71 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A72 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A73 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A74 2.13868 -0.00000 0.00000 -0.00000 -0.00000 2.13868 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 -0.00000 0.00000 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0.00000 0.00000 0.00001 0.00001 3.13968 D30 0.89624 0.00000 0.00000 -0.00003 -0.00003 0.89622 D31 3.01448 -0.00000 0.00000 -0.00002 -0.00002 3.01445 D32 -1.15065 -0.00000 0.00000 -0.00003 -0.00003 -1.15068 D33 3.02708 -0.00000 0.00000 -0.00003 -0.00003 3.02705 D34 -1.13787 -0.00000 0.00000 -0.00002 -0.00002 -1.13790 D35 0.98018 -0.00000 0.00000 -0.00003 -0.00003 0.98016 D36 -1.16550 0.00000 0.00000 -0.00002 -0.00002 -1.16552 D37 0.95274 -0.00000 0.00000 -0.00002 -0.00002 0.95272 D38 3.07080 -0.00000 0.00000 -0.00002 -0.00002 3.07077 D39 -1.04190 0.00000 0.00000 -0.00001 -0.00001 -1.04191 D40 1.08789 -0.00000 0.00000 -0.00001 -0.00001 1.08788 D41 -3.13039 0.00000 0.00000 -0.00001 -0.00001 -3.13039 D42 3.12659 -0.00000 0.00000 -0.00001 -0.00001 3.12658 D43 -1.02681 -0.00000 0.00000 -0.00001 -0.00001 -1.02682 D44 1.03810 -0.00000 0.00000 -0.00001 -0.00001 1.03809 D45 1.01736 0.00000 0.00000 -0.00001 -0.00001 1.01735 D46 -3.13603 0.00000 0.00000 -0.00001 -0.00001 -3.13604 D47 -1.07113 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0.00000 0.00000 0.00000 0.00000 0.01280 D103 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-7.748703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972975 7.928122 6.664802 2 9 0 -2.016156 10.804540 2.820290 3 9 0 2.344706 9.414234 -0.075994 4 8 0 1.087807 8.427445 4.442835 5 7 0 1.127887 11.183876 5.098895 6 7 0 2.113232 10.903687 5.981272 7 7 0 2.743771 12.571393 4.596243 8 7 0 -0.486061 7.382805 6.488516 9 7 0 3.760084 4.253450 12.002174 10 6 0 3.054954 11.758936 5.639512 11 6 0 1.526769 12.177184 4.283563 12 6 0 -0.105707 10.428676 5.104400 13 6 0 -0.056835 9.192866 4.166623 14 6 0 -1.345903 8.330525 4.365772 15 6 0 -1.351053 7.105484 3.440768 16 6 0 -1.469466 7.876101 5.796954 17 6 0 -2.189819 7.236890 8.030540 18 6 0 -0.870094 7.019952 7.764906 19 6 0 2.981434 4.725007 11.288193 20 6 0 0.124257 6.439275 8.684701 21 6 0 -0.111588 6.383549 10.062076 22 6 0 0.818887 5.820974 10.917628 23 6 0 2.013462 5.308057 10.404204 24 6 0 2.264021 5.367386 9.031250 25 6 0 1.324901 5.929144 8.183001 26 6 0 0.055922 9.654898 2.717216 27 6 0 1.166425 9.314373 1.949489 28 6 0 1.262895 9.758388 0.642225 29 6 0 0.289372 10.541662 0.048768 30 6 0 -0.823600 10.889407 0.803634 31 6 0 -0.916906 10.443680 2.108429 32 1 0 3.998586 11.804184 6.164387 33 1 0 0.904388 12.576029 3.495517 34 1 0 0.953493 8.014705 5.316057 35 1 0 -2.208359 8.957945 4.130503 36 1 0 -2.739685 7.012961 8.931674 37 1 0 -1.023518 6.799292 10.475469 38 1 0 0.630546 5.783581 11.984227 39 1 0 3.191759 4.971249 8.635020 40 1 0 1.514476 5.971081 7.117711 41 1 0 1.950143 8.707134 2.381112 42 1 0 0.405449 10.868417 -0.977340 43 1 0 -1.620073 11.500035 0.395516 44 1 0 -0.926475 11.086844 4.818666 45 1 0 -0.258442 10.105027 6.133488 46 1 0 -0.459477 6.501167 3.614651 47 1 0 -2.233465 6.489541 3.626960 48 1 0 -1.363329 7.411852 2.393460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895871 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655793 4.232945 4.793053 0.000000 5 N 5.465259 3.901402 5.602835 2.833713 0.000000 6 N 5.932175 5.201297 6.241997 3.090317 1.352036 7 N 7.649842 5.378911 5.653026 4.465205 2.188366 8 N 2.552095 5.244554 7.431873 2.784447 4.357065 9 N 9.344776 12.672361 13.210569 9.039187 10.129883 10 C 7.215419 5.880055 6.218448 4.049757 2.082438 11 C 6.631177 4.071564 5.225768 3.778703 1.345561 12 C 4.112037 3.001374 5.819802 2.422203 1.446413 13 C 4.042814 2.872115 4.880185 1.404410 2.497362 14 C 2.845141 2.993076 5.875739 2.436858 3.846910 15 C 3.701588 3.809247 5.599694 2.949535 5.052505 16 C 1.736779 4.211313 7.169748 2.945721 4.263204 17 C 1.719412 6.317040 9.540369 5.003187 5.931308 18 C 2.541085 6.331334 8.806091 4.104945 5.332710 19 C 8.190890 11.560364 12.310119 8.009544 9.135646 20 C 3.986164 7.617626 9.514754 4.782748 6.031294 21 C 4.702628 8.695746 10.862729 6.098519 7.015169 22 C 6.074934 9.921708 11.666163 6.984909 7.919208 23 C 6.761096 10.196318 11.260771 6.791564 7.965915 24 C 6.291547 9.298310 9.966212 5.639237 7.112367 25 C 4.977206 7.980652 9.022020 4.504061 6.096124 26 C 5.266820 2.371879 3.619181 2.355671 3.026430 27 C 6.425768 3.620457 2.345400 2.647564 3.662688 28 C 7.587087 4.073153 1.343353 4.030720 4.681041 29 C 7.825943 3.614678 2.347564 4.941177 5.159392 30 C 6.909580 2.344417 3.603893 4.791504 4.726973 31 C 5.596068 1.358424 4.058273 3.678794 3.697560 32 H 7.992304 6.954092 6.884006 4.778989 3.124255 33 H 6.832374 3.481908 4.982685 4.259319 2.135149 34 H 4.152560 4.778164 5.741809 0.975147 3.181386 35 H 2.840395 2.272336 6.215563 3.353162 4.125905 36 H 2.455739 7.228318 10.618627 6.066312 6.858924 37 H 4.426717 8.696499 11.380519 6.595547 7.263654 38 H 6.773530 10.779277 12.710976 8.004480 8.764607 39 H 7.115392 9.744780 9.815262 5.826347 7.440462 40 H 4.916538 7.368548 8.018352 3.656601 5.603418 41 H 6.572210 4.508161 2.587091 2.252232 3.767851 42 H 8.857845 4.504470 2.586076 5.983499 6.127158 43 H 7.341175 2.553453 4.504704 5.757969 5.456465 44 H 4.192123 2.293602 6.120126 3.357228 2.075655 45 H 3.519928 3.815253 6.768400 2.735868 2.038677 46 H 4.202058 4.644704 5.474510 2.605864 5.162409 47 H 3.441638 4.395129 6.574599 3.930901 5.958361 48 H 4.593675 3.481192 4.884390 3.352527 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257682 0.000000 8 N 4.405705 6.397965 0.000000 9 N 9.120802 11.183420 7.630402 0.000000 10 C 1.317228 1.358431 5.692988 9.864735 0.000000 11 C 2.201806 1.316914 5.647953 11.284955 2.085397 12 C 2.432742 3.601248 3.367162 10.032798 3.470693 13 C 3.305912 4.409356 2.975188 10.018112 4.293874 14 C 4.603979 5.896059 2.478617 10.050288 5.722234 15 C 5.734263 6.926678 3.180233 10.370896 6.775100 16 C 4.694250 6.421748 1.299494 8.886875 5.964191 17 C 6.013414 8.036892 2.302590 7.750880 7.326224 18 C 5.212003 7.342952 1.381418 6.859047 6.510089 19 C 8.191048 10.315254 6.490325 1.156906 9.021594 20 C 5.585295 7.821778 2.466975 5.385415 6.794185 21 C 6.483397 8.736008 3.729487 4.826091 7.647277 22 C 7.202563 9.446335 4.874345 3.504856 8.253356 23 C 7.133257 9.328549 5.087712 2.591600 8.087078 24 C 6.322636 8.473321 4.253276 3.507912 7.278830 25 C 5.496831 7.680983 2.874716 4.829508 6.591577 26 C 4.055375 4.388761 4.436085 11.362521 4.686255 27 C 4.435948 4.483470 5.202348 11.549740 4.812349 28 C 5.526320 5.073485 6.548386 12.868129 5.673319 29 C 6.217084 5.551883 7.214570 13.945299 6.355047 30 C 5.952572 5.471662 6.687905 13.800485 6.259790 31 C 4.938851 4.910899 5.360946 12.572962 5.474862 32 H 2.097375 2.149941 6.306006 9.547263 1.080732 33 H 3.230636 2.143583 6.153126 12.238608 3.144724 34 H 3.183351 4.948397 1.961192 8.168730 4.305813 35 H 5.087968 6.147969 3.317771 10.941563 6.150214 36 H 6.884288 8.930869 3.344343 7.699991 8.181714 37 H 6.847121 9.059521 4.065113 5.629831 8.038562 38 H 8.028033 10.252923 5.831567 3.483623 9.046437 39 H 6.587823 8.618272 4.893817 3.489406 7.420544 40 H 5.097117 7.171687 2.528042 5.643669 6.169069 41 H 4.220497 4.524284 4.955774 10.755278 4.599051 42 H 7.165198 6.279547 8.287538 14.949219 7.183011 43 H 6.744914 6.151182 7.440579 14.702843 7.030107 44 H 3.259604 3.965358 4.086841 10.966398 4.120348 45 H 2.507163 4.178441 2.754696 9.210374 3.736043 46 H 5.621558 6.933395 3.006175 9.654402 6.640438 47 H 6.627311 7.918417 3.469848 10.538831 7.732029 48 H 6.095227 6.952797 4.188069 11.338088 6.996801 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380478 1.552109 0.000000 14 C 4.801644 2.546742 1.563646 0.000000 15 C 5.891884 3.919459 2.561059 1.535051 0.000000 16 C 5.455923 2.975754 2.527326 1.506669 2.481831 17 C 7.229064 4.805550 4.827558 3.916472 4.667634 18 C 6.667963 4.391125 4.281423 3.673977 4.351644 19 C 10.330335 8.961115 8.939217 8.924434 9.274653 20 C 7.366183 5.365329 5.294156 4.938760 5.488097 21 C 8.345156 6.398565 6.530821 6.145089 6.774893 22 C 9.214842 7.475253 7.596882 7.342410 7.890630 23 C 9.213253 7.668086 7.634480 7.542102 7.939783 24 C 8.334111 6.830257 6.609483 6.601396 6.880642 25 C 7.367793 5.636507 5.356526 5.241284 5.570752 26 C 3.313421 2.514658 1.525440 2.537087 3.000435 27 C 3.711258 3.579589 2.535116 3.621902 3.666169 28 C 4.379446 4.715227 3.805639 4.765440 4.658590 29 C 4.705270 5.072304 4.346934 5.118571 5.099409 30 C 4.392323 4.384544 3.843940 4.416956 4.642279 31 C 3.702403 3.103886 2.557424 3.121708 3.620381 32 H 3.128339 4.456547 5.220774 6.623057 7.623287 33 H 1.080487 2.867040 3.580520 4.883181 5.917505 34 H 4.326768 2.644610 1.931327 2.507988 3.107140 35 H 4.933367 2.744572 2.164613 1.092171 2.154604 36 H 8.153329 5.766540 5.886882 4.952380 5.664531 37 H 8.588677 6.546998 6.816539 6.306901 7.048975 38 H 10.048960 8.333727 8.556322 8.272492 8.869321 39 H 8.580959 7.288489 6.952840 7.078248 7.223043 40 H 6.822628 5.152530 4.643041 4.617565 4.797711 41 H 3.979926 3.821848 2.729825 3.865828 3.819168 42 H 5.536003 6.119005 5.429690 6.169034 6.063386 43 H 5.047579 5.061097 4.689135 5.087622 5.353317 44 H 2.737441 1.090178 2.183709 2.824593 4.234394 45 H 3.301974 1.089541 2.177439 2.730613 4.176337 46 H 6.050602 4.215428 2.777055 2.167137 1.091028 47 H 6.849801 4.714549 3.512395 2.173208 1.092111 48 H 5.885027 4.246414 2.832498 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432366 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702157 0.000000 20 C 3.597708 2.533587 1.473751 4.228516 0.000000 21 C 4.718347 3.028922 2.501465 3.717648 1.398531 22 C 5.973391 4.403681 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540148 4.932864 3.762616 2.453798 2.418187 25 C 4.158407 3.753225 2.486497 3.719713 1.397670 26 C 3.869847 6.254720 5.768849 10.311357 6.779069 27 C 4.880527 7.249792 6.575017 10.562572 7.396985 28 C 6.130256 8.536181 7.923463 11.900628 8.774647 29 C 6.575741 8.987579 8.560700 12.938522 9.562226 30 C 5.867743 8.211918 7.964556 12.743786 9.100182 31 C 4.528024 6.853846 6.612098 11.496449 7.769597 32 H 6.742732 7.914484 7.011032 8.797882 7.081289 33 H 5.746401 7.658130 7.228171 11.255152 8.074403 34 H 2.474107 4.225379 3.211209 7.113443 3.810167 35 H 2.119767 4.262941 4.330780 9.802257 5.703115 36 H 3.490693 1.079139 2.203808 6.596902 2.931258 37 H 4.821502 2.743980 2.723854 4.582883 2.157278 38 H 6.860833 5.069340 4.645772 2.670527 3.401931 39 H 6.182216 5.870256 4.631731 2.672864 3.401049 40 H 3.778545 4.019618 2.684244 4.593211 2.146479 41 H 4.904317 7.156601 6.307579 9.811064 6.943506 42 H 7.639394 10.053125 9.636626 13.957811 10.632564 43 H 6.506237 8.763139 8.656877 13.628106 9.867348 44 H 3.400112 5.170524 5.022262 9.879246 6.135972 45 H 2.558895 3.944012 3.543067 8.124801 4.482508 46 H 2.770012 4.799526 4.202661 8.595223 5.103919 47 H 2.686098 4.466761 4.388932 9.434153 5.580514 48 H 3.436650 5.700032 5.408262 10.257308 6.537471 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042185 9.084484 9.045262 7.945154 6.735455 27 C 8.719926 9.630791 9.394160 8.181367 7.095179 28 C 10.100116 11.012915 10.754768 9.521496 8.457556 29 C 10.849746 11.861593 11.730224 10.552599 9.408155 30 C 10.321262 11.431520 11.461733 10.378814 9.147421 31 C 8.966253 10.098731 10.187324 9.154917 7.893488 32 H 7.840204 8.276629 8.007274 7.256720 6.763097 33 H 9.082880 10.036225 10.088777 9.190074 8.144348 34 H 5.130279 6.017323 5.859925 4.746413 3.564671 35 H 6.797611 8.066590 8.396713 7.543979 6.170924 36 H 2.929310 4.245972 5.259985 5.268292 4.272707 37 H 1.084137 2.132385 3.384096 3.865751 3.395237 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285347 9.081947 8.713652 7.448273 6.462977 42 H 11.926864 12.928182 12.768824 11.570977 10.447663 43 H 11.040667 12.203078 12.317346 11.281465 10.017615 44 H 7.090724 8.244575 8.557794 7.786997 6.556623 45 H 5.413388 6.511662 6.812598 6.099597 4.913804 46 H 6.457875 7.445156 7.323727 6.167856 4.937716 47 H 6.776748 7.932067 8.084760 7.119899 5.808057 48 H 7.837852 8.941722 8.944310 7.835672 6.553151 26 27 28 29 30 26 C 0.000000 27 C 1.392328 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.661008 5.655586 6.493347 7.263127 7.268284 33 H 3.139849 3.619014 4.026027 4.049317 3.616195 34 H 3.201537 3.615004 4.998086 5.879702 5.637724 35 H 2.758640 4.033984 4.985820 5.040573 4.088540 36 H 7.308539 8.324969 9.605883 10.026611 9.206696 37 H 8.337275 9.154988 10.520295 11.155496 10.503018 38 H 10.059561 10.651273 12.034948 12.853439 12.376981 39 H 8.172542 8.225632 9.514305 10.638471 10.605579 40 H 5.921337 6.165165 7.505925 8.506529 8.338111 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726108 3.969138 4.899061 4.952518 4.021199 45 H 3.460109 4.490125 5.708642 6.124913 5.416825 46 H 3.319193 3.651089 4.734065 5.440762 5.224084 47 H 4.011036 4.727879 5.640793 5.965555 5.414583 48 H 2.674013 3.196303 3.933206 4.245552 3.861638 31 32 33 34 35 31 C 0.000000 32 H 6.516427 0.000000 33 H 3.128583 4.158446 0.000000 34 H 4.437025 4.934816 4.911461 0.000000 35 H 2.822064 7.124881 4.814866 3.506073 0.000000 36 H 7.851690 8.718830 8.589459 5.264574 5.207352 37 H 9.126899 8.297945 9.263219 5.657325 6.806043 38 H 11.029166 9.025624 10.875226 7.038942 8.934033 39 H 9.456480 7.310540 9.459346 5.028715 8.083668 40 H 7.142035 6.411296 7.557634 2.781556 5.630654 41 H 3.363022 5.301038 4.159789 3.175952 4.518453 42 H 3.383933 8.049258 4.813661 6.931874 6.047476 43 H 2.131760 8.058642 4.140130 6.556103 4.556142 44 H 2.785522 5.155751 2.705634 3.635893 2.578567 45 H 4.092598 4.583708 3.796961 2.550769 3.021576 46 H 4.245157 7.382240 6.227220 2.679937 3.059485 47 H 4.435593 8.574522 6.848995 3.916105 2.519366 48 H 3.077746 7.890665 5.746807 3.777918 2.474226 36 37 38 39 40 36 H 0.000000 37 H 2.318229 0.000000 38 H 4.710404 2.458445 0.000000 39 H 6.280017 4.949500 4.293819 0.000000 40 H 4.740660 4.289741 4.949694 2.472887 0.000000 41 H 8.232531 8.831825 10.124639 7.389845 5.487363 42 H 11.088056 12.237915 13.925102 11.616264 9.525948 43 H 9.708417 11.138146 13.116454 11.561496 9.251088 44 H 6.066390 7.098728 9.049540 8.302102 6.116770 45 H 4.852554 5.510537 7.327779 6.672123 4.604502 46 H 5.807927 6.890416 8.470707 6.393456 4.055725 47 H 5.354458 6.961465 8.862554 7.537834 5.147932 48 H 6.693408 8.112309 9.930237 8.103236 5.716303 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458657 5.951086 4.496228 0.000000 45 H 4.572994 7.182437 6.060067 1.771719 0.000000 46 H 3.492016 6.395886 6.057928 4.764050 4.401449 47 H 4.896166 6.880262 5.993624 4.925808 4.822358 48 H 3.557669 5.141860 4.557515 4.424707 4.739385 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308875 0.0724183 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5223777422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000112 -0.000017 0.000008 Rot= 1.000000 0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1354 737. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2842 2412. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 -0.000000008 -0.000000386 -0.000000442 2 9 -0.000000001 -0.000000067 -0.000000271 3 9 0.000000733 0.000000828 0.000000370 4 8 0.000000243 0.000000370 -0.000000083 5 7 -0.000000274 0.000000295 0.000000071 6 7 -0.000000264 0.000000205 0.000000781 7 7 -0.000000709 0.000000566 0.000000624 8 7 0.000000038 -0.000000384 -0.000000240 9 7 -0.000000447 -0.000000325 0.000000095 10 6 -0.000000502 0.000000120 0.000000745 11 6 -0.000000253 0.000000398 0.000000628 12 6 -0.000000333 -0.000000103 0.000000070 13 6 0.000000215 0.000000058 0.000000147 14 6 0.000000090 -0.000000470 -0.000000274 15 6 0.000000514 0.000000014 -0.000000415 16 6 -0.000000245 -0.000000158 -0.000000376 17 6 -0.000000169 -0.000000510 -0.000000589 18 6 -0.000000160 -0.000000416 -0.000000253 19 6 -0.000000276 0.000000048 -0.000000027 20 6 -0.000000184 -0.000000278 -0.000000267 21 6 -0.000000367 -0.000000466 -0.000000264 22 6 -0.000000501 -0.000000531 -0.000000176 23 6 -0.000000353 -0.000000322 -0.000000060 24 6 -0.000000066 -0.000000014 -0.000000085 25 6 0.000000125 -0.000000183 -0.000000094 26 6 0.000000320 0.000000209 0.000000144 27 6 0.000000494 0.000000487 0.000000164 28 6 0.000000569 0.000000615 0.000000350 29 6 0.000000446 0.000000524 0.000000158 30 6 0.000000374 0.000000318 -0.000000004 31 6 0.000000217 0.000000194 -0.000000026 32 1 -0.000000547 0.000000462 0.000000866 33 1 -0.000000261 0.000000268 0.000000611 34 1 0.000000075 0.000000038 0.000000065 35 1 0.000000121 -0.000000317 -0.000000273 36 1 -0.000000330 -0.000000795 -0.000000630 37 1 -0.000000532 -0.000000762 -0.000000335 38 1 -0.000000640 -0.000000645 -0.000000226 39 1 0.000000042 0.000000082 0.000000066 40 1 0.000000152 0.000000011 -0.000000044 41 1 0.000000460 0.000000541 0.000000305 42 1 0.000000635 0.000000636 0.000000258 43 1 0.000000324 0.000000199 -0.000000003 44 1 -0.000000251 -0.000000194 0.000000211 45 1 -0.000000297 -0.000000053 0.000000055 46 1 0.000000567 0.000000054 -0.000000330 47 1 0.000000593 -0.000000180 -0.000000606 48 1 0.000000622 0.000000017 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000866 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000099 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 145 DE= 1.14D-11 DEPred=-7.75D-11 R=-1.47D-01 Trust test=-1.47D-01 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.96565192D-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: 0.47212 0.52788 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 -0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 -0.00000 0.00000 -0.00000 2.04798 R39 2.63974 0.00000 -0.00000 0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 0.00000 -0.00000 2.61647 R41 2.04808 0.00000 -0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 -0.00000 0.00000 1.86977 A3 1.90964 0.00000 -0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 -0.00000 0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 0.00000 1.92950 A13 2.14561 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 0.00000 1.96770 A16 1.90275 -0.00000 -0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 -0.00000 0.00000 1.85277 A18 1.92414 0.00000 -0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 -0.00000 0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 0.00000 -0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 -0.00000 -0.00000 0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A26 1.92729 -0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 0.00000 -0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 0.00000 0.00000 -0.00000 0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 -0.00000 0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 -0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 0.00000 0.00000 -0.00000 0.00000 1.92843 A43 2.11136 -0.00000 -0.00000 0.00000 -0.00000 2.11136 A44 2.24314 -0.00000 0.00000 -0.00000 0.00000 2.24314 A45 1.99026 -0.00000 -0.00000 0.00000 -0.00000 1.99026 A46 2.08586 0.00000 -0.00000 0.00000 -0.00000 2.08586 A47 2.20697 -0.00000 0.00000 -0.00000 0.00000 2.20697 A48 2.11367 -0.00000 0.00000 -0.00000 0.00000 2.11367 A49 2.09367 0.00000 0.00000 -0.00000 0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 -0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 -0.00000 0.00000 2.09684 A53 2.07811 -0.00000 -0.00000 0.00000 -0.00000 2.07811 A54 2.09074 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.409742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972955 7.928180 6.664826 2 9 0 -2.016157 10.804525 2.820279 3 9 0 2.344721 9.414229 -0.075986 4 8 0 1.087819 8.427458 4.442844 5 7 0 1.127876 11.183904 5.098875 6 7 0 2.113243 10.903726 5.981233 7 7 0 2.743726 12.571455 4.596204 8 7 0 -0.486056 7.382803 6.488524 9 7 0 3.760051 4.253359 12.002162 10 6 0 3.054943 11.758994 5.639461 11 6 0 1.526726 12.177226 4.283544 12 6 0 -0.105705 10.428685 5.104399 13 6 0 -0.056827 9.192871 4.166627 14 6 0 -1.345891 8.330524 4.365780 15 6 0 -1.351031 7.105475 3.440788 16 6 0 -1.469456 7.876115 5.796967 17 6 0 -2.189805 7.236940 8.030563 18 6 0 -0.870087 7.019969 7.764920 19 6 0 2.981409 4.724938 11.288186 20 6 0 0.124257 6.439272 8.684710 21 6 0 -0.111593 6.383527 10.062083 22 6 0 0.818874 5.820931 10.917631 23 6 0 2.013446 5.308011 10.404203 24 6 0 2.264011 5.367360 9.031251 25 6 0 1.324898 5.929138 8.183007 26 6 0 0.055929 9.654896 2.717218 27 6 0 1.166437 9.314374 1.949496 28 6 0 1.262906 9.758381 0.642229 29 6 0 0.289378 10.541644 0.048765 30 6 0 -0.823597 10.889386 0.803626 31 6 0 -0.916902 10.443668 2.108424 32 1 0 3.998585 11.804255 6.164318 33 1 0 0.904323 12.576066 3.495513 34 1 0 0.953502 8.014712 5.316063 35 1 0 -2.208350 8.957937 4.130502 36 1 0 -2.739670 7.013030 8.931703 37 1 0 -1.023521 6.799269 10.475480 38 1 0 0.630528 5.783522 11.984228 39 1 0 3.191747 4.971220 8.635018 40 1 0 1.514477 5.971088 7.117718 41 1 0 1.950158 8.707143 2.381125 42 1 0 0.405455 10.868392 -0.977346 43 1 0 -1.620074 11.500005 0.395502 44 1 0 -0.926487 11.086840 4.818673 45 1 0 -0.258423 10.105038 6.133490 46 1 0 -0.459454 6.501163 3.614681 47 1 0 -2.233442 6.489530 3.626981 48 1 0 -1.363303 7.411833 2.393477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895851 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655789 4.232946 4.793052 0.000000 5 N 5.465232 3.901394 5.602825 2.833722 0.000000 6 N 5.932166 5.201289 6.241961 3.090314 1.352036 7 N 7.649813 5.378888 5.653020 4.465228 2.188366 8 N 2.552095 5.244560 7.431876 2.784455 4.357095 9 N 9.344776 12.672384 13.210579 9.039204 10.129964 10 C 7.215405 5.880038 6.218414 4.049766 2.082438 11 C 6.631140 4.071543 5.225779 3.778727 1.345561 12 C 4.112004 3.001380 5.819802 2.422203 1.446413 13 C 4.042801 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993077 5.875740 2.436859 3.846912 15 C 3.701608 3.809251 5.599698 2.949532 5.052506 16 C 1.736779 4.211310 7.169750 2.945722 4.263207 17 C 1.719412 6.317030 9.540369 5.003187 5.931301 18 C 2.541085 6.331336 8.806093 4.104949 5.332730 19 C 8.190890 11.560384 12.310127 8.009560 9.135721 20 C 3.986164 7.617635 9.514758 4.782757 6.031335 21 C 4.702628 8.695764 10.862738 6.098532 7.015222 22 C 6.074934 9.921729 11.666173 6.984925 7.919272 23 C 6.761097 10.196336 11.260778 6.791578 7.965981 24 C 6.291549 9.298321 9.966214 5.639247 7.112423 25 C 4.977207 7.980658 9.022021 4.504068 6.096167 26 C 5.266811 2.371879 3.619182 2.355671 3.026422 27 C 6.425764 3.620458 2.345400 2.647563 3.662680 28 C 7.587083 4.073153 1.343353 4.030718 4.681031 29 C 7.825936 3.614677 2.347564 4.941176 5.159379 30 C 6.909569 2.344417 3.603893 4.791504 4.726961 31 C 5.596055 1.358424 4.058273 3.678794 3.697549 32 H 7.992298 6.954075 6.883958 4.778995 3.124255 33 H 6.832325 3.481881 4.982726 4.259349 2.135149 34 H 4.152555 4.778166 5.741805 0.975147 3.181408 35 H 2.840390 2.272336 6.215561 3.353162 4.125904 36 H 2.455739 7.228305 10.618627 6.066311 6.858912 37 H 4.426716 8.696522 11.380532 6.595563 7.263705 38 H 6.773529 10.779303 12.710989 8.004497 8.764677 39 H 7.115393 9.744788 9.815262 5.826355 7.440518 40 H 4.916540 7.368545 8.018348 3.656602 5.603449 41 H 6.572209 4.508162 2.587091 2.252230 3.767846 42 H 8.857838 4.504470 2.586076 5.983498 6.127146 43 H 7.341161 2.553453 4.504704 5.757969 5.456453 44 H 4.192069 2.293612 6.120139 3.357229 2.075655 45 H 3.519902 3.815268 6.768395 2.735860 2.038678 46 H 4.202077 4.644709 5.474520 2.605862 5.162414 47 H 3.441671 4.395129 6.574602 3.930899 5.958363 48 H 4.593693 3.481198 4.884391 3.352521 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405747 6.398006 0.000000 9 N 9.120908 11.183553 7.630403 0.000000 10 C 1.317228 1.358431 5.693034 9.864872 0.000000 11 C 2.201806 1.316914 5.647984 11.285056 2.085397 12 C 2.432742 3.601248 3.367175 10.032839 3.470694 13 C 3.305907 4.409361 2.975196 10.018131 4.293873 14 C 4.603984 5.896063 2.478616 10.050286 5.722239 15 C 5.734262 6.926684 3.180218 10.370866 6.775102 16 C 4.694264 6.421756 1.299494 8.886875 5.964205 17 C 6.013427 8.036890 2.302590 7.750880 7.326236 18 C 5.212041 7.342983 1.381418 6.859047 6.510131 19 C 8.191147 10.315374 6.490325 1.156906 9.021721 20 C 5.585357 7.821839 2.466975 5.385415 6.794255 21 C 6.483475 8.736083 3.729491 4.826090 7.647365 22 C 7.202654 9.446431 4.874348 3.504855 8.253464 23 C 7.133348 9.328653 5.087712 2.591600 8.087191 24 C 6.322713 8.473414 4.253274 3.507912 7.278929 25 C 5.496893 7.681055 2.874712 4.829508 6.591654 26 C 4.055355 4.388753 4.436091 11.362539 4.686237 27 C 4.435920 4.483467 5.202353 11.549754 4.812325 28 C 5.526287 5.073473 6.548390 12.868143 5.673287 29 C 6.217054 5.551861 7.214574 13.945315 6.355012 30 C 5.952550 5.471635 6.687909 13.800504 6.259760 31 C 4.938834 4.910878 5.360951 12.572982 5.474839 32 H 2.097375 2.149941 6.306056 9.547427 1.080732 33 H 3.230636 2.143583 6.153149 12.238697 3.144724 34 H 3.183372 4.948435 1.961199 8.168746 4.305844 35 H 5.087973 6.147963 3.317772 10.941568 6.150215 36 H 6.884298 8.930860 3.344343 7.699992 8.181722 37 H 6.847198 9.059590 4.065120 5.629830 8.038646 38 H 8.028131 10.253026 5.831571 3.483623 9.046553 39 H 6.587896 8.618370 4.893812 3.489406 7.420643 40 H 5.097160 7.171745 2.528033 5.643668 6.169128 41 H 4.220468 4.524293 4.955779 10.755290 4.599033 42 H 7.165167 6.279522 8.287542 14.949235 7.182973 43 H 6.744894 6.151150 7.440583 14.702863 7.030076 44 H 3.259607 3.965355 4.086841 10.966431 4.120348 45 H 2.507167 4.178440 2.754711 9.210407 3.736045 46 H 5.621557 6.933411 3.006156 9.654361 6.640445 47 H 6.627315 7.918422 3.469831 10.538789 7.732034 48 H 6.095218 6.952797 4.188056 11.338057 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380485 1.552109 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891890 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975748 2.527325 1.506669 2.481832 17 C 7.229051 4.805533 4.827552 3.916472 4.667640 18 C 6.667983 4.391127 4.281426 3.673976 4.351637 19 C 10.330427 8.961151 8.939234 8.924432 9.274624 20 C 7.366227 5.365345 5.294164 4.938758 5.488080 21 C 8.345212 6.398592 6.530836 6.145093 6.774878 22 C 9.214914 7.475286 7.596899 7.342412 7.890610 23 C 9.213331 7.668118 7.634495 7.542101 7.939757 24 C 8.334182 6.830281 6.609492 6.601390 6.880614 25 C 7.367846 5.636522 5.356531 5.241278 5.570728 26 C 3.313422 2.514659 1.525440 2.537088 3.000439 27 C 3.711268 3.579588 2.535115 3.621903 3.666173 28 C 4.379450 4.715227 3.805638 4.765441 4.658595 29 C 4.705264 5.072306 4.346934 5.118572 5.099413 30 C 4.392308 4.384548 3.843940 4.416957 4.642283 31 C 3.702389 3.103890 2.557425 3.121708 3.620385 32 H 3.128339 4.456548 5.220772 6.623063 7.623289 33 H 1.080486 2.867039 3.580532 4.883180 5.917514 34 H 4.326801 2.644615 1.931328 2.507984 3.107127 35 H 4.933359 2.744575 2.164613 1.092171 2.154604 36 H 8.153308 5.766517 5.886875 4.952379 5.664540 37 H 8.588728 6.547027 6.816557 6.306909 7.048966 38 H 10.049038 8.333764 8.556343 8.272497 8.869301 39 H 8.581033 7.288510 6.952847 7.078240 7.223012 40 H 6.822671 5.152535 4.643040 4.617554 4.797685 41 H 3.979945 3.821846 2.729825 3.865830 3.819172 42 H 5.535997 6.119008 5.429691 6.169034 6.063390 43 H 5.047558 5.061102 4.689136 5.087622 5.353321 44 H 2.737436 1.090178 2.183709 2.824586 4.234391 45 H 3.301972 1.089541 2.177439 2.730620 4.176340 46 H 6.050618 4.215427 2.777057 2.167137 1.091028 47 H 6.849804 4.714549 3.512396 2.173208 1.092111 48 H 5.885030 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718351 3.028919 2.501465 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753228 2.486497 3.719713 1.397670 26 C 3.869846 6.254716 5.768851 10.311373 6.779076 27 C 4.880528 7.249791 6.575020 10.562585 7.396990 28 C 6.130257 8.536180 7.923465 11.900639 8.774652 29 C 6.575741 8.987576 8.560702 12.938535 9.562232 30 C 5.867741 8.211913 7.964557 12.743802 9.100189 31 C 4.528023 6.853840 6.612099 11.496466 7.769604 32 H 6.742751 7.914506 7.011083 8.798034 7.081372 33 H 5.746394 7.658105 7.228180 11.255232 8.074435 34 H 2.474106 4.225378 3.211214 7.113457 3.810176 35 H 2.119766 4.262939 4.330781 9.802261 5.703117 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821508 2.743974 2.723855 4.582882 2.157278 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182213 5.870260 4.631731 2.672864 3.401049 40 H 3.778540 4.019623 2.684244 4.593211 2.146479 41 H 4.904319 7.156602 6.307582 9.811075 6.943511 42 H 7.639393 10.053122 9.636628 13.957824 10.632569 43 H 6.506235 8.763132 8.656878 13.628124 9.867355 44 H 3.400092 5.170487 5.022250 9.879274 6.135975 45 H 2.558895 3.943996 3.543071 8.124831 4.482523 46 H 2.770013 4.799531 4.202650 8.595185 5.103895 47 H 2.686100 4.466773 4.388923 9.434115 5.580493 48 H 3.436651 5.700038 5.408255 10.257279 6.537455 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042199 9.084500 9.045276 7.945162 6.735459 27 C 8.719937 9.630804 9.394171 8.181372 7.095181 28 C 10.100126 11.012927 10.754778 9.521500 8.457558 29 C 10.849759 11.861608 11.730235 10.552604 9.408156 30 C 10.321277 11.431537 11.461747 10.378820 9.147424 31 C 8.966268 10.098749 10.187338 9.154925 7.893492 32 H 7.840308 8.276757 8.007408 7.256836 6.763187 33 H 9.082922 10.036283 10.088844 9.190135 8.144393 34 H 5.130293 6.017338 5.859938 4.746422 3.564677 35 H 6.797620 8.066598 8.396717 7.543978 6.170921 36 H 2.929304 4.245968 5.259987 5.268298 4.272714 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285357 9.081958 8.713661 7.448277 6.462979 42 H 11.926876 12.928196 12.768835 11.570981 10.447664 43 H 11.040682 12.203096 12.317360 11.281472 10.017618 44 H 7.090737 8.244596 8.557816 7.787011 6.556628 45 H 5.413414 6.511693 6.812624 6.099614 4.913814 46 H 6.457851 7.445127 7.323692 6.167820 4.937685 47 H 6.776727 7.932039 8.084726 7.119865 5.808029 48 H 7.837838 8.941703 8.944285 7.835644 6.553126 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660987 5.655554 6.493305 7.263084 7.268249 33 H 3.139864 3.619047 4.026060 4.049334 3.616193 34 H 3.201536 3.615002 4.998084 5.879700 5.637723 35 H 2.758638 4.033984 4.985818 5.040571 4.088538 36 H 7.308533 8.324967 9.605881 10.026606 9.206688 37 H 8.337292 9.155003 10.520310 11.155513 10.503037 38 H 10.059581 10.651289 12.034964 12.853458 12.377003 39 H 8.172547 8.225635 9.514306 10.638473 10.605582 40 H 5.921334 6.165161 7.505920 8.506523 8.338105 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726117 3.969148 4.899074 4.952534 4.021215 45 H 3.460110 4.490121 5.708640 6.124916 5.416833 46 H 3.319200 3.651098 4.734075 5.440771 5.224092 47 H 4.011038 4.727883 5.640796 5.965557 5.414585 48 H 2.674016 3.196305 3.933209 4.245556 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516401 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934846 4.911494 0.000000 35 H 2.822062 7.124884 4.814852 3.506072 0.000000 36 H 7.851681 8.718849 8.589424 5.264574 5.207350 37 H 9.126918 8.298045 9.263256 5.657341 6.806057 38 H 11.029189 9.025762 10.875289 7.038959 8.934045 39 H 9.456485 7.310657 9.459413 5.028721 8.083664 40 H 7.142030 6.411365 7.557671 2.781555 5.630645 41 H 3.363022 5.301010 4.159831 3.175948 4.518452 42 H 3.383933 8.049210 4.813677 6.931872 6.047473 43 H 2.131760 8.058606 4.140115 6.556103 4.556139 44 H 2.785536 5.155752 2.705626 3.635894 2.578561 45 H 4.092606 4.583711 3.796957 2.550768 3.021592 46 H 4.245164 7.382245 6.227241 2.679921 3.059485 47 H 4.435594 8.574528 6.848998 3.916094 2.519364 48 H 3.077751 7.890656 5.746817 3.777903 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318212 0.000000 38 H 4.710397 2.458443 0.000000 39 H 6.280025 4.949500 4.293819 0.000000 40 H 4.740669 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831837 10.124652 7.389847 5.487361 42 H 11.088051 12.237932 13.925120 11.616264 9.525942 43 H 9.708407 11.138167 13.116477 11.561499 9.251082 44 H 6.066347 7.098742 9.049567 8.302116 6.116766 45 H 4.852534 5.510568 7.327815 6.672136 4.604500 46 H 5.807936 6.890400 8.470678 6.393416 4.055693 47 H 5.354475 6.961450 8.862525 7.537796 5.147904 48 H 6.693417 8.112303 9.930219 8.103203 5.716276 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951103 4.496244 0.000000 45 H 4.572985 7.182440 6.060077 1.771719 0.000000 46 H 3.492025 6.395895 6.057935 4.764047 4.401446 47 H 4.896169 6.880264 5.993625 4.925801 4.822363 48 H 3.557668 5.141863 4.557520 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5212213992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000055 0.000010 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1285 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2016. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3431 2048. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000102 -0.000000611 -0.000000557 2 9 0.000000101 -0.000000087 -0.000000141 3 9 0.000000731 0.000000827 0.000000371 4 8 0.000000253 0.000000201 0.000000105 5 7 -0.000000470 -0.000000094 0.000000446 6 7 -0.000000468 0.000000416 0.000000500 7 7 -0.000000113 0.000000282 0.000000866 8 7 0.000000020 -0.000000167 -0.000000242 9 7 -0.000000385 -0.000000118 0.000000082 10 6 -0.000000448 0.000000489 0.000000621 11 6 -0.000000459 0.000000299 0.000000711 12 6 -0.000000088 -0.000000019 0.000000027 13 6 0.000000008 0.000000085 0.000000025 14 6 0.000000223 -0.000000096 -0.000000267 15 6 0.000000430 -0.000000030 -0.000000362 16 6 -0.000000028 -0.000000351 -0.000000344 17 6 -0.000000206 -0.000000624 -0.000000563 18 6 -0.000000142 -0.000000406 -0.000000300 19 6 -0.000000345 -0.000000215 0.000000022 20 6 -0.000000203 -0.000000334 -0.000000246 21 6 -0.000000371 -0.000000546 -0.000000266 22 6 -0.000000426 -0.000000466 -0.000000209 23 6 -0.000000297 -0.000000247 -0.000000072 24 6 -0.000000120 -0.000000066 -0.000000031 25 6 0.000000038 -0.000000153 -0.000000088 26 6 0.000000247 0.000000243 0.000000039 27 6 0.000000442 0.000000444 0.000000194 28 6 0.000000516 0.000000614 0.000000320 29 6 0.000000537 0.000000533 0.000000161 30 6 0.000000384 0.000000287 0.000000079 31 6 0.000000184 0.000000163 0.000000019 32 1 -0.000000627 0.000000456 0.000000847 33 1 -0.000000349 0.000000347 0.000000382 34 1 0.000000107 0.000000088 0.000000070 35 1 0.000000126 -0.000000227 -0.000000344 36 1 -0.000000316 -0.000000791 -0.000000622 37 1 -0.000000516 -0.000000690 -0.000000355 38 1 -0.000000594 -0.000000589 -0.000000222 39 1 0.000000030 0.000000094 0.000000078 40 1 0.000000122 -0.000000013 -0.000000078 41 1 0.000000433 0.000000542 0.000000266 42 1 0.000000641 0.000000655 0.000000244 43 1 0.000000331 0.000000234 0.000000006 44 1 -0.000000308 -0.000000112 0.000000051 45 1 -0.000000347 -0.000000174 0.000000073 46 1 0.000000595 0.000000060 -0.000000318 47 1 0.000000598 -0.000000181 -0.000000599 48 1 0.000000631 0.000000049 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000866 RMS 0.000000371 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 0.000000038 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 146 DE= -1.36D-11 DEPred=-6.41D-11 R= 2.13D-01 Trust test= 2.13D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.93192538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.80820 0.19180 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 -0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 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2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 -0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R41 2.04808 0.00000 -0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 -0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.977320D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972960 7.928170 6.664822 2 9 0 -2.016158 10.804527 2.820280 3 9 0 2.344718 9.414229 -0.075987 4 8 0 1.087816 8.427456 4.442843 5 7 0 1.127878 11.183899 5.098880 6 7 0 2.113239 10.903719 5.981243 7 7 0 2.743739 12.571438 4.596210 8 7 0 -0.486057 7.382805 6.488523 9 7 0 3.760059 4.253377 12.002163 10 6 0 3.054947 11.758979 5.639472 11 6 0 1.526737 12.177216 4.283547 12 6 0 -0.105706 10.428685 5.104399 13 6 0 -0.056830 9.192871 4.166627 14 6 0 -1.345895 8.330525 4.365779 15 6 0 -1.351036 7.105478 3.440785 16 6 0 -1.469459 7.876114 5.796965 17 6 0 -2.189808 7.236931 8.030559 18 6 0 -0.870089 7.019966 7.764918 19 6 0 2.981415 4.724953 11.288186 20 6 0 0.124257 6.439273 8.684709 21 6 0 -0.111594 6.383526 10.062081 22 6 0 0.818875 5.820935 10.917629 23 6 0 2.013450 5.308021 10.404203 24 6 0 2.264016 5.367371 9.031250 25 6 0 1.324901 5.929145 8.183006 26 6 0 0.055927 9.654896 2.717218 27 6 0 1.166434 9.314374 1.949495 28 6 0 1.262904 9.758382 0.642228 29 6 0 0.289377 10.541646 0.048765 30 6 0 -0.823598 10.889389 0.803627 31 6 0 -0.916904 10.443670 2.108424 32 1 0 3.998586 11.804236 6.164333 33 1 0 0.904340 12.576057 3.495512 34 1 0 0.953499 8.014712 5.316063 35 1 0 -2.208353 8.957940 4.130503 36 1 0 -2.739673 7.013017 8.931698 37 1 0 -1.023525 6.799264 10.475477 38 1 0 0.630528 5.783524 11.984226 39 1 0 3.191754 4.971237 8.635018 40 1 0 1.514481 5.971097 7.117717 41 1 0 1.950155 8.707142 2.381123 42 1 0 0.405454 10.868395 -0.977346 43 1 0 -1.620074 11.500009 0.395503 44 1 0 -0.926484 11.086842 4.818670 45 1 0 -0.258429 10.105038 6.133489 46 1 0 -0.459459 6.501165 3.614676 47 1 0 -2.233447 6.489533 3.626978 48 1 0 -1.363309 7.411837 2.393475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895856 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655790 4.232946 4.793052 0.000000 5 N 5.465237 3.901397 5.602827 2.833719 0.000000 6 N 5.932166 5.201293 6.241971 3.090315 1.352036 7 N 7.649819 5.378896 5.653018 4.465219 2.188366 8 N 2.552095 5.244559 7.431875 2.784453 4.357088 9 N 9.344776 12.672380 13.210575 9.039200 10.129947 10 C 7.215407 5.880044 6.218420 4.049762 2.082438 11 C 6.631149 4.071551 5.225776 3.778720 1.345561 12 C 4.112011 3.001379 5.819802 2.422203 1.446413 13 C 4.042804 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701604 3.809249 5.599698 2.949533 5.052506 16 C 1.736779 4.211311 7.169749 2.945722 4.263206 17 C 1.719412 6.317033 9.540369 5.003186 5.931302 18 C 2.541085 6.331336 8.806092 4.104948 5.332726 19 C 8.190890 11.560381 12.310123 8.009555 9.135705 20 C 3.986165 7.617633 9.514756 4.782754 6.031326 21 C 4.702628 8.695763 10.862737 6.098530 7.015215 22 C 6.074934 9.921727 11.666171 6.984922 7.919262 23 C 6.761097 10.196333 11.260775 6.791574 7.965967 24 C 6.291549 9.298317 9.966210 5.639242 7.112408 25 C 4.977207 7.980655 9.022017 4.504063 6.096154 26 C 5.266813 2.371879 3.619181 2.355671 3.026424 27 C 6.425765 3.620458 2.345400 2.647563 3.662682 28 C 7.587085 4.073153 1.343353 4.030719 4.681034 29 C 7.825938 3.614677 2.347564 4.941177 5.159383 30 C 6.909572 2.344417 3.603893 4.791504 4.726965 31 C 5.596058 1.358424 4.058273 3.678795 3.697553 32 H 7.992298 6.954081 6.883967 4.778990 3.124255 33 H 6.832338 3.481891 4.982715 4.259341 2.135149 34 H 4.152556 4.778165 5.741806 0.975147 3.181403 35 H 2.840391 2.272336 6.215562 3.353163 4.125905 36 H 2.455739 7.228309 10.618627 6.066311 6.858914 37 H 4.426716 8.696522 11.380532 6.595563 7.263702 38 H 6.773529 10.779301 12.710988 8.004496 8.764668 39 H 7.115393 9.744783 9.815256 5.826349 7.440499 40 H 4.916540 7.368543 8.018343 3.656596 5.603434 41 H 6.572209 4.508162 2.587091 2.252230 3.767846 42 H 8.857840 4.504470 2.586076 5.983498 6.127150 43 H 7.341165 2.553453 4.504704 5.757969 5.456457 44 H 4.192082 2.293611 6.120136 3.357229 2.075655 45 H 3.519907 3.815265 6.768396 2.735862 2.038678 46 H 4.202073 4.644707 5.474518 2.605863 5.162413 47 H 3.441664 4.395129 6.574602 3.930900 5.958362 48 H 4.593689 3.481196 4.884392 3.352523 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405737 6.397995 0.000000 9 N 9.120885 11.183522 7.630403 0.000000 10 C 1.317228 1.358431 5.693022 9.864841 0.000000 11 C 2.201806 1.316914 5.647977 11.285033 2.085396 12 C 2.432742 3.601248 3.367173 10.032832 3.470694 13 C 3.305909 4.409358 2.975194 10.018127 4.293872 14 C 4.603983 5.896061 2.478616 10.050286 5.722237 15 C 5.734263 6.926681 3.180221 10.370871 6.775100 16 C 4.694260 6.421753 1.299494 8.886875 5.964201 17 C 6.013423 8.036890 2.302590 7.750880 7.326232 18 C 5.212032 7.342976 1.381418 6.859047 6.510120 19 C 8.191125 10.315346 6.490325 1.156906 9.021691 20 C 5.585343 7.821825 2.466975 5.385415 6.794238 21 C 6.483461 8.736070 3.729491 4.826090 7.647349 22 C 7.202637 9.446414 4.874348 3.504855 8.253444 23 C 7.133328 9.328629 5.087712 2.591600 8.087165 24 C 6.322691 8.473387 4.253274 3.507912 7.278900 25 C 5.496874 7.681032 2.874712 4.829508 6.591630 26 C 4.055361 4.388754 4.436090 11.362535 4.686241 27 C 4.435928 4.483465 5.202352 11.549749 4.812329 28 C 5.526296 5.073473 6.548389 12.868138 5.673293 29 C 6.217063 5.551866 7.214573 13.945310 6.355021 30 C 5.952557 5.471643 6.687908 13.800499 6.259768 31 C 4.938840 4.910884 5.360950 12.572977 5.474845 32 H 2.097375 2.149941 6.306043 9.547388 1.080732 33 H 3.230636 2.143583 6.153145 12.238678 3.144724 34 H 3.183367 4.948424 1.961197 8.168742 4.305835 35 H 5.087972 6.147965 3.317772 10.941567 6.150214 36 H 6.884294 8.930862 3.344343 7.699993 8.181719 37 H 6.847188 9.059583 4.065120 5.629829 8.038635 38 H 8.028116 10.253010 5.831571 3.483623 9.046534 39 H 6.587873 8.618338 4.893812 3.489406 7.420611 40 H 5.097141 7.171720 2.528034 5.643668 6.169103 41 H 4.220476 4.524287 4.955778 10.755286 4.599034 42 H 7.165176 6.279527 8.287541 14.949230 7.182982 43 H 6.744901 6.151160 7.440582 14.702859 7.030085 44 H 3.259606 3.965357 4.086842 10.966426 4.120349 45 H 2.507166 4.178441 2.754708 9.210402 3.736045 46 H 5.621557 6.933405 3.006159 9.654368 6.640442 47 H 6.627314 7.918419 3.469834 10.538797 7.732032 48 H 6.095221 6.952796 4.188058 11.338062 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380484 1.552109 0.000000 14 C 4.801646 2.546743 1.563646 0.000000 15 C 5.891889 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975750 2.527325 1.506669 2.481832 17 C 7.229054 4.805537 4.827553 3.916472 4.667638 18 C 6.667979 4.391128 4.281426 3.673976 4.351638 19 C 10.330406 8.961145 8.939230 8.924432 9.274629 20 C 7.366217 5.365343 5.294162 4.938758 5.488083 21 C 8.345204 6.398591 6.530835 6.145093 6.774880 22 C 9.214902 7.475283 7.596897 7.342412 7.890613 23 C 9.213314 7.668112 7.634492 7.542101 7.939761 24 C 8.334162 6.830274 6.609488 6.601391 6.880619 25 C 7.367829 5.636517 5.356528 5.241279 5.570733 26 C 3.313422 2.514658 1.525440 2.537088 3.000438 27 C 3.711265 3.579588 2.535116 3.621903 3.666173 28 C 4.379449 4.715227 3.805638 4.765441 4.658594 29 C 4.705267 5.072306 4.346934 5.118572 5.099412 30 C 4.392314 4.384548 3.843940 4.416957 4.642282 31 C 3.702394 3.103889 2.557425 3.121708 3.620384 32 H 3.128339 4.456548 5.220771 6.623061 7.623286 33 H 1.080487 2.867040 3.580529 4.883181 5.917513 34 H 4.326792 2.644614 1.931328 2.507985 3.107130 35 H 4.933362 2.744574 2.164613 1.092171 2.154604 36 H 8.153313 5.766523 5.886876 4.952379 5.664537 37 H 8.588725 6.547028 6.816557 6.306909 7.048967 38 H 10.049027 8.333762 8.556341 8.272497 8.869304 39 H 8.581009 7.288502 6.952842 7.078240 7.223018 40 H 6.822652 5.152528 4.643036 4.617555 4.797691 41 H 3.979939 3.821846 2.729825 3.865830 3.819172 42 H 5.535999 6.119007 5.429691 6.169035 6.063389 43 H 5.047566 5.061101 4.689136 5.087622 5.353319 44 H 2.737438 1.090178 2.183709 2.824588 4.234392 45 H 3.301973 1.089541 2.177439 2.730618 4.176339 46 H 6.050614 4.215428 2.777057 2.167137 1.091028 47 H 6.849804 4.714549 3.512396 2.173208 1.092111 48 H 5.885030 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718350 3.028920 2.501465 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753229 2.486497 3.719713 1.397670 26 C 3.869847 6.254717 5.768851 10.311369 6.779074 27 C 4.880528 7.249791 6.575019 10.562581 7.396989 28 C 6.130257 8.536180 7.923464 11.900635 8.774650 29 C 6.575741 8.987577 8.560701 12.938531 9.562230 30 C 5.867742 8.211914 7.964557 12.743798 9.100187 31 C 4.528023 6.853841 6.612099 11.496463 7.769602 32 H 6.742745 7.914499 7.011070 8.797997 7.081351 33 H 5.746397 7.658112 7.228179 11.255215 8.074429 34 H 2.474106 4.225377 3.211212 7.113453 3.810174 35 H 2.119766 4.262940 4.330781 9.802260 5.703117 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821508 2.743974 2.723855 4.582882 2.157279 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182213 5.870260 4.631731 2.672864 3.401049 40 H 3.778541 4.019623 2.684244 4.593211 2.146479 41 H 4.904319 7.156601 6.307581 9.811071 6.943509 42 H 7.639394 10.053122 9.636628 13.957820 10.632567 43 H 6.506235 8.763134 8.656878 13.628120 9.867354 44 H 3.400097 5.170497 5.022254 9.879270 6.135977 45 H 2.558895 3.944000 3.543071 8.124827 4.482522 46 H 2.770013 4.799529 4.202652 8.595191 5.103899 47 H 2.686099 4.466770 4.388924 9.434122 5.580496 48 H 3.436650 5.700036 5.408256 10.257284 6.537458 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042198 9.084498 9.045273 7.945158 6.735455 27 C 8.719936 9.630802 9.394168 8.181368 7.095178 28 C 10.100125 11.012925 10.754775 9.521496 8.457555 29 C 10.849758 11.861606 11.730232 10.552600 9.408153 30 C 10.321276 11.431535 11.461744 10.378817 9.147421 31 C 8.966267 10.098747 10.187335 9.154921 7.893489 32 H 7.840288 8.276731 8.007376 7.256802 6.763159 33 H 9.082918 10.036274 10.088829 9.190118 8.144379 34 H 5.130291 6.017336 5.859935 4.746418 3.564673 35 H 6.797619 8.066597 8.396716 7.543977 6.170921 36 H 2.929305 4.245969 5.259987 5.268298 4.272714 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285356 9.081956 8.713658 7.448273 6.462976 42 H 11.926875 12.928194 12.768831 11.570977 10.447661 43 H 11.040682 12.203094 12.317357 11.281469 10.017615 44 H 7.090740 8.244597 8.557813 7.787007 6.556625 45 H 5.413414 6.511691 6.812621 6.099610 4.913811 46 H 6.457855 7.445131 7.323698 6.167827 4.937691 47 H 6.776729 7.932042 8.084732 7.119872 5.808035 48 H 7.837840 8.941706 8.944289 7.835649 6.553131 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660991 5.655560 6.493313 7.263094 7.268258 33 H 3.139861 3.619039 4.026052 4.049331 3.616195 34 H 3.201537 3.615002 4.998084 5.879701 5.637723 35 H 2.758639 4.033984 4.985819 5.040572 4.088539 36 H 7.308534 8.324967 9.605881 10.026608 9.206690 37 H 8.337293 9.155003 10.520310 11.155513 10.503037 38 H 10.059579 10.651288 12.034962 12.853457 12.377001 39 H 8.172542 8.225630 9.514301 10.638468 10.605578 40 H 5.921330 6.165157 7.505916 8.506520 8.338102 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726115 3.969146 4.899070 4.952530 4.021212 45 H 3.460110 4.490122 5.708640 6.124915 5.416831 46 H 3.319198 3.651096 4.734073 5.440769 5.224089 47 H 4.011038 4.727882 5.640796 5.965557 5.414584 48 H 2.674015 3.196305 3.933209 4.245555 3.861641 31 32 33 34 35 31 C 0.000000 32 H 6.516408 0.000000 33 H 3.128581 4.158445 0.000000 34 H 4.437025 4.934836 4.911486 0.000000 35 H 2.822063 7.124883 4.814857 3.506072 0.000000 36 H 7.851683 8.718843 8.589433 5.264573 5.207350 37 H 9.126918 8.298030 9.263256 5.657340 6.806056 38 H 11.029187 9.025738 10.875282 7.038957 8.934044 39 H 9.456480 7.310618 9.459391 5.028717 8.083664 40 H 7.142027 6.411336 7.557654 2.781550 5.630646 41 H 3.363022 5.301013 4.159819 3.175949 4.518453 42 H 3.383933 8.049222 4.813674 6.931872 6.047474 43 H 2.131760 8.058616 4.140122 6.556103 4.556140 44 H 2.785533 5.155752 2.705628 3.635894 2.578563 45 H 4.092604 4.583711 3.796958 2.550769 3.021588 46 H 4.245161 7.382241 6.227236 2.679924 3.059485 47 H 4.435594 8.574525 6.848998 3.916096 2.519365 48 H 3.077750 7.890657 5.746816 3.777907 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318213 0.000000 38 H 4.710397 2.458443 0.000000 39 H 6.280025 4.949500 4.293819 0.000000 40 H 4.740670 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831837 10.124650 7.389842 5.487356 42 H 11.088053 12.237932 13.925119 11.616260 9.525939 43 H 9.708410 11.138167 13.116475 11.561495 9.251079 44 H 6.066359 7.098748 9.049568 8.302110 6.116762 45 H 4.852539 5.510570 7.327814 6.672131 4.604496 46 H 5.807933 6.890401 8.470682 6.393424 4.055701 47 H 5.354470 6.961450 8.862528 7.537805 5.147912 48 H 6.693414 8.112303 9.930222 8.103209 5.716281 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458661 5.951099 4.496240 0.000000 45 H 4.572987 7.182439 6.060075 1.771719 0.000000 46 H 3.492024 6.395892 6.057932 4.764048 4.401447 47 H 4.896169 6.880264 5.993624 4.925803 4.822362 48 H 3.557670 5.141862 4.557518 4.424709 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308879 0.0724179 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5214864742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000008 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3138 1505. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000061 -0.000000546 -0.000000536 2 9 0.000000066 -0.000000086 -0.000000150 3 9 0.000000722 0.000000842 0.000000388 4 8 0.000000197 0.000000232 0.000000076 5 7 -0.000000413 0.000000384 0.000000523 6 7 -0.000000243 -0.000000079 0.000000297 7 7 -0.000000553 0.000000542 0.000000906 8 7 -0.000000009 -0.000000319 -0.000000288 9 7 -0.000000353 -0.000000225 0.000000130 10 6 -0.000000546 0.000000457 0.000000810 11 6 -0.000000298 0.000000103 0.000000322 12 6 -0.000000225 -0.000000002 0.000000135 13 6 0.000000114 0.000000080 0.000000029 14 6 0.000000186 -0.000000164 -0.000000267 15 6 0.000000500 -0.000000027 -0.000000394 16 6 -0.000000006 -0.000000269 -0.000000337 17 6 -0.000000222 -0.000000570 -0.000000505 18 6 -0.000000133 -0.000000388 -0.000000320 19 6 -0.000000515 -0.000000048 -0.000000147 20 6 -0.000000188 -0.000000337 -0.000000246 21 6 -0.000000377 -0.000000518 -0.000000225 22 6 -0.000000328 -0.000000517 -0.000000227 23 6 -0.000000236 -0.000000297 -0.000000007 24 6 -0.000000119 -0.000000100 0.000000088 25 6 0.000000037 -0.000000156 -0.000000110 26 6 0.000000264 0.000000234 0.000000079 27 6 0.000000438 0.000000469 0.000000202 28 6 0.000000544 0.000000613 0.000000286 29 6 0.000000517 0.000000529 0.000000182 30 6 0.000000371 0.000000283 0.000000049 31 6 0.000000229 0.000000167 0.000000011 32 1 -0.000000573 0.000000461 0.000000890 33 1 -0.000000286 0.000000291 0.000000516 34 1 0.000000092 0.000000097 0.000000036 35 1 0.000000134 -0.000000240 -0.000000338 36 1 -0.000000309 -0.000000772 -0.000000610 37 1 -0.000000510 -0.000000678 -0.000000372 38 1 -0.000000610 -0.000000594 -0.000000252 39 1 0.000000001 0.000000094 0.000000069 40 1 0.000000112 0.000000006 -0.000000077 41 1 0.000000444 0.000000547 0.000000273 42 1 0.000000636 0.000000644 0.000000247 43 1 0.000000331 0.000000212 -0.000000001 44 1 -0.000000273 -0.000000132 0.000000080 45 1 -0.000000336 -0.000000155 0.000000074 46 1 0.000000576 0.000000068 -0.000000319 47 1 0.000000581 -0.000000185 -0.000000594 48 1 0.000000628 0.000000048 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000906 RMS 0.000000371 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 0.000000058 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 147 DE= -5.00D-12 DEPred=-3.98D-12 R= 1.26D+00 Trust test= 1.26D+00 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-7.46469621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132164D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10700 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 -0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 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0.01280 D103 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00027 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.023723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972934 7.928233 6.664845 2 9 0 -2.016156 10.804508 2.820275 3 9 0 2.344735 9.414234 -0.075980 4 8 0 1.087833 8.427467 4.442851 5 7 0 1.127864 11.183930 5.098858 6 7 0 2.113254 10.903762 5.981192 7 7 0 2.743671 12.571527 4.596177 8 7 0 -0.486049 7.382795 6.488528 9 7 0 3.760014 4.253272 12.002155 10 6 0 3.054927 11.759058 5.639417 11 6 0 1.526675 12.177272 4.283533 12 6 0 -0.105704 10.428689 5.104399 13 6 0 -0.056817 9.192873 4.166630 14 6 0 -1.345877 8.330519 4.365784 15 6 0 -1.351002 7.105462 3.440802 16 6 0 -1.469444 7.876123 5.796974 17 6 0 -2.189789 7.236987 8.030582 18 6 0 -0.870079 7.019982 7.764931 19 6 0 2.981382 4.724872 11.288183 20 6 0 0.124258 6.439267 8.684718 21 6 0 -0.111585 6.383535 10.062093 22 6 0 0.818874 5.820920 10.917636 23 6 0 2.013429 5.307967 10.404203 24 6 0 2.263986 5.367302 9.031249 25 6 0 1.324883 5.929100 8.183009 26 6 0 0.055939 9.654894 2.717220 27 6 0 1.166449 9.314378 1.949500 28 6 0 1.262917 9.758381 0.642232 29 6 0 0.289384 10.541632 0.048763 30 6 0 -0.823595 10.889370 0.803622 31 6 0 -0.916898 10.443656 2.108422 32 1 0 3.998577 11.804334 6.164257 33 1 0 0.904248 12.576109 3.495519 34 1 0 0.953514 8.014714 5.316066 35 1 0 -2.208339 8.957923 4.130496 36 1 0 -2.739653 7.013098 8.931728 37 1 0 -1.023500 6.799303 10.475493 38 1 0 0.630534 5.783520 11.984235 39 1 0 3.191709 4.971137 8.635012 40 1 0 1.514454 5.971040 7.117718 41 1 0 1.950175 8.707155 2.381132 42 1 0 0.405459 10.868377 -0.977349 43 1 0 -1.620076 11.499980 0.395493 44 1 0 -0.926500 11.086828 4.818681 45 1 0 -0.258404 10.105041 6.133492 46 1 0 -0.459425 6.501155 3.614707 47 1 0 -2.233413 6.489515 3.626992 48 1 0 -1.363267 7.411812 2.393489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895825 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655784 4.232946 4.793052 0.000000 5 N 5.465201 3.901380 5.602816 2.833732 0.000000 6 N 5.932155 5.201277 6.241923 3.090310 1.352036 7 N 7.649781 5.378861 5.653026 4.465260 2.188366 8 N 2.552095 5.244563 7.431881 2.784464 4.357124 9 N 9.344775 12.672402 13.210598 9.039222 10.130042 10 C 7.215389 5.880018 6.218387 4.049781 2.082438 11 C 6.631099 4.071518 5.225797 3.778757 1.345561 12 C 4.111968 3.001381 5.819802 2.422202 1.446413 13 C 4.042788 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875740 2.436859 3.846914 15 C 3.701631 3.809255 5.599702 2.949528 5.052507 16 C 1.736778 4.211303 7.169752 2.945725 4.263210 17 C 1.719411 6.317014 9.540371 5.003186 5.931289 18 C 2.541084 6.331332 8.806098 4.104954 5.332746 19 C 8.190889 11.560400 12.310144 8.009576 9.135792 20 C 3.986164 7.617637 9.514766 4.782766 6.031371 21 C 4.702627 8.695765 10.862742 6.098536 7.015249 22 C 6.074933 9.921735 11.666181 6.984932 7.919314 23 C 6.761096 10.196348 11.260792 6.791593 7.966044 24 C 6.291548 9.298335 9.966233 5.639268 7.112498 25 C 4.977207 7.980668 9.022037 4.504088 6.096232 26 C 5.266799 2.371879 3.619182 2.355671 3.026413 27 C 6.425759 3.620458 2.345400 2.647563 3.662672 28 C 7.587078 4.073153 1.343353 4.030719 4.681020 29 C 7.825926 3.614677 2.347564 4.941177 5.159366 30 C 6.909553 2.344417 3.603893 4.791504 4.726946 31 C 5.596037 1.358424 4.058273 3.678795 3.697535 32 H 7.992291 6.954055 6.883918 4.779006 3.124255 33 H 6.832270 3.481850 4.982777 4.259386 2.135149 34 H 4.152551 4.778166 5.741804 0.975147 3.181431 35 H 2.840386 2.272331 6.215556 3.353162 4.125903 36 H 2.455739 7.228285 10.618629 6.066309 6.858894 37 H 4.426716 8.696517 11.380530 6.595561 7.263713 38 H 6.773528 10.779307 12.710994 8.004502 8.764713 39 H 7.115392 9.744807 9.815287 5.826382 7.440608 40 H 4.916539 7.368558 8.018369 3.656631 5.603523 41 H 6.572208 4.508162 2.587091 2.252231 3.767843 42 H 8.857828 4.504470 2.586076 5.983498 6.127131 43 H 7.341142 2.553453 4.504704 5.757970 5.456437 44 H 4.192009 2.293618 6.120152 3.357229 2.075654 45 H 3.519873 3.815280 6.768390 2.735851 2.038678 46 H 4.202098 4.644716 5.474533 2.605860 5.162420 47 H 3.441708 4.395130 6.574605 3.930898 5.958364 48 H 4.593714 3.481207 4.884389 3.352511 5.268172 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405789 6.398049 0.000000 9 N 9.121011 11.183686 7.630403 0.000000 10 C 1.317228 1.358431 5.693082 9.865010 0.000000 11 C 2.201806 1.316914 5.648016 11.285155 2.085396 12 C 2.432743 3.601248 3.367187 10.032876 3.470694 13 C 3.305901 4.409371 2.975203 10.018149 4.293875 14 C 4.603989 5.896070 2.478614 10.050285 5.722246 15 C 5.734260 6.926695 3.180203 10.370837 6.775107 16 C 4.694279 6.421765 1.299494 8.886875 5.964222 17 C 6.013437 8.036883 2.302590 7.750878 7.326244 18 C 5.212077 7.343013 1.381418 6.859046 6.510171 19 C 8.191244 10.315495 6.490325 1.156906 9.021848 20 C 5.585416 7.821899 2.466975 5.385415 6.794325 21 C 6.483526 8.736130 3.729491 4.826090 7.647425 22 C 7.202721 9.446501 4.874349 3.504855 8.253546 23 C 7.133437 9.328758 5.087712 2.591600 8.087304 24 C 6.322812 8.473536 4.253273 3.507912 7.279056 25 C 5.496980 7.681156 2.874712 4.829508 6.591762 26 C 4.055334 4.388751 4.436097 11.362558 4.686222 27 C 4.435890 4.483475 5.202359 11.549773 4.812307 28 C 5.526252 5.073471 6.548395 12.868162 5.673259 29 C 6.217021 5.551844 7.214577 13.945334 6.354980 30 C 5.952523 5.471611 6.687912 13.800523 6.259729 31 C 4.938813 4.910859 5.360955 12.573000 5.474816 32 H 2.097375 2.149941 6.306110 9.547591 1.080732 33 H 3.230636 2.143583 6.153173 12.238785 3.144724 34 H 3.183392 4.948479 1.961207 8.168762 4.305880 35 H 5.087979 6.147958 3.317775 10.941572 6.150217 36 H 6.884304 8.930845 3.344343 7.699989 8.181724 37 H 6.847230 9.059609 4.065121 5.629829 8.038680 38 H 8.028192 10.253087 5.831572 3.483622 9.046627 39 H 6.588009 8.618518 4.893812 3.489406 7.420794 40 H 5.097254 7.171859 2.528032 5.643669 6.169245 41 H 4.220439 4.524316 4.955786 10.755309 4.599023 42 H 7.165132 6.279503 8.287545 14.949254 7.182937 43 H 6.744869 6.151118 7.440585 14.702882 7.030043 44 H 3.259609 3.965349 4.086839 10.966459 4.120347 45 H 2.507173 4.178438 2.754723 9.210434 3.736047 46 H 5.621555 6.933436 3.006135 9.654322 6.640457 47 H 6.627318 7.918431 3.469815 10.538753 7.732042 48 H 6.095205 6.952801 4.188043 11.338027 6.996788 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380496 1.552108 0.000000 14 C 4.801649 2.546742 1.563647 0.000000 15 C 5.891900 3.919459 2.561059 1.535051 0.000000 16 C 5.455925 2.975742 2.527324 1.506669 2.481833 17 C 7.229033 4.805510 4.827545 3.916472 4.667649 18 C 6.667999 4.391125 4.281427 3.673975 4.351630 19 C 10.330516 8.961184 8.939250 8.924431 9.274597 20 C 7.366268 5.365356 5.294171 4.938757 5.488066 21 C 8.345241 6.398596 6.530839 6.145092 6.774867 22 C 9.214963 7.475300 7.596907 7.342411 7.890594 23 C 9.213409 7.668145 7.634509 7.542100 7.939732 24 C 8.334275 6.830316 6.609511 6.601389 6.880585 25 C 7.367923 5.636552 5.356548 5.241276 5.570702 26 C 3.313426 2.514659 1.525440 2.537089 3.000443 27 C 3.711285 3.579588 2.535115 3.621904 3.666177 28 C 4.379461 4.715228 3.805638 4.765442 4.658599 29 C 4.705261 5.072307 4.346934 5.118571 5.099417 30 C 4.392294 4.384550 3.843940 4.416955 4.642287 31 C 3.702376 3.103891 2.557425 3.121707 3.620390 32 H 3.128339 4.456548 5.220772 6.623072 7.623293 33 H 1.080487 2.867038 3.580548 4.883181 5.917527 34 H 4.326838 2.644621 1.931329 2.507981 3.107113 35 H 4.933351 2.744578 2.164614 1.092171 2.154603 36 H 8.153280 5.766489 5.886866 4.952379 5.664553 37 H 8.588733 6.547018 6.816554 6.306909 7.048963 38 H 10.049078 8.333774 8.556348 8.272497 8.869288 39 H 8.581148 7.288555 6.952871 7.078237 7.222977 40 H 6.822761 5.152572 4.643061 4.617551 4.797652 41 H 3.979975 3.821845 2.729824 3.865831 3.819174 42 H 5.535993 6.119009 5.429691 6.169033 6.063394 43 H 5.047536 5.061104 4.689136 5.087620 5.353325 44 H 2.737429 1.090178 2.183709 2.824577 4.234386 45 H 3.301969 1.089541 2.177438 2.730627 4.176342 46 H 6.050639 4.215427 2.777060 2.167138 1.091028 47 H 6.849810 4.714548 3.512396 2.173207 1.092111 48 H 5.885036 4.246415 2.832494 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718351 3.028919 2.501466 3.717648 1.398531 22 C 5.973394 4.403678 3.772249 2.452564 2.418837 23 C 6.320791 5.198292 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453797 2.418188 25 C 4.158404 3.753228 2.486497 3.719712 1.397670 26 C 3.869845 6.254709 5.768852 10.311389 6.779082 27 C 4.880529 7.249790 6.575024 10.562601 7.396998 28 C 6.130258 8.536178 7.923468 11.900656 8.774659 29 C 6.575739 8.987570 8.560702 12.938551 9.562237 30 C 5.867738 8.211903 7.964556 12.743818 9.100193 31 C 4.528019 6.853829 6.612098 11.496482 7.769608 32 H 6.742773 7.914525 7.011133 8.798186 7.081455 33 H 5.746388 7.658073 7.228185 11.255310 8.074465 34 H 2.474107 4.225378 3.211218 7.113472 3.810185 35 H 2.119766 4.262938 4.330782 9.802265 5.703120 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821509 2.743973 2.723855 4.582882 2.157278 38 H 6.860838 5.069335 4.645773 2.670527 3.401931 39 H 6.182213 5.870259 4.631731 2.672863 3.401049 40 H 3.778538 4.019622 2.684243 4.593211 2.146479 41 H 4.904323 7.156604 6.307588 9.811091 6.943521 42 H 7.639392 10.053116 9.636628 13.957841 10.632574 43 H 6.506229 8.763120 8.656875 13.628140 9.867358 44 H 3.400070 5.170444 5.022232 9.879296 6.135973 45 H 2.558894 3.943975 3.543068 8.124855 4.482531 46 H 2.770012 4.799538 4.202640 8.595148 5.103874 47 H 2.686104 4.466791 4.388919 9.434081 5.580477 48 H 3.436651 5.700046 5.408249 10.257251 6.537441 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042202 9.084507 9.045289 7.945180 6.735474 27 C 8.719941 9.630812 9.394185 8.181392 7.095198 28 C 10.100130 11.012934 10.754792 9.521519 8.457574 29 C 10.849761 11.861614 11.730249 10.552621 9.408170 30 C 10.321278 11.431543 11.461760 10.378836 9.147436 31 C 8.966270 10.098756 10.187351 9.154941 7.893504 32 H 7.840383 8.276858 8.007543 7.256984 6.763310 33 H 9.082938 10.036319 10.088909 9.190217 8.144459 34 H 5.130297 6.017346 5.859952 4.746442 3.564696 35 H 6.797624 8.066603 8.396720 7.543980 6.170923 36 H 2.929303 4.245967 5.259985 5.268297 4.272714 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285361 9.081966 8.713676 7.448298 6.462999 42 H 11.926878 12.928203 12.768848 11.570998 10.447677 43 H 11.040684 12.203102 12.317372 11.281487 10.017629 44 H 7.090728 8.244597 8.557832 7.787035 6.556645 45 H 5.413415 6.511702 6.812644 6.099641 4.913838 46 H 6.457833 7.445102 7.323658 6.167781 4.937650 47 H 6.776718 7.932022 8.084696 7.119828 5.807996 48 H 7.837828 8.941687 8.944260 7.835614 6.553100 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660967 5.655528 6.493267 7.263043 7.268213 33 H 3.139885 3.619090 4.026101 4.049356 3.616192 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758635 4.033980 4.985813 5.040565 4.088532 36 H 7.308525 8.324965 9.605878 10.026599 9.206676 37 H 8.337289 9.155001 10.520308 11.155510 10.503033 38 H 10.059586 10.651294 12.034969 12.853463 12.377007 39 H 8.172570 8.225661 9.514330 10.638496 10.605603 40 H 5.921354 6.165184 7.505941 8.506541 8.338120 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726125 3.969158 4.899086 4.952547 4.021228 45 H 3.460110 4.490117 5.708637 6.124918 5.416838 46 H 3.319210 3.651110 4.734088 5.440784 5.224103 47 H 4.011040 4.727885 5.640798 5.965558 5.414585 48 H 2.674017 3.196302 3.933209 4.245559 3.861649 31 32 33 34 35 31 C 0.000000 32 H 6.516375 0.000000 33 H 3.128573 4.158446 0.000000 34 H 4.437025 4.934881 4.911531 0.000000 35 H 2.822057 7.124888 4.814837 3.506071 0.000000 36 H 7.851667 8.718863 8.589381 5.264573 5.207348 37 H 9.126914 8.298093 9.263247 5.657340 6.806062 38 H 11.029193 9.025855 10.875315 7.038964 8.934050 39 H 9.456506 7.310831 9.459517 5.028745 8.083666 40 H 7.142046 6.411495 7.557751 2.781583 5.630644 41 H 3.363022 5.300991 4.159883 3.175948 4.518450 42 H 3.383933 8.049165 4.813699 6.931871 6.047467 43 H 2.131760 8.058569 4.140100 6.556103 4.556133 44 H 2.785546 5.155751 2.705614 3.635895 2.578555 45 H 4.092612 4.583713 3.796951 2.550765 3.021609 46 H 4.245173 7.382255 6.227269 2.679904 3.059485 47 H 4.435595 8.574538 6.849002 3.916083 2.519362 48 H 3.077757 7.890647 5.746830 3.777887 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318211 0.000000 38 H 4.710395 2.458443 0.000000 39 H 6.280024 4.949500 4.293819 0.000000 40 H 4.740669 4.289742 4.949693 2.472887 0.000000 41 H 8.232534 8.831836 10.124657 7.389875 5.487387 42 H 11.088044 12.237929 13.925125 11.616287 9.525959 43 H 9.708392 11.138163 13.116482 11.561520 9.251095 44 H 6.066298 7.098719 9.049564 8.302151 6.116790 45 H 4.852508 5.510558 7.327820 6.672171 4.604530 46 H 5.807947 6.890389 8.470656 6.393371 4.055651 47 H 5.354498 6.961453 8.862512 7.537751 5.147863 48 H 6.693429 8.112300 9.930206 8.103167 5.716244 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458671 5.951118 4.496257 0.000000 45 H 4.572977 7.182442 6.060086 1.771719 0.000000 46 H 3.492036 6.395908 6.057945 4.764044 4.401442 47 H 4.896172 6.880264 5.993624 4.925793 4.822368 48 H 3.557663 5.141866 4.557527 4.424711 4.739392 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308886 0.0724173 0.0653930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5200855399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000042 0.000016 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1104 312. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000273 -0.000000703 -0.000000599 2 9 0.000000053 -0.000000033 -0.000000112 3 9 0.000000743 0.000000820 0.000000363 4 8 0.000000264 0.000000031 0.000000259 5 7 -0.000000291 -0.000000166 0.000000044 6 7 -0.000000619 0.000000702 0.000001112 7 7 -0.000000222 0.000000120 0.000000612 8 7 -0.000000094 -0.000000018 -0.000000405 9 7 -0.000000360 -0.000000041 0.000000061 10 6 -0.000000300 0.000000307 0.000000419 11 6 -0.000000720 0.000000587 0.000000951 12 6 -0.000000024 -0.000000197 -0.000000075 13 6 -0.000000267 0.000000110 0.000000104 14 6 0.000000345 0.000000157 -0.000000248 15 6 0.000000321 -0.000000099 -0.000000353 16 6 0.000000284 -0.000000491 -0.000000277 17 6 -0.000000219 -0.000000585 -0.000000547 18 6 -0.000000119 -0.000000492 -0.000000262 19 6 -0.000000385 -0.000000345 0.000000052 20 6 -0.000000218 -0.000000340 -0.000000291 21 6 -0.000000401 -0.000000624 -0.000000206 22 6 -0.000000498 -0.000000420 -0.000000253 23 6 -0.000000175 -0.000000248 -0.000000016 24 6 -0.000000174 -0.000000044 -0.000000041 25 6 0.000000057 -0.000000116 -0.000000140 26 6 0.000000285 0.000000191 0.000000042 27 6 0.000000472 0.000000397 0.000000221 28 6 0.000000421 0.000000677 0.000000300 29 6 0.000000602 0.000000509 0.000000131 30 6 0.000000382 0.000000276 0.000000116 31 6 0.000000223 0.000000188 -0.000000087 32 1 -0.000000576 0.000000443 0.000000883 33 1 -0.000000219 0.000000332 0.000000469 34 1 0.000000154 0.000000195 -0.000000063 35 1 0.000000121 -0.000000196 -0.000000325 36 1 -0.000000305 -0.000000754 -0.000000623 37 1 -0.000000496 -0.000000694 -0.000000353 38 1 -0.000000603 -0.000000591 -0.000000203 39 1 0.000000072 0.000000110 0.000000062 40 1 0.000000136 -0.000000003 -0.000000057 41 1 0.000000430 0.000000562 0.000000274 42 1 0.000000632 0.000000652 0.000000272 43 1 0.000000320 0.000000235 0.000000022 44 1 -0.000000251 -0.000000093 0.000000002 45 1 -0.000000383 -0.000000215 0.000000068 46 1 0.000000628 0.000000071 -0.000000309 47 1 0.000000614 -0.000000188 -0.000000601 48 1 0.000000635 0.000000024 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001112 RMS 0.000000390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000082 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 148 DE= 5.46D-12 DEPred=-3.02D-11 R=-1.80D-01 Trust test=-1.80D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.70855192D-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: 0.43256 0.56744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 -0.00000 0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 -0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R41 2.04808 0.00000 0.00000 -0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 -0.00000 0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 0.00000 -0.00000 1.90964 A4 2.10700 0.00000 -0.00000 0.00000 -0.00000 2.10699 A5 2.26603 -0.00000 0.00000 -0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96172 0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 -0.00000 -0.00000 0.00000 -0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 -0.00000 0.00000 1.90274 A17 1.85277 0.00000 -0.00000 0.00000 -0.00000 1.85277 A18 1.92415 -0.00000 -0.00000 -0.00000 -0.00000 1.92415 A19 1.91619 0.00000 0.00000 -0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 -0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 -0.00000 0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 0.00000 -0.00000 1.91267 A26 1.92729 0.00000 0.00000 -0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 -0.00000 0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 -0.00000 0.00000 0.00000 1.90286 A32 1.88928 0.00000 -0.00000 0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 0.00000 -0.00000 0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 -0.00000 0.00000 -0.00000 1.88901 A39 1.98293 0.00000 -0.00000 0.00000 -0.00000 1.98293 A40 2.13722 0.00000 -0.00000 0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 -0.00000 0.00000 2.16270 A42 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 -0.00000 -0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 -0.00000 -0.00000 0.00000 0.00000 2.24314 A45 1.99026 -0.00000 -0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 -0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 0.00000 -0.00000 0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 -0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A55 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 -0.00000 -0.00000 0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A58 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A59 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 -0.00000 -0.00000 0.00000 -0.00000 2.09133 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 0.00000 0.00000 -0.00000 0.00000 2.10695 A64 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A66 2.10458 0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 -0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 -0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A71 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 -0.00000 -0.00000 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-2.98790 -0.00000 -0.00001 0.00000 -0.00001 -2.98790 D8 0.00234 -0.00000 -0.00000 -0.00000 -0.00001 0.00233 D9 3.11248 -0.00000 -0.00001 -0.00000 -0.00001 3.11247 D10 -0.00368 0.00000 0.00000 0.00000 0.00001 -0.00367 D11 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D12 -3.11006 0.00000 0.00001 0.00000 0.00001 -3.11005 D13 0.03827 0.00000 0.00001 0.00000 0.00001 0.03827 D14 -1.58197 -0.00000 -0.00001 -0.00000 -0.00001 -1.58198 D15 2.55837 -0.00000 -0.00001 0.00000 -0.00001 2.55836 D16 0.51661 -0.00000 -0.00001 0.00000 -0.00001 0.51660 D17 1.52099 -0.00000 -0.00002 0.00000 -0.00001 1.52097 D18 -0.62186 -0.00000 -0.00002 0.00000 -0.00001 -0.62187 D19 -2.66361 -0.00000 -0.00002 0.00000 -0.00001 -2.66363 D20 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D21 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D22 -0.00178 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13614 D24 0.00321 -0.00000 -0.00000 -0.00000 -0.00000 0.00320 D25 3.13777 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.970824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972948 7.928200 6.664833 2 9 0 -2.016157 10.804518 2.820276 3 9 0 2.344727 9.414230 -0.075983 4 8 0 1.087824 8.427462 4.442848 5 7 0 1.127871 11.183914 5.098870 6 7 0 2.113244 10.903740 5.981222 7 7 0 2.743710 12.571477 4.596196 8 7 0 -0.486054 7.382801 6.488525 9 7 0 3.760039 4.253327 12.002157 10 6 0 3.054937 11.759014 5.639448 11 6 0 1.526709 12.177242 4.283541 12 6 0 -0.105706 10.428688 5.104398 13 6 0 -0.056824 9.192872 4.166628 14 6 0 -1.345887 8.330523 4.365781 15 6 0 -1.351021 7.105471 3.440793 16 6 0 -1.469452 7.876119 5.796969 17 6 0 -2.189799 7.236958 8.030571 18 6 0 -0.870084 7.019975 7.764924 19 6 0 2.981400 4.724914 11.288183 20 6 0 0.124258 6.439271 8.684713 21 6 0 -0.111590 6.383528 10.062086 22 6 0 0.818874 5.820924 10.917632 23 6 0 2.013441 5.307995 10.404202 24 6 0 2.264004 5.367342 9.031249 25 6 0 1.324894 5.929128 8.183007 26 6 0 0.055932 9.654895 2.717219 27 6 0 1.166441 9.314376 1.949498 28 6 0 1.262910 9.758380 0.642230 29 6 0 0.289380 10.541637 0.048763 30 6 0 -0.823597 10.889378 0.803623 31 6 0 -0.916902 10.443663 2.108422 32 1 0 3.998581 11.804279 6.164300 33 1 0 0.904300 12.576081 3.495516 34 1 0 0.953506 8.014714 5.316065 35 1 0 -2.208347 8.957933 4.130500 36 1 0 -2.739663 7.013057 8.931713 37 1 0 -1.023515 6.799277 10.475485 38 1 0 0.630529 5.783516 11.984229 39 1 0 3.191736 4.971196 8.635015 40 1 0 1.514471 5.971077 7.117718 41 1 0 1.950165 8.707148 2.381128 42 1 0 0.405457 10.868384 -0.977349 43 1 0 -1.620076 11.499993 0.395497 44 1 0 -0.926492 11.086837 4.818672 45 1 0 -0.258420 10.105041 6.133490 46 1 0 -0.459444 6.501161 3.614690 47 1 0 -2.233432 6.489525 3.626986 48 1 0 -1.363291 7.411825 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895842 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655787 4.232946 4.793052 0.000000 5 N 5.465220 3.901391 5.602823 2.833725 0.000000 6 N 5.932159 5.201287 6.241952 3.090313 1.352036 7 N 7.649801 5.378882 5.653021 4.465236 2.188366 8 N 2.552095 5.244561 7.431877 2.784458 4.357104 9 N 9.344776 12.672391 13.210583 9.039209 10.129991 10 C 7.215397 5.880034 6.218406 4.049769 2.082438 11 C 6.631125 4.071538 5.225786 3.778737 1.345561 12 C 4.111991 3.001380 5.819802 2.422203 1.446413 13 C 4.042796 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875740 2.436859 3.846913 15 C 3.701616 3.809251 5.599700 2.949532 5.052507 16 C 1.736779 4.211308 7.169750 2.945723 4.263208 17 C 1.719411 6.317025 9.540370 5.003185 5.931295 18 C 2.541085 6.331334 8.806094 4.104950 5.332734 19 C 8.190889 11.560390 12.310131 8.009564 9.135745 20 C 3.986164 7.617636 9.514760 4.782759 6.031346 21 C 4.702628 8.695766 10.862739 6.098533 7.015232 22 C 6.074934 9.921732 11.666175 6.984927 7.919288 23 C 6.761096 10.196340 11.260781 6.791582 7.966003 24 C 6.291548 9.298325 9.966218 5.639252 7.112447 25 C 4.977207 7.980660 9.022024 4.504073 6.096187 26 C 5.266807 2.371879 3.619181 2.355671 3.026420 27 C 6.425762 3.620458 2.345400 2.647563 3.662678 28 C 7.587081 4.073153 1.343353 4.030719 4.681029 29 C 7.825933 3.614677 2.347564 4.941177 5.159377 30 C 6.909564 2.344417 3.603893 4.791504 4.726958 31 C 5.596049 1.358424 4.058273 3.678795 3.697546 32 H 7.992292 6.954071 6.883945 4.778996 3.124255 33 H 6.832307 3.481875 4.982744 4.259362 2.135149 34 H 4.152553 4.778166 5.741805 0.975147 3.181415 35 H 2.840389 2.272333 6.215560 3.353162 4.125904 36 H 2.455738 7.228298 10.618627 6.066309 6.858903 37 H 4.426717 8.696523 11.380532 6.595563 7.263710 38 H 6.773529 10.779306 12.710991 8.004499 8.764691 39 H 7.115393 9.744793 9.815267 5.826362 7.440546 40 H 4.916540 7.368547 8.018352 3.656609 5.603470 41 H 6.572209 4.508162 2.587091 2.252231 3.767845 42 H 8.857835 4.504470 2.586076 5.983498 6.127143 43 H 7.341154 2.553453 4.504704 5.757969 5.456450 44 H 4.192050 2.293613 6.120142 3.357229 2.075655 45 H 3.519889 3.815271 6.768393 2.735857 2.038678 46 H 4.202085 4.644710 5.474524 2.605862 5.162415 47 H 3.441684 4.395129 6.574604 3.930899 5.958363 48 H 4.593700 3.481200 4.884391 3.352519 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405760 6.398019 0.000000 9 N 9.120942 11.183596 7.630403 0.000000 10 C 1.317228 1.358431 5.693048 9.864917 0.000000 11 C 2.201806 1.316914 5.647994 11.285089 2.085396 12 C 2.432743 3.601248 3.367180 10.032853 3.470694 13 C 3.305906 4.409363 2.975198 10.018137 4.293873 14 C 4.603985 5.896064 2.478615 10.050286 5.722240 15 C 5.734262 6.926687 3.180213 10.370854 6.775103 16 C 4.694268 6.421758 1.299494 8.886875 5.964209 17 C 6.013427 8.036885 2.302590 7.750879 7.326235 18 C 5.212051 7.342991 1.381418 6.859047 6.510141 19 C 8.191180 10.315413 6.490325 1.156906 9.021762 20 C 5.585375 7.821857 2.466975 5.385415 6.794276 21 C 6.483491 8.736098 3.729491 4.826090 7.647384 22 C 7.202677 9.446455 4.874349 3.504855 8.253491 23 C 7.133377 9.328687 5.087712 2.591600 8.087227 24 C 6.322744 8.473451 4.253273 3.507912 7.278967 25 C 5.496919 7.681084 2.874712 4.829508 6.591686 26 C 4.055350 4.388753 4.436092 11.362545 4.686233 27 C 4.435912 4.483469 5.202355 11.549759 4.812319 28 C 5.526279 5.073473 6.548391 12.868147 5.673279 29 C 6.217047 5.551858 7.214574 13.945320 6.355004 30 C 5.952544 5.471630 6.687910 13.800509 6.259753 31 C 4.938829 4.910874 5.360952 12.572988 5.474833 32 H 2.097375 2.149941 6.306072 9.547479 1.080732 33 H 3.230636 2.143583 6.153158 12.238727 3.144724 34 H 3.183378 4.948447 1.961201 8.168751 4.305853 35 H 5.087975 6.147962 3.317773 10.941569 6.150215 36 H 6.884295 8.930852 3.344343 7.699991 8.181718 37 H 6.847209 9.059598 4.065121 5.629829 8.038658 38 H 8.028152 10.253048 5.831572 3.483623 9.046579 39 H 6.587932 8.618414 4.893812 3.489406 7.420688 40 H 5.097187 7.171777 2.528032 5.643668 6.169160 41 H 4.220460 4.524298 4.955781 10.755295 4.599028 42 H 7.165159 6.279518 8.287542 14.949240 7.182964 43 H 6.744889 6.151144 7.440583 14.702869 7.030069 44 H 3.259607 3.965353 4.086842 10.966444 4.120349 45 H 2.507169 4.178440 2.754716 9.210420 3.736047 46 H 5.621556 6.933417 3.006148 9.654346 6.640447 47 H 6.627316 7.918424 3.469824 10.538774 7.732036 48 H 6.095215 6.952799 4.188051 11.338045 6.996792 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380490 1.552108 0.000000 14 C 4.801647 2.546742 1.563646 0.000000 15 C 5.891894 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975746 2.527325 1.506669 2.481832 17 C 7.229043 4.805524 4.827549 3.916472 4.667643 18 C 6.667987 4.391127 4.281426 3.673976 4.351634 19 C 10.330456 8.961164 8.939240 8.924431 9.274614 20 C 7.366240 5.365350 5.294166 4.938758 5.488075 21 C 8.345222 6.398596 6.530838 6.145093 6.774874 22 C 9.214931 7.475294 7.596902 7.342412 7.890603 23 C 9.213357 7.668129 7.634500 7.542100 7.939747 24 C 8.334211 6.830293 6.609498 6.601389 6.880603 25 C 7.367869 5.636532 5.356536 5.241277 5.570718 26 C 3.313425 2.514659 1.525440 2.537088 3.000440 27 C 3.711275 3.579588 2.535115 3.621904 3.666175 28 C 4.379456 4.715227 3.805638 4.765442 4.658596 29 C 4.705267 5.072307 4.346934 5.118571 5.099414 30 C 4.392308 4.384549 3.843940 4.416956 4.642283 31 C 3.702388 3.103890 2.557425 3.121707 3.620386 32 H 3.128339 4.456548 5.220771 6.623065 7.623289 33 H 1.080487 2.867039 3.580538 4.883182 5.917520 34 H 4.326813 2.644617 1.931328 2.507983 3.107123 35 H 4.933358 2.744575 2.164613 1.092171 2.154604 36 H 8.153296 5.766507 5.886871 4.952379 5.664544 37 H 8.588732 6.547027 6.816558 6.306910 7.048964 38 H 10.049053 8.333771 8.556346 8.272497 8.869296 39 H 8.581069 7.288525 6.952854 7.078238 7.222999 40 H 6.822697 5.152545 4.643045 4.617552 4.797673 41 H 3.979955 3.821845 2.729825 3.865831 3.819174 42 H 5.535999 6.119008 5.429691 6.169034 6.063390 43 H 5.047555 5.061103 4.689136 5.087620 5.353321 44 H 2.737434 1.090178 2.183709 2.824583 4.234389 45 H 3.301971 1.089541 2.177438 2.730621 4.176339 46 H 6.050625 4.215427 2.777057 2.167137 1.091028 47 H 6.849807 4.714548 3.512396 2.173207 1.092111 48 H 5.885034 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718351 3.028919 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453797 2.418188 25 C 4.158404 3.753229 2.486497 3.719712 1.397670 26 C 3.869846 6.254713 5.768851 10.311378 6.779077 27 C 4.880528 7.249790 6.575021 10.562589 7.396992 28 C 6.130257 8.536179 7.923465 11.900643 8.774654 29 C 6.575740 8.987574 8.560701 12.938540 9.562233 30 C 5.867740 8.211909 7.964556 12.743807 9.100190 31 C 4.528021 6.853836 6.612099 11.496472 7.769605 32 H 6.742756 7.914508 7.011096 8.798082 7.081396 33 H 5.746393 7.658094 7.228182 11.255259 8.074446 34 H 2.474106 4.225377 3.211214 7.113461 3.810178 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596902 2.931260 37 H 4.821509 2.743973 2.723855 4.582882 2.157279 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182212 5.870260 4.631731 2.672863 3.401049 40 H 3.778539 4.019623 2.684244 4.593211 2.146479 41 H 4.904320 7.156602 6.307584 9.811079 6.943513 42 H 7.639392 10.053119 9.636628 13.957829 10.632570 43 H 6.506232 8.763127 8.656877 13.628129 9.867356 44 H 3.400086 5.170474 5.022246 9.879284 6.135977 45 H 2.558894 3.943988 3.543070 8.124843 4.482527 46 H 2.770012 4.799534 4.202646 8.595170 5.103887 47 H 2.686101 4.466780 4.388921 9.434101 5.580486 48 H 3.436651 5.700041 5.408253 10.257268 6.537450 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042201 9.084502 9.045280 7.945167 6.735462 27 C 8.719939 9.630807 9.394175 8.181377 7.095185 28 C 10.100128 11.012929 10.754781 9.521505 8.457561 29 C 10.849760 11.861610 11.730239 10.552608 9.408159 30 C 10.321278 11.431540 11.461751 10.378824 9.147426 31 C 8.966270 10.098752 10.187343 9.154929 7.893495 32 H 7.840331 8.276789 8.007450 7.256880 6.763222 33 H 9.082929 10.036297 10.088866 9.190161 8.144413 34 H 5.130294 6.017340 5.859942 4.746428 3.564682 35 H 6.797622 8.066601 8.396718 7.543978 6.170921 36 H 2.929303 4.245968 5.259987 5.268298 4.272715 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285358 9.081960 8.713665 7.448282 6.462984 42 H 11.926877 12.928199 12.768838 11.570985 10.447666 43 H 11.040684 12.203099 12.317364 11.281476 10.017620 44 H 7.090739 8.244601 8.557825 7.787021 6.556634 45 H 5.413418 6.511700 6.812634 6.099625 4.913823 46 H 6.457844 7.445117 7.323679 6.167805 4.937672 47 H 6.776722 7.932031 8.084714 7.119851 5.808017 48 H 7.837834 8.941697 8.944275 7.835633 6.553117 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660981 5.655545 6.493293 7.263073 7.268239 33 H 3.139873 3.619063 4.026075 4.049344 3.616197 34 H 3.201536 3.615002 4.998084 5.879700 5.637723 35 H 2.758637 4.033983 4.985817 5.040569 4.088535 36 H 7.308529 8.324966 9.605880 10.026604 9.206683 37 H 8.337293 9.155003 10.520311 11.155513 10.503038 38 H 10.059584 10.651291 12.034966 12.853461 12.377005 39 H 8.172552 8.225641 9.514311 10.638478 10.605587 40 H 5.921338 6.165166 7.505924 8.506526 8.338108 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726119 3.969150 4.899077 4.952537 4.021219 45 H 3.460110 4.490120 5.708639 6.124916 5.416834 46 H 3.319202 3.651102 4.734079 5.440774 5.224094 47 H 4.011039 4.727884 5.640797 5.965557 5.414584 48 H 2.674016 3.196305 3.933209 4.245557 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516394 0.000000 33 H 3.128580 4.158445 0.000000 34 H 4.437025 4.934854 4.911506 0.000000 35 H 2.822060 7.124885 4.814849 3.506072 0.000000 36 H 7.851676 8.718849 8.589409 5.264572 5.207349 37 H 9.126919 8.298061 9.263256 5.657341 6.806060 38 H 11.029192 9.025793 10.875300 7.038961 8.934047 39 H 9.456490 7.310708 9.459445 5.028728 8.083664 40 H 7.142033 6.411400 7.557694 2.781562 5.630644 41 H 3.363022 5.301001 4.159848 3.175949 4.518452 42 H 3.383933 8.049198 4.813688 6.931872 6.047471 43 H 2.131760 8.058597 4.140115 6.556103 4.556137 44 H 2.785538 5.155752 2.705622 3.635895 2.578559 45 H 4.092607 4.583713 3.796955 2.550767 3.021595 46 H 4.245165 7.382246 6.227251 2.679915 3.059485 47 H 4.435594 8.574530 6.849001 3.916090 2.519364 48 H 3.077752 7.890652 5.746824 3.777899 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318210 0.000000 38 H 4.710395 2.458443 0.000000 39 H 6.280026 4.949500 4.293819 0.000000 40 H 4.740671 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831837 10.124653 7.389854 5.487367 42 H 11.088049 12.237932 13.925122 11.616269 9.525945 43 H 9.708401 11.138168 13.116480 11.561504 9.251084 44 H 6.066332 7.098740 9.049571 8.302129 6.116773 45 H 4.852524 5.510569 7.327821 6.672149 4.604510 46 H 5.807940 6.890395 8.470669 6.393400 4.055679 47 H 5.354483 6.961450 8.862519 7.537779 5.147890 48 H 6.693421 8.112302 9.930214 8.103189 5.716264 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951106 4.496247 0.000000 45 H 4.572983 7.182440 6.060079 1.771719 0.000000 46 H 3.492029 6.395898 6.057936 4.764046 4.401444 47 H 4.896171 6.880264 5.993623 4.925799 4.822364 48 H 3.557668 5.141864 4.557521 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208757529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000021 -0.000008 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3248 384. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1285 224. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000111 -0.000000513 -0.000000542 2 9 0.000000058 -0.000000082 -0.000000154 3 9 0.000000730 0.000000843 0.000000388 4 8 0.000000217 0.000000213 0.000000092 5 7 -0.000000451 0.000000426 0.000000385 6 7 -0.000000141 -0.000000177 0.000000378 7 7 -0.000000679 0.000000532 0.000000828 8 7 -0.000000044 -0.000000363 -0.000000264 9 7 -0.000000459 -0.000000175 0.000000038 10 6 -0.000000526 0.000000508 0.000000825 11 6 -0.000000232 0.000000205 0.000000397 12 6 -0.000000292 -0.000000075 0.000000096 13 6 0.000000063 0.000000074 0.000000052 14 6 0.000000186 -0.000000129 -0.000000279 15 6 0.000000475 -0.000000051 -0.000000413 16 6 0.000000036 -0.000000267 -0.000000345 17 6 -0.000000133 -0.000000559 -0.000000521 18 6 -0.000000119 -0.000000426 -0.000000242 19 6 -0.000000028 -0.000000342 0.000000294 20 6 -0.000000196 -0.000000325 -0.000000273 21 6 -0.000000407 -0.000000464 -0.000000358 22 6 -0.000000649 -0.000000346 -0.000000122 23 6 -0.000000334 -0.000000236 -0.000000120 24 6 -0.000000109 -0.000000096 -0.000000279 25 6 -0.000000096 -0.000000113 -0.000000120 26 6 0.000000270 0.000000231 0.000000074 27 6 0.000000444 0.000000468 0.000000214 28 6 0.000000541 0.000000628 0.000000276 29 6 0.000000521 0.000000525 0.000000179 30 6 0.000000357 0.000000280 0.000000067 31 6 0.000000227 0.000000183 -0.000000021 32 1 -0.000000563 0.000000454 0.000000895 33 1 -0.000000252 0.000000272 0.000000578 34 1 0.000000102 0.000000110 0.000000023 35 1 0.000000137 -0.000000242 -0.000000324 36 1 -0.000000302 -0.000000752 -0.000000617 37 1 -0.000000467 -0.000000663 -0.000000355 38 1 -0.000000574 -0.000000586 -0.000000162 39 1 0.000000066 0.000000022 0.000000073 40 1 0.000000118 -0.000000032 -0.000000052 41 1 0.000000450 0.000000549 0.000000277 42 1 0.000000635 0.000000644 0.000000247 43 1 0.000000329 0.000000206 0.000000001 44 1 -0.000000268 -0.000000135 0.000000076 45 1 -0.000000334 -0.000000155 0.000000092 46 1 0.000000586 0.000000068 -0.000000313 47 1 0.000000585 -0.000000180 -0.000000594 48 1 0.000000628 0.000000042 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000895 RMS 0.000000373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000529 RMS 0.000000111 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 149 DE= -3.68D-11 DEPred=-3.97D-11 R= 9.28D-01 Trust test= 9.28D-01 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.54243772D-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: 0.42991 0.57009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 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Maximum Force 0.000001 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=-3.596831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972940 7.928217 6.664839 2 9 0 -2.016157 10.804511 2.820275 3 9 0 2.344733 9.414236 -0.075981 4 8 0 1.087829 8.427465 4.442849 5 7 0 1.127865 11.183923 5.098866 6 7 0 2.113246 10.903753 5.981210 7 7 0 2.743687 12.571505 4.596190 8 7 0 -0.486050 7.382796 6.488525 9 7 0 3.760025 4.253296 12.002156 10 6 0 3.054929 11.759038 5.639435 11 6 0 1.526688 12.177262 4.283542 12 6 0 -0.105707 10.428687 5.104398 13 6 0 -0.056820 9.192872 4.166629 14 6 0 -1.345881 8.330519 4.365781 15 6 0 -1.351009 7.105465 3.440796 16 6 0 -1.469447 7.876119 5.796970 17 6 0 -2.189793 7.236975 8.030576 18 6 0 -0.870080 7.019979 7.764927 19 6 0 2.981390 4.724890 11.288183 20 6 0 0.124259 6.439269 8.684715 21 6 0 -0.111582 6.383543 10.062090 22 6 0 0.818879 5.820932 10.917635 23 6 0 2.013434 5.307979 10.404202 24 6 0 2.263990 5.367310 9.031248 25 6 0 1.324884 5.929103 8.183006 26 6 0 0.055936 9.654894 2.717219 27 6 0 1.166447 9.314378 1.949499 28 6 0 1.262915 9.758383 0.642231 29 6 0 0.289382 10.541636 0.048763 30 6 0 -0.823597 10.889373 0.803622 31 6 0 -0.916900 10.443658 2.108421 32 1 0 3.998576 11.804307 6.164281 33 1 0 0.904269 12.576100 3.495523 34 1 0 0.953511 8.014715 5.316066 35 1 0 -2.208342 8.957926 4.130496 36 1 0 -2.739656 7.013081 8.931721 37 1 0 -1.023497 6.799311 10.475490 38 1 0 0.630541 5.783537 11.984234 39 1 0 3.191713 4.971145 8.635011 40 1 0 1.514454 5.971039 7.117715 41 1 0 1.950172 8.707154 2.381130 42 1 0 0.405458 10.868382 -0.977349 43 1 0 -1.620077 11.499985 0.395494 44 1 0 -0.926497 11.086832 4.818674 45 1 0 -0.258415 10.105040 6.133490 46 1 0 -0.459431 6.501157 3.614698 47 1 0 -2.233419 6.489517 3.626987 48 1 0 -1.363276 7.411817 2.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895831 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655784 4.232945 4.793053 0.000000 5 N 5.465207 3.901385 5.602820 2.833729 0.000000 6 N 5.932153 5.201282 6.241939 3.090313 1.352036 7 N 7.649787 5.378872 5.653025 4.465249 2.188366 8 N 2.552095 5.244561 7.431880 2.784460 4.357114 9 N 9.344775 12.672397 13.210593 9.039217 10.130018 10 C 7.215389 5.880026 6.218397 4.049775 2.082438 11 C 6.631108 4.071529 5.225796 3.778750 1.345561 12 C 4.111976 3.001380 5.819802 2.422203 1.446413 13 C 4.042791 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993074 5.875740 2.436859 3.846913 15 C 3.701625 3.809253 5.599702 2.949530 5.052507 16 C 1.736778 4.211304 7.169751 2.945723 4.263208 17 C 1.719411 6.317017 9.540371 5.003185 5.931288 18 C 2.541084 6.331332 8.806096 4.104951 5.332738 19 C 8.190889 11.560395 12.310139 8.009571 9.135771 20 C 3.986164 7.617635 9.514764 4.782762 6.031358 21 C 4.702628 8.695761 10.862738 6.098530 7.015232 22 C 6.074933 9.921730 11.666176 6.984926 7.919294 23 C 6.761096 10.196344 11.260788 6.791588 7.966024 24 C 6.291547 9.298333 9.966231 5.639264 7.112481 25 C 4.977206 7.980667 9.022035 4.504085 6.096218 26 C 5.266802 2.371879 3.619181 2.355671 3.026417 27 C 6.425760 3.620458 2.345400 2.647564 3.662676 28 C 7.587079 4.073153 1.343353 4.030720 4.681025 29 C 7.825928 3.614677 2.347564 4.941177 5.159372 30 C 6.909557 2.344417 3.603893 4.791505 4.726953 31 C 5.596041 1.358424 4.058273 3.678795 3.697542 32 H 7.992288 6.954063 6.883931 4.779000 3.124255 33 H 6.832285 3.481865 4.982766 4.259378 2.135149 34 H 4.152551 4.778165 5.741806 0.975147 3.181423 35 H 2.840388 2.272331 6.215558 3.353162 4.125903 36 H 2.455739 7.228289 10.618628 6.066308 6.858894 37 H 4.426717 8.696512 11.380525 6.595554 7.263696 38 H 6.773529 10.779301 12.710988 8.004496 8.764690 39 H 7.115392 9.744805 9.815285 5.826379 7.440591 40 H 4.916538 7.368559 8.018369 3.656630 5.603513 41 H 6.572209 4.508162 2.587091 2.252232 3.767845 42 H 8.857831 4.504470 2.586076 5.983499 6.127138 43 H 7.341147 2.553453 4.504704 5.757970 5.456444 44 H 4.192027 2.293614 6.120145 3.357229 2.075654 45 H 3.519877 3.815274 6.768392 2.735854 2.038678 46 H 4.202093 4.644713 5.474531 2.605861 5.162418 47 H 3.441698 4.395128 6.574606 3.930898 5.958364 48 H 4.593708 3.481203 4.884391 3.352515 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405774 6.398034 0.000000 9 N 9.120979 11.183643 7.630403 0.000000 10 C 1.317228 1.358431 5.693064 9.864965 0.000000 11 C 2.201806 1.316914 5.648006 11.285124 2.085396 12 C 2.432743 3.601248 3.367183 10.032866 3.470694 13 C 3.305905 4.409368 2.975201 10.018144 4.293874 14 C 4.603987 5.896067 2.478615 10.050286 5.722243 15 C 5.734262 6.926692 3.180208 10.370845 6.775105 16 C 4.694273 6.421761 1.299494 8.886876 5.964214 17 C 6.013427 8.036880 2.302590 7.750878 7.326235 18 C 5.212061 7.343000 1.381418 6.859046 6.510153 19 C 8.191214 10.315456 6.490325 1.156906 9.021807 20 C 5.585394 7.821876 2.466975 5.385415 6.794299 21 C 6.483498 8.736103 3.729490 4.826090 7.647393 22 C 7.202690 9.446469 4.874348 3.504855 8.253509 23 C 7.133408 9.328723 5.087712 2.591600 8.087266 24 C 6.322788 8.473504 4.253274 3.507912 7.279022 25 C 5.496960 7.681130 2.874713 4.829508 6.591734 26 C 4.055343 4.388753 4.436094 11.362553 4.686228 27 C 4.435903 4.483474 5.202357 11.549767 4.812313 28 C 5.526268 5.073474 6.548393 12.868156 5.673270 29 C 6.217036 5.551853 7.214576 13.945329 6.354993 30 C 5.952535 5.471623 6.687910 13.800517 6.259742 31 C 4.938822 4.910868 5.360953 12.572995 5.474825 32 H 2.097375 2.149941 6.306090 9.547537 1.080732 33 H 3.230636 2.143583 6.153167 12.238759 3.144724 34 H 3.183385 4.948463 1.961204 8.168757 4.305866 35 H 5.087977 6.147960 3.317774 10.941571 6.150215 36 H 6.884294 8.930843 3.344343 7.699989 8.181716 37 H 6.847201 9.059584 4.065119 5.629830 8.038649 38 H 8.028158 10.253053 5.831571 3.483623 9.046588 39 H 6.587988 8.618484 4.893813 3.489406 7.420760 40 H 5.097240 7.171837 2.528034 5.643669 6.169222 41 H 4.220451 4.524308 4.955784 10.755304 4.599025 42 H 7.165147 6.279513 8.287543 14.949249 7.182952 43 H 6.744880 6.151133 7.440584 14.702877 7.030057 44 H 3.259608 3.965351 4.086842 10.966454 4.120348 45 H 2.507171 4.178439 2.754720 9.210429 3.736047 46 H 5.621557 6.933428 3.006141 9.654333 6.640452 47 H 6.627318 7.918429 3.469819 10.538763 7.732039 48 H 6.095211 6.952801 4.188046 11.338036 6.996790 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380495 1.552108 0.000000 14 C 4.801650 2.546742 1.563647 0.000000 15 C 5.891900 3.919458 2.561060 1.535051 0.000000 16 C 5.455925 2.975743 2.527324 1.506669 2.481832 17 C 7.229034 4.805514 4.827546 3.916472 4.667647 18 C 6.667991 4.391125 4.281426 3.673975 4.351633 19 C 10.330489 8.961176 8.939246 8.924432 9.274605 20 C 7.366253 5.365353 5.294169 4.938757 5.488070 21 C 8.345222 6.398589 6.530834 6.145091 6.774872 22 C 9.214939 7.475292 7.596902 7.342411 7.890599 23 C 9.213384 7.668138 7.634505 7.542100 7.939739 24 C 8.334253 6.830311 6.609509 6.601390 6.880592 25 C 7.367906 5.636549 5.356546 5.241278 5.570708 26 C 3.313430 2.514659 1.525440 2.537088 3.000441 27 C 3.711284 3.579587 2.535115 3.621904 3.666177 28 C 4.379463 4.715227 3.805638 4.765442 4.658599 29 C 4.705268 5.072307 4.346934 5.118571 5.099416 30 C 4.392305 4.384549 3.843940 4.416955 4.642285 31 C 3.702385 3.103890 2.557425 3.121707 3.620388 32 H 3.128339 4.456548 5.220771 6.623067 7.623290 33 H 1.080487 2.867039 3.580546 4.883183 5.917527 34 H 4.326827 2.644619 1.931329 2.507982 3.107119 35 H 4.933355 2.744576 2.164613 1.092171 2.154603 36 H 8.153283 5.766495 5.886867 4.952379 5.664550 37 H 8.588715 6.547011 6.816549 6.306907 7.048965 38 H 10.049053 8.333765 8.556342 8.272496 8.869293 39 H 8.581125 7.288551 6.952869 7.078240 7.222985 40 H 6.822747 5.152571 4.643062 4.617554 4.797659 41 H 3.979969 3.821845 2.729825 3.865832 3.819175 42 H 5.536000 6.119008 5.429690 6.169033 6.063392 43 H 5.047549 5.061103 4.689136 5.087619 5.353322 44 H 2.737430 1.090178 2.183709 2.824580 4.234387 45 H 3.301970 1.089541 2.177438 2.730623 4.176340 46 H 6.050635 4.215427 2.777058 2.167138 1.091028 47 H 6.849811 4.714548 3.512396 2.173207 1.092111 48 H 5.885038 4.246415 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718350 3.028920 2.501465 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198292 4.267479 1.434696 2.793822 24 C 5.540147 4.932866 3.762616 2.453798 2.418188 25 C 4.158404 3.753227 2.486497 3.719713 1.397670 26 C 3.869845 6.254710 5.768851 10.311384 6.779080 27 C 4.880529 7.249790 6.575022 10.562597 7.396996 28 C 6.130257 8.536178 7.923467 11.900651 8.774657 29 C 6.575739 8.987571 8.560701 12.938547 9.562235 30 C 5.867738 8.211905 7.964555 12.743814 9.100191 31 C 4.528019 6.853831 6.612097 11.496478 7.769606 32 H 6.742763 7.914512 7.011111 8.798136 7.081423 33 H 5.746391 7.658080 7.228182 11.255287 8.074455 34 H 2.474106 4.225376 3.211215 7.113467 3.810181 35 H 2.119766 4.262938 4.330782 9.802265 5.703119 36 H 3.490692 1.079139 2.203808 6.596900 2.931259 37 H 4.821508 2.743975 2.723855 4.582883 2.157278 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182213 5.870258 4.631731 2.672863 3.401049 40 H 3.778540 4.019621 2.684243 4.593211 2.146479 41 H 4.904322 7.156604 6.307587 9.811087 6.943518 42 H 7.639392 10.053117 9.636628 13.957836 10.632572 43 H 6.506230 8.763122 8.656875 13.628135 9.867356 44 H 3.400078 5.170457 5.022238 9.879293 6.135975 45 H 2.558893 3.943977 3.543067 8.124851 4.482528 46 H 2.770012 4.799538 4.202643 8.595158 5.103880 47 H 2.686102 4.466788 4.388921 9.434091 5.580482 48 H 3.436651 5.700045 5.408251 10.257259 6.537446 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042197 9.084502 9.045285 7.945177 6.735472 27 C 8.719937 9.630807 9.394181 8.181389 7.095196 28 C 10.100126 11.012929 10.754788 9.521516 8.457572 29 C 10.849757 11.861610 11.730245 10.552618 9.408169 30 C 10.321274 11.431539 11.461756 10.378834 9.147435 31 C 8.966266 10.098751 10.187347 9.154938 7.893503 32 H 7.840345 8.276813 8.007497 7.256943 6.763277 33 H 9.082925 10.036301 10.088889 9.190198 8.144445 34 H 5.130291 6.017340 5.859948 4.746439 3.564694 35 H 6.797622 8.066601 8.396719 7.543980 6.170923 36 H 2.929305 4.245968 5.259985 5.268295 4.272712 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285357 9.081961 8.713672 7.448295 6.462996 42 H 11.926874 12.928198 12.768844 11.570996 10.447676 43 H 11.040680 12.203097 12.317369 11.281485 10.017627 44 H 7.090728 8.244595 8.557830 7.787035 6.556646 45 H 5.413409 6.511696 6.812641 6.099640 4.913838 46 H 6.457840 7.445111 7.323668 6.167791 4.937658 47 H 6.776723 7.932028 8.084704 7.119836 5.808003 48 H 7.837832 8.941692 8.944267 7.835622 6.553107 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660974 5.655536 6.493280 7.263058 7.268227 33 H 3.139884 3.619082 4.026094 4.049356 3.616200 34 H 3.201537 3.615003 4.998084 5.879701 5.637723 35 H 2.758636 4.033981 4.985815 5.040566 4.088533 36 H 7.308526 8.324965 9.605879 10.026601 9.206678 37 H 8.337284 9.154996 10.520303 11.155505 10.503028 38 H 10.059580 10.651289 12.034963 12.853457 12.377001 39 H 8.172568 8.225658 9.514328 10.638494 10.605602 40 H 5.921354 6.165183 7.505940 8.506541 8.338121 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726121 3.969153 4.899080 4.952540 4.021222 45 H 3.460110 4.490118 5.708638 6.124917 5.416835 46 H 3.319206 3.651107 4.734085 5.440780 5.224098 47 H 4.011039 4.727885 5.640798 5.965558 5.414584 48 H 2.674017 3.196305 3.933210 4.245558 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516385 0.000000 33 H 3.128581 4.158445 0.000000 34 H 4.437025 4.934866 4.911521 0.000000 35 H 2.822057 7.124886 4.814844 3.506072 0.000000 36 H 7.851670 8.718850 8.589390 5.264572 5.207349 37 H 9.126909 8.298056 9.263235 5.657334 6.806058 38 H 11.029188 9.025807 10.875296 7.038958 8.934047 39 H 9.456504 7.310790 9.459497 5.028743 8.083667 40 H 7.142046 6.411467 7.557740 2.781583 5.630646 41 H 3.363022 5.300995 4.159871 3.175949 4.518452 42 H 3.383933 8.049182 4.813699 6.931872 6.047468 43 H 2.131760 8.058584 4.140112 6.556103 4.556134 44 H 2.785541 5.155752 2.705616 3.635895 2.578556 45 H 4.092609 4.583714 3.796952 2.550766 3.021601 46 H 4.245169 7.382250 6.227264 2.679910 3.059485 47 H 4.435594 8.574533 6.849004 3.916087 2.519363 48 H 3.077755 7.890649 5.746832 3.777893 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318215 0.000000 38 H 4.710397 2.458444 0.000000 39 H 6.280022 4.949500 4.293819 0.000000 40 H 4.740667 4.289742 4.949693 2.472888 0.000000 41 H 8.232534 8.831831 10.124651 7.389872 5.487386 42 H 11.088046 12.237924 13.925119 11.616285 9.525959 43 H 9.708395 11.138158 13.116476 11.561518 9.251096 44 H 6.066312 7.098719 9.049561 8.302151 6.116793 45 H 4.852511 5.510550 7.327813 6.672171 4.604533 46 H 5.807945 6.890394 8.470664 6.393382 4.055660 47 H 5.354493 6.961456 8.862519 7.537759 5.147869 48 H 6.693426 8.112302 9.930211 8.103176 5.716252 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458667 5.951110 4.496251 0.000000 45 H 4.572980 7.182441 6.060082 1.771719 0.000000 46 H 3.492034 6.395904 6.057941 4.764045 4.401442 47 H 4.896173 6.880265 5.993623 4.925795 4.822365 48 H 3.557667 5.141865 4.557524 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308884 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5204274255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000243 -0.000000615 -0.000000557 2 9 0.000000028 -0.000000050 -0.000000174 3 9 0.000000748 0.000000813 0.000000357 4 8 0.000000271 0.000000187 0.000000087 5 7 -0.000000596 0.000000511 0.000000716 6 7 -0.000000237 -0.000000053 0.000000193 7 7 -0.000000366 0.000000533 0.000000846 8 7 -0.000000098 -0.000000161 -0.000000280 9 7 -0.000000381 -0.000000124 0.000000079 10 6 -0.000000555 0.000000519 0.000000903 11 6 -0.000000338 -0.000000254 0.000000275 12 6 -0.000000142 0.000000090 0.000000153 13 6 -0.000000017 0.000000111 0.000000111 14 6 0.000000231 -0.000000057 -0.000000279 15 6 0.000000413 -0.000000060 -0.000000399 16 6 0.000000173 -0.000000341 -0.000000235 17 6 -0.000000172 -0.000000611 -0.000000571 18 6 -0.000000106 -0.000000417 -0.000000318 19 6 -0.000000341 -0.000000224 0.000000027 20 6 -0.000000221 -0.000000329 -0.000000284 21 6 -0.000000384 -0.000000577 -0.000000229 22 6 -0.000000508 -0.000000443 -0.000000206 23 6 -0.000000251 -0.000000255 -0.000000058 24 6 -0.000000124 -0.000000037 -0.000000066 25 6 0.000000066 -0.000000141 -0.000000127 26 6 0.000000340 0.000000194 0.000000082 27 6 0.000000441 0.000000425 0.000000225 28 6 0.000000485 0.000000649 0.000000321 29 6 0.000000546 0.000000513 0.000000142 30 6 0.000000364 0.000000308 0.000000087 31 6 0.000000242 0.000000202 -0.000000049 32 1 -0.000000563 0.000000467 0.000000891 33 1 -0.000000270 0.000000329 0.000000460 34 1 0.000000116 0.000000124 -0.000000019 35 1 0.000000112 -0.000000247 -0.000000304 36 1 -0.000000323 -0.000000780 -0.000000629 37 1 -0.000000502 -0.000000724 -0.000000346 38 1 -0.000000609 -0.000000605 -0.000000212 39 1 0.000000059 0.000000103 0.000000069 40 1 0.000000136 -0.000000004 -0.000000035 41 1 0.000000436 0.000000538 0.000000278 42 1 0.000000635 0.000000651 0.000000255 43 1 0.000000325 0.000000233 0.000000014 44 1 -0.000000279 -0.000000160 0.000000087 45 1 -0.000000368 -0.000000148 0.000000026 46 1 0.000000601 0.000000071 -0.000000313 47 1 0.000000600 -0.000000181 -0.000000599 48 1 0.000000625 0.000000028 -0.000000397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000903 RMS 0.000000378 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 0.000000060 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 150 DE= -1.09D-11 DEPred=-3.60D-11 R= 3.03D-01 Trust test= 3.03D-01 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-7.44628577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70626 0.29374 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 -0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 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0.00000 0.00000 -0.00042 D98 -3.13546 -0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 0.00000 0.00000 -0.00000 0.00000 3.13660 D105 -0.01440 -0.00000 -0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 -0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 -0.00000 -0.00000 -0.00000 -3.13786 D108 0.00031 -0.00000 -0.00000 0.00000 -0.00000 0.00031 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00027 D116 3.14044 -0.00000 -0.00000 0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.897031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972942 7.928216 6.664839 2 9 0 -2.016157 10.804512 2.820274 3 9 0 2.344732 9.414233 -0.075981 4 8 0 1.087828 8.427465 4.442849 5 7 0 1.127867 11.183921 5.098865 6 7 0 2.113248 10.903749 5.981209 7 7 0 2.743692 12.571500 4.596191 8 7 0 -0.486052 7.382798 6.488526 9 7 0 3.760028 4.253301 12.002156 10 6 0 3.054931 11.759035 5.639438 11 6 0 1.526695 12.177255 4.283538 12 6 0 -0.105706 10.428689 5.104398 13 6 0 -0.056821 9.192873 4.166629 14 6 0 -1.345882 8.330521 4.365782 15 6 0 -1.351013 7.105467 3.440797 16 6 0 -1.469448 7.876121 5.796971 17 6 0 -2.189794 7.236972 8.030576 18 6 0 -0.870081 7.019978 7.764927 19 6 0 2.981393 4.724894 11.288182 20 6 0 0.124258 6.439270 8.684715 21 6 0 -0.111586 6.383533 10.062089 22 6 0 0.818875 5.820925 10.917634 23 6 0 2.013436 5.307982 10.404202 24 6 0 2.263995 5.367322 9.031248 25 6 0 1.324888 5.929113 8.183007 26 6 0 0.055935 9.654894 2.717219 27 6 0 1.166445 9.314377 1.949499 28 6 0 1.262914 9.758381 0.642231 29 6 0 0.289382 10.541635 0.048763 30 6 0 -0.823597 10.889373 0.803622 31 6 0 -0.916900 10.443659 2.108421 32 1 0 3.998577 11.804304 6.164286 33 1 0 0.904279 12.576092 3.495516 34 1 0 0.953510 8.014715 5.316066 35 1 0 -2.208343 8.957929 4.130498 36 1 0 -2.739658 7.013077 8.931720 37 1 0 -1.023505 6.799293 10.475489 38 1 0 0.630534 5.783522 11.984232 39 1 0 3.191722 4.971165 8.635012 40 1 0 1.514461 5.971057 7.117717 41 1 0 1.950170 8.707153 2.381131 42 1 0 0.405458 10.868380 -0.977349 43 1 0 -1.620077 11.499985 0.395494 44 1 0 -0.926496 11.086834 4.818674 45 1 0 -0.258416 10.105042 6.133490 46 1 0 -0.459435 6.501159 3.614697 47 1 0 -2.233423 6.489520 3.626989 48 1 0 -1.363281 7.411819 2.393485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895834 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655785 4.232946 4.793052 0.000000 5 N 5.465210 3.901387 5.602820 2.833727 0.000000 6 N 5.932155 5.201283 6.241939 3.090310 1.352036 7 N 7.649790 5.378874 5.653025 4.465246 2.188366 8 N 2.552095 5.244562 7.431879 2.784460 4.357113 9 N 9.344776 12.672396 13.210589 9.039215 10.130014 10 C 7.215391 5.880028 6.218400 4.049775 2.082438 11 C 6.631113 4.071531 5.225790 3.778744 1.345561 12 C 4.111980 3.001381 5.819802 2.422203 1.446413 13 C 4.042792 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993075 5.875740 2.436859 3.846913 15 C 3.701623 3.809252 5.599701 2.949530 5.052507 16 C 1.736779 4.211306 7.169751 2.945724 4.263208 17 C 1.719411 6.317020 9.540370 5.003185 5.931291 18 C 2.541085 6.331333 8.806096 4.104952 5.332739 19 C 8.190889 11.560395 12.310136 8.009569 9.135766 20 C 3.986164 7.617636 9.514762 4.782762 6.031357 21 C 4.702628 8.695765 10.862739 6.098533 7.015237 22 C 6.074933 9.921733 11.666177 6.984928 7.919297 23 C 6.761096 10.196344 11.260786 6.791587 7.966021 24 C 6.291548 9.298330 9.966225 5.639260 7.112471 25 C 4.977207 7.980664 9.022030 4.504080 6.096208 26 C 5.266803 2.371879 3.619181 2.355671 3.026417 27 C 6.425761 3.620458 2.345400 2.647563 3.662675 28 C 7.587080 4.073153 1.343353 4.030719 4.681025 29 C 7.825930 3.614677 2.347564 4.941177 5.159373 30 C 6.909559 2.344417 3.603893 4.791504 4.726954 31 C 5.596043 1.358424 4.058273 3.678794 3.697542 32 H 7.992289 6.954065 6.883936 4.779001 3.124255 33 H 6.832291 3.481866 4.982756 4.259371 2.135149 34 H 4.152552 4.778166 5.741805 0.975147 3.181421 35 H 2.840388 2.272332 6.215559 3.353162 4.125903 36 H 2.455739 7.228292 10.618628 6.066309 6.858897 37 H 4.426717 8.696519 11.380530 6.595560 7.263708 38 H 6.773529 10.779306 12.710991 8.004499 8.764698 39 H 7.115392 9.744800 9.815277 5.826372 7.440576 40 H 4.916539 7.368553 8.018361 3.656621 5.603496 41 H 6.572209 4.508162 2.587091 2.252231 3.767843 42 H 8.857832 4.504470 2.586076 5.983498 6.127139 43 H 7.341149 2.553453 4.504704 5.757969 5.456445 44 H 4.192033 2.293615 6.120145 3.357229 2.075654 45 H 3.519880 3.815274 6.768392 2.735855 2.038678 46 H 4.202091 4.644711 5.474528 2.605861 5.162417 47 H 3.441695 4.395128 6.574605 3.930899 5.958363 48 H 4.593707 3.481202 4.884392 3.352516 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405771 6.398032 0.000000 9 N 9.120972 11.183634 7.630403 0.000000 10 C 1.317228 1.358431 5.693062 9.864957 0.000000 11 C 2.201806 1.316914 5.648003 11.285117 2.085396 12 C 2.432743 3.601248 3.367184 10.032865 3.470694 13 C 3.305903 4.409367 2.975201 10.018143 4.293874 14 C 4.603986 5.896067 2.478615 10.050286 5.722242 15 C 5.734260 6.926691 3.180208 10.370846 6.775105 16 C 4.694272 6.421761 1.299494 8.886876 5.964214 17 C 6.013428 8.036882 2.302590 7.750879 7.326236 18 C 5.212060 7.342999 1.381418 6.859047 6.510152 19 C 8.191208 10.315448 6.490325 1.156906 9.021799 20 C 5.585391 7.821874 2.466975 5.385415 6.794296 21 C 6.483503 8.736108 3.729491 4.826090 7.647398 22 C 7.202693 9.446472 4.874349 3.504855 8.253511 23 C 7.133402 9.328717 5.087712 2.591600 8.087260 24 C 6.322775 8.473490 4.253273 3.507912 7.279008 25 C 5.496947 7.681117 2.874712 4.829508 6.591720 26 C 4.055343 4.388753 4.436094 11.362551 4.686229 27 C 4.435902 4.483473 5.202357 11.549765 4.812315 28 C 5.526267 5.073474 6.548393 12.868153 5.673273 29 C 6.217036 5.551855 7.214576 13.945326 6.354996 30 C 5.952535 5.471625 6.687911 13.800515 6.259745 31 C 4.938823 4.910870 5.360954 12.572994 5.474828 32 H 2.097375 2.149941 6.306088 9.547527 1.080732 33 H 3.230636 2.143583 6.153165 12.238753 3.144724 34 H 3.183382 4.948460 1.961204 8.168756 4.305864 35 H 5.087975 6.147960 3.317774 10.941571 6.150215 36 H 6.884296 8.930846 3.344343 7.699991 8.181717 37 H 6.847213 9.059597 4.065121 5.629830 8.038661 38 H 8.028166 10.253060 5.831572 3.483623 9.046594 39 H 6.587968 8.618463 4.893812 3.489406 7.420738 40 H 5.097219 7.171816 2.528032 5.643669 6.169201 41 H 4.220450 4.524306 4.955784 10.755301 4.599027 42 H 7.165148 6.279515 8.287543 14.949246 7.182955 43 H 6.744881 6.151136 7.440584 14.702875 7.030060 44 H 3.259609 3.965351 4.086843 10.966453 4.120348 45 H 2.507172 4.178439 2.754720 9.210429 3.736047 46 H 5.621554 6.933425 3.006142 9.654335 6.640452 47 H 6.627316 7.918428 3.469820 10.538764 7.732039 48 H 6.095211 6.952801 4.188047 11.338037 6.996792 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380492 1.552108 0.000000 14 C 4.801648 2.546742 1.563647 0.000000 15 C 5.891896 3.919458 2.561060 1.535051 0.000000 16 C 5.455924 2.975744 2.527324 1.506669 2.481832 17 C 7.229037 4.805517 4.827547 3.916472 4.667646 18 C 6.667991 4.391127 4.281427 3.673975 4.351633 19 C 10.330483 8.961174 8.939245 8.924432 9.274606 20 C 7.366251 5.365353 5.294168 4.938757 5.488071 21 C 8.345228 6.398595 6.530837 6.145092 6.774871 22 C 9.214943 7.475296 7.596904 7.342412 7.890599 23 C 9.213379 7.668137 7.634505 7.542100 7.939741 24 C 8.334240 6.830306 6.609505 6.601389 6.880594 25 C 7.367894 5.636543 5.356542 5.241277 5.570710 26 C 3.313426 2.514658 1.525440 2.537088 3.000441 27 C 3.711278 3.579587 2.535115 3.621904 3.666176 28 C 4.379458 4.715227 3.805638 4.765442 4.658598 29 C 4.705265 5.072307 4.346934 5.118571 5.099415 30 C 4.392303 4.384549 3.843940 4.416955 4.642284 31 C 3.702384 3.103890 2.557425 3.121707 3.620387 32 H 3.128339 4.456548 5.220772 6.623068 7.623291 33 H 1.080487 2.867039 3.580542 4.883181 5.917522 34 H 4.326822 2.644619 1.931329 2.507983 3.107120 35 H 4.933355 2.744576 2.164613 1.092171 2.154603 36 H 8.153288 5.766498 5.886868 4.952379 5.664549 37 H 8.588728 6.547021 6.816555 6.306909 7.048964 38 H 10.049060 8.333771 8.556346 8.272497 8.869293 39 H 8.581106 7.288542 6.952863 7.078238 7.222988 40 H 6.822728 5.152560 4.643054 4.617552 4.797663 41 H 3.979961 3.821845 2.729825 3.865832 3.819175 42 H 5.535997 6.119008 5.429691 6.169034 6.063392 43 H 5.047549 5.061103 4.689136 5.087620 5.353321 44 H 2.737431 1.090178 2.183709 2.824581 4.234388 45 H 3.301970 1.089541 2.177438 2.730622 4.176340 46 H 6.050630 4.215427 2.777058 2.167137 1.091028 47 H 6.849808 4.714548 3.512396 2.173207 1.092111 48 H 5.885035 4.246415 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702157 0.000000 20 C 3.597708 2.533587 1.473751 4.228516 0.000000 21 C 4.718351 3.028919 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753228 2.486497 3.719713 1.397670 26 C 3.869846 6.254711 5.768852 10.311383 6.779079 27 C 4.880529 7.249790 6.575022 10.562594 7.396995 28 C 6.130257 8.536178 7.923466 11.900649 8.774656 29 C 6.575740 8.987572 8.560702 12.938545 9.562235 30 C 5.867739 8.211906 7.964556 12.743812 9.100191 31 C 4.528020 6.853832 6.612098 11.496477 7.769606 32 H 6.742762 7.914512 7.011110 8.798126 7.081419 33 H 5.746391 7.658084 7.228183 11.255281 8.074454 34 H 2.474107 4.225377 3.211216 7.113466 3.810181 35 H 2.119766 4.262938 4.330782 9.802264 5.703119 36 H 3.490692 1.079139 2.203808 6.596902 2.931259 37 H 4.821509 2.743974 2.723855 4.582882 2.157278 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182213 5.870259 4.631731 2.672864 3.401049 40 H 3.778539 4.019622 2.684243 4.593211 2.146479 41 H 4.904322 7.156603 6.307586 9.811084 6.943516 42 H 7.639392 10.053118 9.636628 13.957834 10.632571 43 H 6.506231 8.763124 8.656876 13.628134 9.867357 44 H 3.400080 5.170462 5.022241 9.879292 6.135977 45 H 2.558894 3.943981 3.543069 8.124851 4.482530 46 H 2.770012 4.799537 4.202644 8.595160 5.103881 47 H 2.686102 4.466785 4.388920 9.434092 5.580482 48 H 3.436651 5.700044 5.408251 10.257261 6.537446 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042200 9.084504 9.045284 7.945173 6.735468 27 C 8.719939 9.630808 9.394179 8.181384 7.095191 28 C 10.100128 11.012931 10.754786 9.521511 8.457567 29 C 10.849760 11.861611 11.730243 10.552614 9.408164 30 C 10.321278 11.431541 11.461755 10.378830 9.147431 31 C 8.966269 10.098753 10.187346 9.154935 7.893499 32 H 7.840348 8.276814 8.007489 7.256927 6.763262 33 H 9.082931 10.036305 10.088885 9.190187 8.144434 34 H 5.130294 6.017342 5.859947 4.746435 3.564689 35 H 6.797623 8.066601 8.396719 7.543979 6.170922 36 H 2.929303 4.245967 5.259986 5.268297 4.272714 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285359 9.081961 8.713669 7.448290 6.462991 42 H 11.926877 12.928200 12.768842 11.570991 10.447672 43 H 11.040683 12.203100 12.317368 11.281481 10.017624 44 H 7.090735 8.244601 8.557830 7.787030 6.556642 45 H 5.413416 6.511701 6.812641 6.099636 4.913833 46 H 6.457840 7.445111 7.323670 6.167794 4.937661 47 H 6.776720 7.932027 8.084705 7.119840 5.808006 48 H 7.837832 8.941693 8.944269 7.835624 6.553109 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660977 5.655540 6.493285 7.263063 7.268231 33 H 3.139877 3.619072 4.026084 4.049349 3.616196 34 H 3.201536 3.615002 4.998084 5.879700 5.637723 35 H 2.758637 4.033982 4.985816 5.040567 4.088534 36 H 7.308527 8.324965 9.605879 10.026601 9.206680 37 H 8.337290 9.155001 10.520308 11.155510 10.503035 38 H 10.059584 10.651291 12.034966 12.853461 12.377005 39 H 8.172561 8.225651 9.514320 10.638486 10.605595 40 H 5.921346 6.165175 7.505932 8.506534 8.338114 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726121 3.969152 4.899079 4.952540 4.021222 45 H 3.460110 4.490118 5.708638 6.124917 5.416835 46 H 3.319205 3.651105 4.734082 5.440777 5.224096 47 H 4.011039 4.727885 5.640798 5.965558 5.414584 48 H 2.674017 3.196305 3.933210 4.245558 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516388 0.000000 33 H 3.128578 4.158446 0.000000 34 H 4.437025 4.934865 4.911515 0.000000 35 H 2.822058 7.124886 4.814844 3.506072 0.000000 36 H 7.851672 8.718851 8.589396 5.264572 5.207349 37 H 9.126916 8.298067 9.263249 5.657339 6.806060 38 H 11.029192 9.025813 10.875304 7.038961 8.934048 39 H 9.456498 7.310766 9.459479 5.028737 8.083665 40 H 7.142040 6.411446 7.557722 2.781574 5.630644 41 H 3.363022 5.300998 4.159860 3.175948 4.518452 42 H 3.383933 8.049187 4.813692 6.931872 6.047469 43 H 2.131760 8.058588 4.140110 6.556103 4.556135 44 H 2.785540 5.155751 2.705618 3.635895 2.578557 45 H 4.092608 4.583713 3.796953 2.550767 3.021599 46 H 4.245168 7.382250 6.227257 2.679911 3.059485 47 H 4.435594 8.574534 6.849001 3.916088 2.519364 48 H 3.077754 7.890652 5.746827 3.777895 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318211 0.000000 38 H 4.710396 2.458443 0.000000 39 H 6.280025 4.949500 4.293819 0.000000 40 H 4.740669 4.289742 4.949693 2.472887 0.000000 41 H 8.232533 8.831835 10.124653 7.389864 5.487377 42 H 11.088047 12.237929 13.925122 11.616278 9.525952 43 H 9.708397 11.138164 13.116480 11.561512 9.251090 44 H 6.066318 7.098731 9.049568 8.302142 6.116784 45 H 4.852515 5.510562 7.327820 6.672163 4.604523 46 H 5.807944 6.890393 8.470664 6.393386 4.055665 47 H 5.354490 6.961452 8.862516 7.537765 5.147876 48 H 6.693425 8.112301 9.930211 8.103179 5.716255 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458666 5.951110 4.496250 0.000000 45 H 4.572980 7.182441 6.060081 1.771719 0.000000 46 H 3.492032 6.395901 6.057939 4.764045 4.401443 47 H 4.896173 6.880264 5.993623 4.925796 4.822365 48 H 3.557668 5.141865 4.557522 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5205449913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3071 1513. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2811 2692. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 2 cycles NFock= 2 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 -0.000000227 -0.000000582 -0.000000536 2 9 0.000000036 -0.000000042 -0.000000142 3 9 0.000000752 0.000000826 0.000000361 4 8 0.000000194 0.000000158 0.000000155 5 7 -0.000000053 -0.000000280 0.000000184 6 7 -0.000000814 0.000000763 0.000000735 7 7 -0.000000055 0.000000355 0.000000602 8 7 -0.000000085 -0.000000143 -0.000000277 9 7 -0.000000425 -0.000000117 0.000000053 10 6 -0.000000379 0.000000115 0.000000585 11 6 -0.000000879 0.000000460 0.000001065 12 6 0.000000015 -0.000000037 -0.000000002 13 6 -0.000000054 0.000000086 0.000000062 14 6 0.000000222 -0.000000100 -0.000000313 15 6 0.000000447 -0.000000056 -0.000000379 16 6 0.000000244 -0.000000417 -0.000000243 17 6 -0.000000223 -0.000000596 -0.000000508 18 6 -0.000000094 -0.000000383 -0.000000466 19 6 -0.000000255 -0.000000266 0.000000093 20 6 -0.000000206 -0.000000347 -0.000000210 21 6 -0.000000371 -0.000000502 -0.000000240 22 6 -0.000000469 -0.000000405 -0.000000191 23 6 -0.000000309 -0.000000239 -0.000000057 24 6 -0.000000120 -0.000000111 -0.000000084 25 6 0.000000004 -0.000000172 -0.000000156 26 6 0.000000278 0.000000187 0.000000064 27 6 0.000000428 0.000000451 0.000000214 28 6 0.000000467 0.000000642 0.000000331 29 6 0.000000563 0.000000521 0.000000157 30 6 0.000000364 0.000000301 0.000000074 31 6 0.000000266 0.000000131 -0.000000045 32 1 -0.000000549 0.000000459 0.000000859 33 1 -0.000000290 0.000000372 0.000000445 34 1 0.000000107 0.000000130 -0.000000016 35 1 0.000000119 -0.000000232 -0.000000322 36 1 -0.000000316 -0.000000772 -0.000000621 37 1 -0.000000479 -0.000000667 -0.000000359 38 1 -0.000000577 -0.000000566 -0.000000213 39 1 0.000000033 0.000000051 0.000000069 40 1 0.000000107 -0.000000039 -0.000000051 41 1 0.000000434 0.000000546 0.000000264 42 1 0.000000634 0.000000654 0.000000254 43 1 0.000000326 0.000000230 0.000000003 44 1 -0.000000260 -0.000000137 0.000000080 45 1 -0.000000346 -0.000000151 0.000000017 46 1 0.000000585 0.000000069 -0.000000316 47 1 0.000000584 -0.000000190 -0.000000598 48 1 0.000000625 0.000000042 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001065 RMS 0.000000382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000079 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 151 DE= 4.09D-12 DEPred=-9.90D-12 R=-4.14D-01 Trust test=-4.14D-01 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.41828723D-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= 2.32132174D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10700 0.00000 0.00000 -0.00000 -0.00000 2.10700 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 -0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 -0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 -0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 -0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 0.00000 0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 -0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 -0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 -0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 0.00000 0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A58 2.09652 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12373 A78 2.07881 0.00000 0.00000 -0.00000 -0.00000 2.07881 A79 2.12401 0.00000 0.00000 -0.00000 -0.00000 2.12401 A80 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A81 2.07909 0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 -0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A84 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 A85 3.14369 -0.00000 0.00000 0.00000 0.00000 3.14369 D1 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D2 3.11414 0.00000 0.00000 0.00000 0.00000 3.11415 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11223 -0.00000 0.00000 0.00000 0.00000 -3.11222 D5 1.22001 -0.00000 0.00000 -0.00000 -0.00000 1.22001 D6 -0.89178 0.00000 0.00000 -0.00000 -0.00000 -0.89178 D7 -2.98790 -0.00000 0.00000 -0.00000 -0.00000 -2.98790 D8 0.00234 -0.00000 0.00000 -0.00002 -0.00002 0.00232 D9 3.11248 -0.00000 0.00000 -0.00000 -0.00000 3.11247 D10 -0.00368 0.00000 0.00000 0.00002 0.00002 -0.00367 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D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.312871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972937 7.928212 6.664834 2 9 0 -2.016161 10.804505 2.820275 3 9 0 2.344738 9.414255 -0.075980 4 8 0 1.087830 8.427464 4.442847 5 7 0 1.127859 11.183919 5.098870 6 7 0 2.113238 10.903748 5.981215 7 7 0 2.743678 12.571509 4.596206 8 7 0 -0.486048 7.382790 6.488520 9 7 0 3.760022 4.253300 12.002161 10 6 0 3.054921 11.759035 5.639445 11 6 0 1.526679 12.177267 4.283556 12 6 0 -0.105711 10.428682 5.104398 13 6 0 -0.056820 9.192869 4.166626 14 6 0 -1.345878 8.330512 4.365776 15 6 0 -1.351001 7.105459 3.440790 16 6 0 -1.469445 7.876112 5.796965 17 6 0 -2.189789 7.236972 8.030573 18 6 0 -0.870077 7.019976 7.764923 19 6 0 2.981389 4.724892 11.288186 20 6 0 0.124261 6.439269 8.684712 21 6 0 -0.111562 6.383584 10.062092 22 6 0 0.818897 5.820975 10.917639 23 6 0 2.013434 5.307981 10.404203 24 6 0 2.263972 5.367270 9.031243 25 6 0 1.324868 5.929062 8.183000 26 6 0 0.055936 9.654895 2.717217 27 6 0 1.166449 9.314386 1.949498 28 6 0 1.262918 9.758394 0.642231 29 6 0 0.289383 10.541646 0.048765 30 6 0 -0.823598 10.889377 0.803623 31 6 0 -0.916902 10.443658 2.108421 32 1 0 3.998568 11.804302 6.164291 33 1 0 0.904259 12.576110 3.495539 34 1 0 0.953513 8.014713 5.316063 35 1 0 -2.208341 8.957916 4.130489 36 1 0 -2.739651 7.013079 8.931719 37 1 0 -1.023462 6.799385 10.475492 38 1 0 0.630573 5.783611 11.984241 39 1 0 3.191681 4.971073 8.635005 40 1 0 1.514424 5.970968 7.117705 41 1 0 1.950176 8.707163 2.381129 42 1 0 0.405459 10.868396 -0.977346 43 1 0 -1.620080 11.499987 0.395496 44 1 0 -0.926502 11.086826 4.818674 45 1 0 -0.258422 10.105033 6.133489 46 1 0 -0.459423 6.501152 3.614693 47 1 0 -2.233411 6.489509 3.626977 48 1 0 -1.363265 7.411812 2.393478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895826 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655782 4.232945 4.793054 0.000000 5 N 5.465199 3.901387 5.602819 2.833728 0.000000 6 N 5.932144 5.201282 6.241938 3.090311 1.352035 7 N 7.649779 5.378876 5.653028 4.465250 2.188366 8 N 2.552095 5.244559 7.431881 2.784460 4.357110 9 N 9.344773 12.672396 13.210601 9.039220 10.130015 10 C 7.215380 5.880028 6.218395 4.049773 2.082438 11 C 6.631101 4.071533 5.225803 3.778755 1.345561 12 C 4.111970 3.001379 5.819801 2.422203 1.446413 13 C 4.042788 2.872115 4.880184 1.404410 2.497364 14 C 2.845142 2.993074 5.875742 2.436858 3.846913 15 C 3.701629 3.809254 5.599705 2.949528 5.052507 16 C 1.736779 4.211302 7.169753 2.945722 4.263205 17 C 1.719412 6.317012 9.540372 5.003183 5.931278 18 C 2.541084 6.331327 8.806098 4.104949 5.332730 19 C 8.190887 11.560394 12.310146 8.009573 9.135766 20 C 3.986163 7.617632 9.514766 4.782761 6.031350 21 C 4.702628 8.695743 10.862729 6.098517 7.015195 22 C 6.074933 9.921715 11.666169 6.984915 7.919261 23 C 6.761094 10.196341 11.260794 6.791589 7.966019 24 C 6.291545 9.298344 9.966249 5.639280 7.112505 25 C 4.977203 7.980679 9.022053 4.504103 6.096244 26 C 5.266800 2.371879 3.619181 2.355672 3.026418 27 C 6.425759 3.620457 2.345400 2.647565 3.662676 28 C 7.587079 4.073153 1.343352 4.030720 4.681025 29 C 7.825927 3.614678 2.347564 4.941178 5.159372 30 C 6.909554 2.344417 3.603893 4.791505 4.726954 31 C 5.596038 1.358424 4.058272 3.678795 3.697543 32 H 7.992278 6.954064 6.883928 4.778996 3.124254 33 H 6.832279 3.481870 4.982776 4.259384 2.135149 34 H 4.152550 4.778165 5.741807 0.975147 3.181421 35 H 2.840387 2.272330 6.215558 3.353162 4.125905 36 H 2.455740 7.228284 10.618630 6.066306 6.858883 37 H 4.426717 8.696481 11.380504 6.595529 7.263635 38 H 6.773529 10.779279 12.710974 8.004478 8.764642 39 H 7.115389 9.744826 9.815316 5.826407 7.440636 40 H 4.916534 7.368583 8.018400 3.656668 5.603569 41 H 6.572209 4.508161 2.587091 2.252233 3.767844 42 H 8.857830 4.504470 2.586076 5.983499 6.127138 43 H 7.341144 2.553454 4.504704 5.757970 5.456445 44 H 4.192022 2.293613 6.120142 3.357229 2.075654 45 H 3.519868 3.815272 6.768391 2.735855 2.038678 46 H 4.202096 4.644715 5.474537 2.605860 5.162418 47 H 3.441706 4.395128 6.574608 3.930897 5.958364 48 H 4.593712 3.481206 4.884392 3.352511 5.268173 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405768 6.398030 0.000000 9 N 9.120973 11.183637 7.630403 0.000000 10 C 1.317228 1.358431 5.693058 9.864958 0.000000 11 C 2.201806 1.316914 5.648004 11.285121 2.085396 12 C 2.432742 3.601248 3.367182 10.032865 3.470693 13 C 3.305903 4.409369 2.975200 10.018146 4.293872 14 C 4.603985 5.896069 2.478615 10.050287 5.722241 15 C 5.734258 6.926694 3.180207 10.370846 6.775102 16 C 4.694268 6.421759 1.299494 8.886875 5.964210 17 C 6.013415 8.036869 2.302591 7.750876 7.326222 18 C 5.212050 7.342991 1.381418 6.859046 6.510142 19 C 8.191207 10.315449 6.490325 1.156906 9.021798 20 C 5.585383 7.821867 2.466975 5.385414 6.794287 21 C 6.483454 8.736059 3.729486 4.826090 7.647346 22 C 7.202651 9.446429 4.874345 3.504855 8.253466 23 C 7.133400 9.328715 5.087712 2.591600 8.087256 24 C 6.322814 8.473531 4.253278 3.507912 7.279049 25 C 5.496988 7.681160 2.874717 4.829508 6.591763 26 C 4.055343 4.388757 4.436094 11.362555 4.686228 27 C 4.435902 4.483477 5.202358 11.549773 4.812312 28 C 5.526267 5.073478 6.548394 12.868162 5.673269 29 C 6.217035 5.551858 7.214576 13.945333 6.354993 30 C 5.952535 5.471628 6.687910 13.800520 6.259744 31 C 4.938822 4.910873 5.360953 12.572996 5.474827 32 H 2.097375 2.149941 6.306082 9.547527 1.080732 33 H 3.230636 2.143583 6.153167 12.238756 3.144724 34 H 3.183381 4.948462 1.961203 8.168760 4.305861 35 H 5.087976 6.147963 3.317775 10.941572 6.150215 36 H 6.884281 8.930830 3.344344 7.699984 8.181702 37 H 6.847132 9.059513 4.065110 5.629831 8.038575 38 H 8.028102 10.252992 5.831566 3.483622 9.046524 39 H 6.588040 8.618540 4.893819 3.489406 7.420816 40 H 5.097304 7.171901 2.528043 5.643669 6.169287 41 H 4.220450 4.524311 4.955786 10.755311 4.599023 42 H 7.165147 6.279518 8.287544 14.949254 7.182953 43 H 6.744881 6.151138 7.440583 14.702879 7.030060 44 H 3.259608 3.965350 4.086842 10.966453 4.120348 45 H 2.507171 4.178439 2.754717 9.210428 3.736047 46 H 5.621553 6.933430 3.006140 9.654334 6.640449 47 H 6.627315 7.918430 3.469821 10.538766 7.732036 48 H 6.095207 6.952803 4.188046 11.338036 6.996787 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380499 1.552108 0.000000 14 C 4.801653 2.546742 1.563647 0.000000 15 C 5.891905 3.919458 2.561059 1.535051 0.000000 16 C 5.455924 2.975741 2.527323 1.506669 2.481833 17 C 7.229024 4.805507 4.827543 3.916472 4.667652 18 C 6.667984 4.391119 4.281424 3.673975 4.351634 19 C 10.330484 8.961174 8.939247 8.924432 9.274606 20 C 7.366246 5.365348 5.294167 4.938757 5.488072 21 C 8.345183 6.398561 6.530819 6.145086 6.774877 22 C 9.214905 7.475269 7.596890 7.342407 7.890604 23 C 9.213379 7.668135 7.634506 7.542101 7.939740 24 C 8.334279 6.830331 6.609523 6.601395 6.880589 25 C 7.367934 5.636571 5.356562 5.241283 5.570704 26 C 3.313437 2.514658 1.525440 2.537089 3.000443 27 C 3.711292 3.579587 2.535115 3.621905 3.666178 28 C 4.379471 4.715226 3.805638 4.765443 4.658601 29 C 4.705275 5.072305 4.346934 5.118571 5.099419 30 C 4.392311 4.384548 3.843940 4.416955 4.642288 31 C 3.702392 3.103889 2.557424 3.121707 3.620389 32 H 3.128339 4.456547 5.220769 6.623065 7.623286 33 H 1.080487 2.867038 3.580551 4.883189 5.917535 34 H 4.326829 2.644618 1.931329 2.507982 3.107117 35 H 4.933359 2.744577 2.164613 1.092171 2.154603 36 H 8.153271 5.766487 5.886865 4.952380 5.664555 37 H 8.588650 6.546963 6.816521 6.306896 7.048972 38 H 10.049000 8.333730 8.556323 8.272490 8.869300 39 H 8.581175 7.288586 6.952894 7.078248 7.222980 40 H 6.822807 5.152617 4.643094 4.617564 4.797649 41 H 3.979976 3.821845 2.729825 3.865833 3.819176 42 H 5.536007 6.119007 5.429690 6.169034 6.063396 43 H 5.047555 5.061102 4.689135 5.087620 5.353325 44 H 2.737428 1.090178 2.183709 2.824582 4.234389 45 H 3.301968 1.089541 2.177438 2.730622 4.176339 46 H 6.050642 4.215427 2.777060 2.167138 1.091028 47 H 6.849815 4.714548 3.512396 2.173207 1.092111 48 H 5.885044 4.246414 2.832493 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739096 6.607849 5.702156 0.000000 20 C 3.597708 2.533586 1.473751 4.228515 0.000000 21 C 4.718347 3.028922 2.501465 3.717648 1.398531 22 C 5.973391 4.403680 3.772249 2.452564 2.418836 23 C 6.320790 5.198290 4.267478 1.434696 2.793821 24 C 5.540149 4.932862 3.762615 2.453798 2.418187 25 C 4.158407 3.753222 2.486497 3.719713 1.397670 26 C 3.869845 6.254709 5.768850 10.311387 6.779079 27 C 4.880529 7.249790 6.575022 10.562601 7.396997 28 C 6.130258 8.536178 7.923467 11.900656 8.774658 29 C 6.575739 8.987570 8.560701 12.938551 9.562236 30 C 5.867737 8.211902 7.964553 12.743816 9.100190 31 C 4.528018 6.853828 6.612095 11.496479 7.769604 32 H 6.742757 7.914498 7.011099 8.798124 7.081409 33 H 5.746391 7.658071 7.228176 11.255284 8.074449 34 H 2.474106 4.225375 3.211214 7.113469 3.810181 35 H 2.119766 4.262938 4.330781 9.802265 5.703119 36 H 3.490692 1.079139 2.203808 6.596896 2.931257 37 H 4.821500 2.743981 2.723853 4.582884 2.157278 38 H 6.860833 5.069339 4.645772 2.670526 3.401931 39 H 6.182218 5.870252 4.631731 2.672863 3.401049 40 H 3.778545 4.019613 2.684242 4.593212 2.146478 41 H 4.904323 7.156605 6.307588 9.811093 6.943520 42 H 7.639392 10.053117 9.636627 13.957840 10.632573 43 H 6.506230 8.763119 8.656873 13.628136 9.867355 44 H 3.400078 5.170451 5.022234 9.879291 6.135972 45 H 2.558889 3.943967 3.543060 8.124850 4.482523 46 H 2.770012 4.799541 4.202644 8.595159 5.103882 47 H 2.686105 4.466796 4.388926 9.434094 5.580487 48 H 3.436651 5.700048 5.408252 10.257260 6.537446 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042183 9.084490 9.045287 7.945192 6.735488 27 C 8.719925 9.630798 9.394185 8.181406 7.095214 28 C 10.100114 11.012921 10.754792 9.521534 8.457589 29 C 10.849744 11.861600 11.730247 10.552634 9.408185 30 C 10.321260 11.431527 11.461757 10.378848 9.147449 31 C 8.966251 10.098738 10.187347 9.154952 7.893517 32 H 7.840294 8.276764 8.007484 7.256970 6.763305 33 H 9.082889 10.036269 10.088885 9.190223 8.144473 34 H 5.130278 6.017330 5.859949 4.746454 3.564712 35 H 6.797616 8.066596 8.396720 7.543986 6.170929 36 H 2.929311 4.245970 5.259980 5.268287 4.272703 37 H 1.084137 2.132386 3.384096 3.865752 3.395237 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285347 9.081954 8.713677 7.448314 6.463015 42 H 11.926862 12.928188 12.768847 11.571012 10.447692 43 H 11.040665 12.203085 12.317369 11.281498 10.017641 44 H 7.090702 8.244573 8.557828 7.787053 6.556667 45 H 5.413379 6.511671 6.812638 6.099660 4.913861 46 H 6.457846 7.445116 7.323668 6.167786 4.937652 47 H 6.776737 7.932041 8.084708 7.119830 5.807994 48 H 7.837835 8.941696 8.944268 7.835620 6.553104 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660973 5.655534 6.493279 7.263058 7.268228 33 H 3.139894 3.619093 4.026105 4.049366 3.616210 34 H 3.201537 3.615004 4.998085 5.879701 5.637724 35 H 2.758635 4.033981 4.985814 5.040565 4.088532 36 H 7.308524 8.324965 9.605879 10.026600 9.206676 37 H 8.337258 9.154972 10.520280 11.155479 10.503001 38 H 10.059562 10.651273 12.034947 12.853439 12.376982 39 H 8.172594 8.225687 9.514357 10.638521 10.605627 40 H 5.921385 6.165217 7.505972 8.506570 8.338149 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726120 3.969151 4.899077 4.952538 4.021220 45 H 3.460109 4.490118 5.708637 6.124915 5.416834 46 H 3.319210 3.651112 4.734091 5.440786 5.224103 47 H 4.011040 4.727886 5.640800 5.965560 5.414585 48 H 2.674016 3.196304 3.933211 4.245561 3.861649 31 32 33 34 35 31 C 0.000000 32 H 6.516386 0.000000 33 H 3.128590 4.158446 0.000000 34 H 4.437025 4.934860 4.911524 0.000000 35 H 2.822056 7.124885 4.814849 3.506071 0.000000 36 H 7.851667 8.718835 8.589380 5.264570 5.207349 37 H 9.126881 8.297978 9.263174 5.657310 6.806046 38 H 11.029168 9.025737 10.875247 7.038942 8.934040 39 H 9.456528 7.310849 9.459544 5.028769 8.083676 40 H 7.142074 6.411533 7.557796 2.781624 5.630657 41 H 3.363022 5.300991 4.159880 3.175951 4.518451 42 H 3.383933 8.049182 4.813709 6.931873 6.047468 43 H 2.131760 8.058586 4.140120 6.556103 4.556133 44 H 2.785539 5.155752 2.705612 3.635895 2.578559 45 H 4.092607 4.583714 3.796950 2.550766 3.021601 46 H 4.245173 7.382245 6.227274 2.679909 3.059485 47 H 4.435594 8.574529 6.849011 3.916088 2.519362 48 H 3.077756 7.890644 5.746841 3.777890 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318234 0.000000 38 H 4.710403 2.458446 0.000000 39 H 6.280011 4.949500 4.293819 0.000000 40 H 4.740654 4.289741 4.949694 2.472889 0.000000 41 H 8.232535 8.831810 10.124637 7.389903 5.487422 42 H 11.088045 12.237899 13.925102 11.616313 9.525988 43 H 9.708392 11.138129 13.116455 11.561542 9.251122 44 H 6.066306 7.098672 9.049527 8.302184 6.116835 45 H 4.852501 5.510498 7.327776 6.672206 4.604580 46 H 5.807949 6.890402 8.470672 6.393373 4.055645 47 H 5.354502 6.961477 8.862537 7.537746 5.147848 48 H 6.693431 8.112305 9.930215 8.103172 5.716244 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458666 5.951107 4.496248 0.000000 45 H 4.572981 7.182439 6.060080 1.771719 0.000000 46 H 3.492038 6.395910 6.057946 4.764047 4.401442 47 H 4.896174 6.880267 5.993624 4.925797 4.822364 48 H 3.557664 5.141868 4.557528 4.424711 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308885 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5205427210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000033 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1285 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2443 2175. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000222 -0.000000600 -0.000000572 2 9 0.000000053 -0.000000070 -0.000000245 3 9 0.000000784 0.000000787 0.000000319 4 8 0.000000469 0.000000221 0.000000018 5 7 -0.000001141 0.000001471 0.000000814 6 7 0.000000560 -0.000000811 0.000000210 7 7 -0.000000919 0.000000517 0.000000984 8 7 -0.000000140 -0.000000213 -0.000000340 9 7 -0.000000338 -0.000000152 0.000000105 10 6 -0.000000558 0.000000853 0.000001101 11 6 0.000000103 -0.000000617 -0.000000463 12 6 -0.000000339 -0.000000028 0.000000088 13 6 -0.000000151 0.000000046 0.000000213 14 6 0.000000312 0.000000044 -0.000000209 15 6 0.000000246 -0.000000039 -0.000000367 16 6 -0.000000083 -0.000000276 -0.000000370 17 6 -0.000000076 -0.000000551 -0.000000685 18 6 -0.000000105 -0.000000545 0.000000067 19 6 -0.000000395 -0.000000198 -0.000000002 20 6 -0.000000240 -0.000000273 -0.000000413 21 6 -0.000000408 -0.000000622 -0.000000273 22 6 -0.000000640 -0.000000393 -0.000000199 23 6 -0.000000137 -0.000000318 -0.000000036 24 6 -0.000000214 0.000000024 -0.000000201 25 6 0.000000167 -0.000000131 -0.000000074 26 6 0.000000396 0.000000220 0.000000092 27 6 0.000000534 0.000000353 0.000000227 28 6 0.000000431 0.000000683 0.000000378 29 6 0.000000536 0.000000508 0.000000058 30 6 0.000000377 0.000000295 0.000000147 31 6 0.000000136 0.000000332 -0.000000087 32 1 -0.000000580 0.000000471 0.000000918 33 1 -0.000000146 0.000000278 0.000000638 34 1 0.000000163 0.000000104 -0.000000031 35 1 0.000000088 -0.000000263 -0.000000261 36 1 -0.000000325 -0.000000757 -0.000000652 37 1 -0.000000489 -0.000000749 -0.000000285 38 1 -0.000000636 -0.000000606 -0.000000156 39 1 0.000000107 0.000000098 0.000000049 40 1 0.000000181 -0.000000020 -0.000000014 41 1 0.000000443 0.000000544 0.000000313 42 1 0.000000634 0.000000644 0.000000280 43 1 0.000000312 0.000000227 0.000000041 44 1 -0.000000288 -0.000000186 0.000000107 45 1 -0.000000419 -0.000000175 0.000000120 46 1 0.000000659 0.000000060 -0.000000303 47 1 0.000000663 -0.000000162 -0.000000613 48 1 0.000000634 -0.000000020 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001471 RMS 0.000000440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000724 RMS 0.000000126 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 152 DE= 7.00D-11 DEPred=-3.31D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.21524076D-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= 2.32132178D-03 Quartic linear search produced a step of -0.85428. Iteration 1 RMS(Cart)= 0.00003014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 0.00000 2.04798 R39 2.63974 0.00000 -0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 0.00000 -0.00000 2.61647 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 0.00000 2.61534 R46 2.04340 0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.411377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972941 7.928222 6.664840 2 9 0 -2.016159 10.804510 2.820272 3 9 0 2.344734 9.414237 -0.075980 4 8 0 1.087825 8.427463 4.442849 5 7 0 1.127865 11.183917 5.098870 6 7 0 2.113240 10.903745 5.981219 7 7 0 2.743697 12.571488 4.596196 8 7 0 -0.486053 7.382794 6.488523 9 7 0 3.760033 4.253308 12.002154 10 6 0 3.054930 11.759023 5.639446 11 6 0 1.526698 12.177250 4.283543 12 6 0 -0.105709 10.428686 5.104397 13 6 0 -0.056823 9.192871 4.166627 14 6 0 -1.345884 8.330519 4.365780 15 6 0 -1.351016 7.105466 3.440794 16 6 0 -1.469450 7.876118 5.796969 17 6 0 -2.189792 7.236981 8.030578 18 6 0 -0.870081 7.019980 7.764926 19 6 0 2.981396 4.724899 11.288180 20 6 0 0.124259 6.439272 8.684714 21 6 0 -0.111586 6.383532 10.062088 22 6 0 0.818877 5.820925 10.917632 23 6 0 2.013439 5.307986 10.404200 24 6 0 2.263998 5.367328 9.031247 25 6 0 1.324891 5.929119 8.183006 26 6 0 0.055934 9.654893 2.717218 27 6 0 1.166445 9.314378 1.949499 28 6 0 1.262915 9.758383 0.642231 29 6 0 0.289383 10.541637 0.048763 30 6 0 -0.823596 10.889373 0.803621 31 6 0 -0.916901 10.443658 2.108420 32 1 0 3.998574 11.804289 6.164296 33 1 0 0.904285 12.576089 3.495519 34 1 0 0.953507 8.014713 5.316065 35 1 0 -2.208345 8.957927 4.130497 36 1 0 -2.739654 7.013092 8.931725 37 1 0 -1.023507 6.799289 10.475488 38 1 0 0.630535 5.783521 11.984230 39 1 0 3.191726 4.971173 8.635010 40 1 0 1.514464 5.971064 7.117716 41 1 0 1.950170 8.707153 2.381131 42 1 0 0.405461 10.868384 -0.977349 43 1 0 -1.620076 11.499986 0.395493 44 1 0 -0.926497 11.086833 4.818671 45 1 0 -0.258423 10.105040 6.133488 46 1 0 -0.459436 6.501159 3.614690 47 1 0 -2.233424 6.489516 3.626988 48 1 0 -1.363288 7.411819 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895831 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655782 4.232945 4.793053 0.000000 5 N 5.465201 3.901390 5.602821 2.833727 0.000000 6 N 5.932142 5.201285 6.241945 3.090313 1.352036 7 N 7.649781 5.378880 5.653019 4.465240 2.188366 8 N 2.552095 5.244562 7.431879 2.784459 4.357110 9 N 9.344776 12.672395 13.210585 9.039212 10.130004 10 C 7.215379 5.880032 6.218399 4.049770 2.082438 11 C 6.631105 4.071537 5.225788 3.778742 1.345561 12 C 4.111973 3.001381 5.819801 2.422203 1.446413 13 C 4.042789 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993074 5.875742 2.436859 3.846913 15 C 3.701627 3.809250 5.599704 2.949531 5.052507 16 C 1.736779 4.211305 7.169752 2.945722 4.263205 17 C 1.719411 6.317017 9.540370 5.003182 5.931279 18 C 2.541085 6.331332 8.806095 4.104949 5.332731 19 C 8.190890 11.560393 12.310132 8.009566 9.135757 20 C 3.986164 7.617635 9.514761 4.782759 6.031348 21 C 4.702627 8.695765 10.862739 6.098531 7.015231 22 C 6.074933 9.921732 11.666175 6.984926 7.919290 23 C 6.761096 10.196342 11.260783 6.791584 7.966011 24 C 6.291549 9.298327 9.966221 5.639256 7.112461 25 C 4.977207 7.980661 9.022027 4.504076 6.096197 26 C 5.266802 2.371879 3.619181 2.355671 3.026420 27 C 6.425760 3.620458 2.345400 2.647564 3.662677 28 C 7.587080 4.073153 1.343353 4.030719 4.681027 29 C 7.825930 3.614677 2.347564 4.941177 5.159375 30 C 6.909558 2.344417 3.603893 4.791504 4.726957 31 C 5.596042 1.358424 4.058272 3.678794 3.697546 32 H 7.992275 6.954069 6.883936 4.778996 3.124255 33 H 6.832287 3.481874 4.982751 4.259368 2.135149 34 H 4.152549 4.778165 5.741806 0.975147 3.181420 35 H 2.840387 2.272332 6.215561 3.353162 4.125903 36 H 2.455739 7.228288 10.618628 6.066305 6.858882 37 H 4.426716 8.696521 11.380530 6.595560 7.263703 38 H 6.773528 10.779306 12.710989 8.004497 8.764691 39 H 7.115393 9.744797 9.815272 5.826367 7.440565 40 H 4.916540 7.368549 8.018357 3.656614 5.603484 41 H 6.572208 4.508161 2.587091 2.252231 3.767844 42 H 8.857833 4.504470 2.586076 5.983498 6.127141 43 H 7.341148 2.553453 4.504704 5.757970 5.456448 44 H 4.192028 2.293614 6.120142 3.357229 2.075654 45 H 3.519869 3.815271 6.768392 2.735857 2.038678 46 H 4.202099 4.644708 5.474526 2.605860 5.162416 47 H 3.441701 4.395129 6.574610 3.930898 5.958363 48 H 4.593709 3.481199 4.884399 3.352521 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405766 6.398026 0.000000 9 N 9.120959 11.183616 7.630403 0.000000 10 C 1.317228 1.358431 5.693055 9.864937 0.000000 11 C 2.201806 1.316914 5.648001 11.285105 2.085396 12 C 2.432742 3.601248 3.367184 10.032862 3.470693 13 C 3.305905 4.409365 2.975200 10.018141 4.293872 14 C 4.603985 5.896065 2.478615 10.050286 5.722240 15 C 5.734261 6.926689 3.180208 10.370849 6.775103 16 C 4.694266 6.421757 1.299494 8.886876 5.964208 17 C 6.013411 8.036869 2.302590 7.750879 7.326219 18 C 5.212048 7.342988 1.381418 6.859047 6.510138 19 C 8.191194 10.315430 6.490325 1.156906 9.021779 20 C 5.585378 7.821860 2.466975 5.385415 6.794280 21 C 6.483491 8.736098 3.729492 4.826090 7.647384 22 C 7.202680 9.446459 4.874349 3.504855 8.253496 23 C 7.133389 9.328700 5.087712 2.591600 8.087241 24 C 6.322761 8.473470 4.253273 3.507912 7.278987 25 C 5.496932 7.681098 2.874710 4.829508 6.591700 26 C 4.055347 4.388753 4.436094 11.362548 4.686230 27 C 4.435908 4.483469 5.202356 11.549762 4.812315 28 C 5.526273 5.073471 6.548392 12.868150 5.673273 29 C 6.217042 5.551855 7.214576 13.945323 6.354999 30 C 5.952540 5.471628 6.687911 13.800513 6.259749 31 C 4.938827 4.910873 5.360954 12.572991 5.474831 32 H 2.097375 2.149941 6.306079 9.547502 1.080732 33 H 3.230636 2.143583 6.153164 12.238742 3.144724 34 H 3.183381 4.948453 1.961202 8.168754 4.305858 35 H 5.087974 6.147961 3.317774 10.941570 6.150214 36 H 6.884275 8.930830 3.344343 7.699991 8.181697 37 H 6.847203 9.059590 4.065122 5.629829 8.038651 38 H 8.028154 10.253048 5.831573 3.483623 9.046580 39 H 6.587955 8.618441 4.893810 3.489406 7.420716 40 H 5.097204 7.171796 2.528030 5.643669 6.169180 41 H 4.220455 4.524299 4.955783 10.755297 4.599024 42 H 7.165153 6.279515 8.287543 14.949243 7.182958 43 H 6.744886 6.151141 7.440584 14.702873 7.030065 44 H 3.259608 3.965353 4.086845 10.966451 4.120348 45 H 2.507170 4.178440 2.754721 9.210428 3.736047 46 H 5.621555 6.933419 3.006144 9.654341 6.640447 47 H 6.627315 7.918426 3.469817 10.538764 7.732035 48 H 6.095216 6.952803 4.188048 11.338042 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380492 1.552108 0.000000 14 C 4.801648 2.546742 1.563647 0.000000 15 C 5.891897 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975743 2.527324 1.506669 2.481833 17 C 7.229026 4.805510 4.827544 3.916472 4.667651 18 C 6.667983 4.391123 4.281424 3.673976 4.351635 19 C 10.330470 8.961171 8.939243 8.924432 9.274609 20 C 7.366242 5.365350 5.294167 4.938757 5.488073 21 C 8.345221 6.398594 6.530837 6.145093 6.774873 22 C 9.214934 7.475294 7.596903 7.342412 7.890601 23 C 9.213367 7.668134 7.634503 7.542100 7.939743 24 C 8.334227 6.830301 6.609502 6.601389 6.880597 25 C 7.367881 5.636538 5.356539 5.241276 5.570713 26 C 3.313427 2.514658 1.525440 2.537089 3.000442 27 C 3.711277 3.579587 2.535115 3.621905 3.666178 28 C 4.379458 4.715226 3.805638 4.765443 4.658600 29 C 4.705267 5.072306 4.346934 5.118572 5.099417 30 C 4.392307 4.384549 3.843940 4.416956 4.642285 31 C 3.702388 3.103890 2.557425 3.121707 3.620387 32 H 3.128339 4.456547 5.220770 6.623064 7.623288 33 H 1.080487 2.867039 3.580542 4.883183 5.917524 34 H 4.326819 2.644619 1.931329 2.507982 3.107120 35 H 4.933357 2.744575 2.164613 1.092171 2.154604 36 H 8.153274 5.766489 5.886864 4.952380 5.664554 37 H 8.588724 6.547022 6.816555 6.306910 7.048966 38 H 10.049053 8.333770 8.556345 8.272498 8.869295 39 H 8.581091 7.288536 6.952859 7.078237 7.222991 40 H 6.822713 5.152554 4.643049 4.617550 4.797666 41 H 3.979958 3.821844 2.729825 3.865833 3.819178 42 H 5.535999 6.119008 5.429690 6.169035 6.063393 43 H 5.047554 5.061103 4.689135 5.087620 5.353322 44 H 2.737432 1.090178 2.183709 2.824582 4.234388 45 H 3.301970 1.089541 2.177438 2.730621 4.176339 46 H 6.050627 4.215426 2.777057 2.167137 1.091028 47 H 6.849809 4.714548 3.512396 2.173207 1.092111 48 H 5.885039 4.246417 2.832498 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718351 3.028918 2.501466 3.717648 1.398531 22 C 5.973395 4.403678 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540145 4.932868 3.762616 2.453798 2.418188 25 C 4.158403 3.753229 2.486497 3.719713 1.397670 26 C 3.869846 6.254709 5.768850 10.311380 6.779078 27 C 4.880529 7.249789 6.575021 10.562591 7.396993 28 C 6.130258 8.536178 7.923465 11.900646 8.774654 29 C 6.575740 8.987571 8.560701 12.938542 9.562233 30 C 5.867739 8.211905 7.964555 12.743810 9.100190 31 C 4.528020 6.853830 6.612097 11.496474 7.769605 32 H 6.742755 7.914493 7.011094 8.798102 7.081400 33 H 5.746391 7.658077 7.228178 11.255271 8.074447 34 H 2.474105 4.225373 3.211212 7.113464 3.810178 35 H 2.119766 4.262938 4.330781 9.802264 5.703118 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821510 2.743971 2.723855 4.582882 2.157278 38 H 6.860838 5.069335 4.645773 2.670527 3.401931 39 H 6.182212 5.870261 4.631731 2.672864 3.401049 40 H 3.778537 4.019624 2.684243 4.593211 2.146479 41 H 4.904322 7.156602 6.307584 9.811081 6.943514 42 H 7.639393 10.053117 9.636627 13.957831 10.632570 43 H 6.506231 8.763122 8.656875 13.628132 9.867355 44 H 3.400082 5.170457 5.022240 9.879291 6.135976 45 H 2.558891 3.943970 3.543064 8.124850 4.482527 46 H 2.770015 4.799545 4.202650 8.595166 5.103887 47 H 2.686101 4.466790 4.388921 9.434092 5.580482 48 H 3.436651 5.700047 5.408254 10.257265 6.537449 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042200 9.084502 9.045282 7.945170 6.735464 27 C 8.719938 9.630806 9.394176 8.181380 7.095188 28 C 10.100127 11.012929 10.754783 9.521508 8.457564 29 C 10.849759 11.861610 11.730241 10.552610 9.408161 30 C 10.321277 11.431540 11.461753 10.378827 9.147428 31 C 8.966269 10.098752 10.187344 9.154932 7.893496 32 H 7.840332 8.276794 8.007466 7.256902 6.763239 33 H 9.082927 10.036298 10.088875 9.190175 8.144424 34 H 5.130293 6.017340 5.859944 4.746431 3.564685 35 H 6.797623 8.066601 8.396719 7.543978 6.170921 36 H 2.929301 4.245966 5.259987 5.268299 4.272716 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285358 9.081960 8.713666 7.448286 6.462987 42 H 11.926876 12.928198 12.768840 11.570988 10.447669 43 H 11.040683 12.203099 12.317366 11.281479 10.017621 44 H 7.090736 8.244601 8.557829 7.787027 6.556639 45 H 5.413416 6.511700 6.812639 6.099633 4.913829 46 H 6.457846 7.445117 7.323675 6.167799 4.937667 47 H 6.776720 7.932026 8.084705 7.119840 5.808007 48 H 7.837834 8.941696 8.944272 7.835628 6.553113 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660977 5.655540 6.493286 7.263066 7.268235 33 H 3.139878 3.619070 4.026082 4.049349 3.616200 34 H 3.201536 3.615002 4.998084 5.879700 5.637723 35 H 2.758637 4.033983 4.985817 5.040569 4.088535 36 H 7.308524 8.324963 9.605878 10.026600 9.206678 37 H 8.337291 9.155001 10.520309 11.155511 10.503036 38 H 10.059583 10.651290 12.034965 12.853460 12.377005 39 H 8.172557 8.225646 9.514316 10.638482 10.605591 40 H 5.921342 6.165171 7.505928 8.506530 8.338110 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726119 3.969150 4.899077 4.952537 4.021219 45 H 3.460109 4.490119 5.708638 6.124916 5.416834 46 H 3.319202 3.651103 4.734080 5.440774 5.224093 47 H 4.011041 4.727888 5.640802 5.965562 5.414588 48 H 2.674020 3.196311 3.933216 4.245561 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516391 0.000000 33 H 3.128582 4.158446 0.000000 34 H 4.437025 4.934858 4.911513 0.000000 35 H 2.822059 7.124884 4.814848 3.506071 0.000000 36 H 7.851669 8.718828 8.589386 5.264568 5.207347 37 H 9.126917 8.298054 9.263247 5.657338 6.806061 38 H 11.029191 9.025795 10.875299 7.038960 8.934049 39 H 9.456495 7.310739 9.459466 5.028733 8.083664 40 H 7.142036 6.411421 7.557709 2.781568 5.630643 41 H 3.363022 5.300995 4.159856 3.175949 4.518453 42 H 3.383933 8.049191 4.813692 6.931872 6.047471 43 H 2.131760 8.058593 4.140116 6.556103 4.556136 44 H 2.785539 5.155752 2.705619 3.635896 2.578558 45 H 4.092607 4.583713 3.796953 2.550768 3.021596 46 H 4.245164 7.382244 6.227255 2.679912 3.059485 47 H 4.435596 8.574529 6.849005 3.916086 2.519365 48 H 3.077754 7.890653 5.746830 3.777898 2.474226 36 37 38 39 40 36 H 0.000000 37 H 2.318205 0.000000 38 H 4.710393 2.458443 0.000000 39 H 6.280027 4.949500 4.293819 0.000000 40 H 4.740672 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831835 10.124652 7.389859 5.487373 42 H 11.088046 12.237930 13.925122 11.616274 9.525948 43 H 9.708395 11.138166 13.116480 11.561508 9.251086 44 H 6.066310 7.098734 9.049570 8.302139 6.116779 45 H 4.852502 5.510562 7.327820 6.672160 4.604518 46 H 5.807954 6.890399 8.470669 6.393391 4.055671 47 H 5.354497 6.961451 8.862515 7.537765 5.147877 48 H 6.693429 8.112303 9.930213 8.103184 5.716259 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458665 5.951107 4.496248 0.000000 45 H 4.572981 7.182440 6.060080 1.771719 0.000000 46 H 3.492031 6.395898 6.057935 4.764045 4.401444 47 H 4.896175 6.880269 5.993626 4.925798 4.822362 48 H 3.557675 5.141868 4.557522 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308884 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210273257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= -0.000008 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000032 -0.000007 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3328. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000112 -0.000000606 -0.000000573 2 9 0.000000076 -0.000000067 -0.000000194 3 9 0.000000745 0.000000813 0.000000362 4 8 0.000000296 0.000000253 0.000000021 5 7 -0.000000507 0.000000476 0.000000333 6 7 -0.000000105 -0.000000037 0.000000564 7 7 -0.000000599 0.000000294 0.000000744 8 7 0.000000011 -0.000000072 -0.000000219 9 7 -0.000000285 -0.000000188 0.000000155 10 6 -0.000000484 0.000000593 0.000000915 11 6 -0.000000256 0.000000108 0.000000247 12 6 -0.000000355 -0.000000039 0.000000145 13 6 0.000000015 0.000000054 0.000000077 14 6 0.000000216 -0.000000101 -0.000000212 15 6 0.000000433 0.000000000 -0.000000391 16 6 -0.000000011 -0.000000191 -0.000000347 17 6 -0.000000226 -0.000000715 -0.000000638 18 6 -0.000000145 -0.000000419 -0.000000148 19 6 -0.000000659 -0.000000043 -0.000000236 20 6 -0.000000200 -0.000000357 -0.000000315 21 6 -0.000000290 -0.000000395 -0.000000176 22 6 -0.000000333 -0.000000521 -0.000000258 23 6 -0.000000167 -0.000000303 -0.000000007 24 6 -0.000000156 -0.000000057 0.000000109 25 6 0.000000026 -0.000000357 -0.000000092 26 6 0.000000296 0.000000203 0.000000082 27 6 0.000000487 0.000000433 0.000000222 28 6 0.000000484 0.000000645 0.000000307 29 6 0.000000554 0.000000516 0.000000131 30 6 0.000000354 0.000000296 0.000000107 31 6 0.000000157 0.000000240 -0.000000048 32 1 -0.000000583 0.000000471 0.000000905 33 1 -0.000000201 0.000000235 0.000000536 34 1 0.000000105 0.000000076 0.000000052 35 1 0.000000103 -0.000000271 -0.000000323 36 1 -0.000000325 -0.000000814 -0.000000652 37 1 -0.000000492 -0.000000674 -0.000000338 38 1 -0.000000611 -0.000000560 -0.000000239 39 1 -0.000000002 0.000000082 0.000000055 40 1 0.000000130 -0.000000018 -0.000000072 41 1 0.000000438 0.000000537 0.000000275 42 1 0.000000627 0.000000641 0.000000260 43 1 0.000000331 0.000000216 0.000000009 44 1 -0.000000281 -0.000000141 0.000000066 45 1 -0.000000349 -0.000000144 0.000000092 46 1 0.000000612 0.000000046 -0.000000287 47 1 0.000000599 -0.000000170 -0.000000614 48 1 0.000000638 0.000000030 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000915 RMS 0.000000375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000076 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 153 DE= -3.68D-11 DEPred=-4.41D-11 R= 8.35D-01 Trust test= 8.35D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.20869512D-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= 2.32132176D-03 Quartic linear search produced a step of -0.19744. Iteration 1 RMS(Cart)= 0.00001695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 -0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 -0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 -0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 -0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 -0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 -0.00000 0.00000 -0.00000 2.06220 R29 2.57676 0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 -0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 -0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 -0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R41 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 -0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 -0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 -0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 -0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 -0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 -0.00000 0.00000 0.00000 1.96173 A9 2.00845 -0.00000 -0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 -0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 -0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 0.00000 -0.00000 0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 -0.00000 0.00000 0.00000 1.90274 A17 1.85277 -0.00000 -0.00000 0.00000 0.00000 1.85277 A18 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 -0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 -0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91266 -0.00000 -0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 0.00000 -0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 -0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 0.00000 -0.00000 0.00000 0.00000 1.93363 A29 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 -0.00000 0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 -0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 -0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 -0.00000 -0.00000 0.00000 0.00000 1.88901 A39 1.98293 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0.00000 -0.00000 2.09373 A58 2.09652 -0.00000 -0.00000 -0.00000 -0.00000 2.09652 A59 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A60 2.09176 0.00000 -0.00000 0.00000 -0.00000 2.09176 A61 2.09133 0.00000 0.00000 -0.00000 0.00000 2.09133 A62 2.10009 -0.00000 0.00000 -0.00000 0.00000 2.10009 A63 2.10695 0.00000 -0.00000 -0.00000 -0.00000 2.10695 A64 2.08219 0.00000 -0.00000 0.00000 0.00000 2.08219 A65 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.10458 -0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 0.00000 -0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 -0.00000 -0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 -0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 0.00000 -0.00000 0.00000 0.00000 2.10213 A72 2.07026 -0.00000 0.00000 -0.00000 0.00000 2.07026 A73 2.07425 -0.00000 0.00000 -0.00000 0.00000 2.07425 A74 2.13868 0.00000 -0.00000 0.00000 -0.00000 2.13868 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 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3.13864 D100 0.00360 0.00000 -0.00000 -0.00000 -0.00000 0.00360 D101 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 -0.00000 0.00000 0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00031 0.00000 0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 -0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 -0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 -0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 -0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 -0.00000 0.00000 0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 -0.00000 0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 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=-3.180087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972947 7.928198 6.664834 2 9 0 -2.016163 10.804511 2.820268 3 9 0 2.344732 9.414233 -0.075978 4 8 0 1.087822 8.427470 4.442852 5 7 0 1.127865 11.183917 5.098876 6 7 0 2.113224 10.903749 5.981245 7 7 0 2.743715 12.571469 4.596210 8 7 0 -0.486053 7.382802 6.488524 9 7 0 3.760044 4.253322 12.002149 10 6 0 3.054923 11.759020 5.639479 11 6 0 1.526720 12.177232 4.283539 12 6 0 -0.105715 10.428695 5.104394 13 6 0 -0.056827 9.192877 4.166629 14 6 0 -1.345888 8.330525 4.365781 15 6 0 -1.351020 7.105474 3.440792 16 6 0 -1.469452 7.876120 5.796969 17 6 0 -2.189797 7.236957 8.030571 18 6 0 -0.870082 7.019975 7.764923 19 6 0 2.981405 4.724910 11.288176 20 6 0 0.124261 6.439271 8.684710 21 6 0 -0.111576 6.383548 10.062086 22 6 0 0.818889 5.820944 10.917631 23 6 0 2.013445 5.307992 10.404196 24 6 0 2.263995 5.367318 9.031241 25 6 0 1.324886 5.929106 8.183000 26 6 0 0.055931 9.654896 2.717218 27 6 0 1.166443 9.314379 1.949500 28 6 0 1.262913 9.758380 0.642231 29 6 0 0.289381 10.541633 0.048761 30 6 0 -0.823599 10.889371 0.803617 31 6 0 -0.916904 10.443658 2.108417 32 1 0 3.998558 11.804289 6.164347 33 1 0 0.904326 12.576061 3.495496 34 1 0 0.953505 8.014725 5.316071 35 1 0 -2.208349 8.957934 4.130501 36 1 0 -2.739660 7.013053 8.931713 37 1 0 -1.023490 6.799317 10.475487 38 1 0 0.630555 5.783553 11.984230 39 1 0 3.191718 4.971153 8.635002 40 1 0 1.514453 5.971038 7.117708 41 1 0 1.950168 8.707155 2.381134 42 1 0 0.405459 10.868377 -0.977352 43 1 0 -1.620079 11.499982 0.395488 44 1 0 -0.926495 11.086847 4.818656 45 1 0 -0.258441 10.105054 6.133485 46 1 0 -0.459438 6.501169 3.614685 47 1 0 -2.233426 6.489522 3.626989 48 1 0 -1.363297 7.411829 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895845 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655784 4.232945 4.793053 0.000000 5 N 5.465217 3.901399 5.602826 2.833720 0.000000 6 N 5.932144 5.201294 6.241972 3.090317 1.352036 7 N 7.649798 5.378899 5.653024 4.465224 2.188366 8 N 2.552095 5.244562 7.431874 2.784455 4.357101 9 N 9.344775 12.672394 13.210574 9.039206 10.129989 10 C 7.215384 5.880047 6.218428 4.049768 2.082438 11 C 6.631128 4.071554 5.225772 3.778720 1.345561 12 C 4.111993 3.001380 5.819801 2.422203 1.446413 13 C 4.042796 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993073 5.875741 2.436859 3.846911 15 C 3.701617 3.809244 5.599699 2.949534 5.052505 16 C 1.736779 4.211308 7.169750 2.945721 4.263204 17 C 1.719412 6.317028 9.540368 5.003182 5.931291 18 C 2.541084 6.331337 8.806091 4.104947 5.332730 19 C 8.190889 11.560394 12.310122 8.009561 9.135744 20 C 3.986164 7.617638 9.514755 4.782755 6.031343 21 C 4.702629 8.695763 10.862728 6.098522 7.015213 22 C 6.074934 9.921731 11.666163 6.984916 7.919271 23 C 6.761096 10.196343 11.260774 6.791579 7.966001 24 C 6.291547 9.298333 9.966217 5.639257 7.112461 25 C 4.977205 7.980669 9.022024 4.504079 6.096202 26 C 5.266808 2.371879 3.619181 2.355671 3.026424 27 C 6.425763 3.620458 2.345400 2.647564 3.662680 28 C 7.587083 4.073153 1.343352 4.030719 4.681033 29 C 7.825935 3.614678 2.347564 4.941177 5.159384 30 C 6.909566 2.344417 3.603893 4.791504 4.726967 31 C 5.596051 1.358424 4.058272 3.678794 3.697554 32 H 7.992275 6.954085 6.883979 4.778999 3.124255 33 H 6.832319 3.481893 4.982706 4.259338 2.135149 34 H 4.152550 4.778165 5.741806 0.975147 3.181407 35 H 2.840389 2.272332 6.215563 3.353162 4.125903 36 H 2.455739 7.228303 10.618626 6.066306 6.858900 37 H 4.426719 8.696514 11.380516 6.595545 7.263677 38 H 6.773530 10.779301 12.710975 8.004485 8.764665 39 H 7.115390 9.744805 9.815270 5.826374 7.440572 40 H 4.916536 7.368561 8.018359 3.656628 5.603502 41 H 6.572208 4.508161 2.587091 2.252231 3.767844 42 H 8.857837 4.504470 2.586076 5.983498 6.127151 43 H 7.341157 2.553453 4.504704 5.757969 5.456460 44 H 4.192064 2.293610 6.120132 3.357229 2.075655 45 H 3.519883 3.815263 6.768396 2.735864 2.038678 46 H 4.202089 4.644700 5.474515 2.605861 5.162411 47 H 3.441683 4.395125 6.574605 3.930899 5.958361 48 H 4.593699 3.481188 4.884397 3.352526 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405751 6.398009 0.000000 9 N 9.120936 11.183578 7.630402 0.000000 10 C 1.317228 1.358431 5.693037 9.864900 0.000000 11 C 2.201806 1.316914 5.647988 11.285079 2.085397 12 C 2.432742 3.601247 3.367186 10.032864 3.470693 13 C 3.305909 4.409361 2.975199 10.018138 4.293875 14 C 4.603983 5.896063 2.478615 10.050285 5.722239 15 C 5.734264 6.926684 3.180212 10.370852 6.775105 16 C 4.694258 6.421753 1.299494 8.886875 5.964200 17 C 6.013409 8.036877 2.302590 7.750878 7.326217 18 C 5.212036 7.342980 1.381418 6.859046 6.510125 19 C 8.191173 10.315396 6.490324 1.156906 9.021745 20 C 5.585361 7.821843 2.466975 5.385414 6.794258 21 C 6.483457 8.736066 3.729489 4.826090 7.647344 22 C 7.202646 9.446422 4.874346 3.504855 8.253452 23 C 7.133368 9.328670 5.087711 2.591600 8.087210 24 C 6.322758 8.473454 4.253275 3.507912 7.278974 25 C 5.496934 7.681089 2.874714 4.829508 6.591694 26 C 4.055362 4.388758 4.436092 11.362543 4.686246 27 C 4.435928 4.483470 5.202353 11.549753 4.812335 28 C 5.526298 5.073480 6.548389 12.868141 5.673301 29 C 6.217065 5.551873 7.214573 13.945316 6.355028 30 C 5.952559 5.471649 6.687909 13.800508 6.259775 31 C 4.938842 4.910889 5.360953 12.572988 5.474850 32 H 2.097375 2.149941 6.306058 9.547456 1.080732 33 H 3.230636 2.143583 6.153154 12.238719 3.144724 34 H 3.183373 4.948431 1.961198 8.168748 4.305844 35 H 5.087970 6.147964 3.317774 10.941569 6.150214 36 H 6.884276 8.930844 3.344343 7.699990 8.181699 37 H 6.847157 9.059552 4.065116 5.629830 8.038600 38 H 8.028110 10.253004 5.831569 3.483623 9.046526 39 H 6.587964 8.618431 4.893814 3.489405 7.420715 40 H 5.097226 7.171801 2.528037 5.643668 6.169193 41 H 4.220475 4.524290 4.955778 10.755287 4.599040 42 H 7.165178 6.279535 8.287541 14.949235 7.182990 43 H 6.744904 6.151167 7.440583 14.702870 7.030092 44 H 3.259606 3.965354 4.086857 10.966461 4.120347 45 H 2.507167 4.178440 2.754726 9.210440 3.736045 46 H 5.621558 6.933407 3.006150 9.654346 6.640446 47 H 6.627314 7.918422 3.469820 10.538766 7.732035 48 H 6.095224 6.952802 4.188052 11.338046 6.996802 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380483 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891887 3.919458 2.561059 1.535051 0.000000 16 C 5.455922 2.975749 2.527325 1.506669 2.481832 17 C 7.229043 4.805529 4.827549 3.916472 4.667644 18 C 6.667983 4.391133 4.281426 3.673976 4.351634 19 C 10.330448 8.961174 8.939240 8.924431 9.274612 20 C 7.366234 5.365358 5.294167 4.938758 5.488074 21 C 8.345202 6.398591 6.530831 6.145090 6.774875 22 C 9.214911 7.475292 7.596897 7.342410 7.890604 23 C 9.213349 7.668138 7.634501 7.542100 7.939745 24 C 8.334217 6.830315 6.609506 6.601391 6.880598 25 C 7.367877 5.636554 5.356545 5.241279 5.570713 26 C 3.313421 2.514658 1.525440 2.537088 3.000437 27 C 3.711262 3.579587 2.535116 3.621904 3.666174 28 C 4.379447 4.715226 3.805638 4.765442 4.658595 29 C 4.705267 5.072305 4.346934 5.118571 5.099410 30 C 4.392316 4.384547 3.843940 4.416955 4.642278 31 C 3.702395 3.103889 2.557425 3.121706 3.620380 32 H 3.128339 4.456548 5.220776 6.623064 7.623293 33 H 1.080487 2.867039 3.580526 4.883179 5.917508 34 H 4.326796 2.644619 1.931329 2.507984 3.107128 35 H 4.933360 2.744572 2.164613 1.092171 2.154604 36 H 8.153298 5.766512 5.886872 4.952380 5.664545 37 H 8.588700 6.547011 6.816544 6.306905 7.048968 38 H 10.049024 8.333762 8.556336 8.272494 8.869298 39 H 8.581085 7.288555 6.952867 7.078241 7.222992 40 H 6.822719 5.152580 4.643063 4.617556 4.797665 41 H 3.979934 3.821845 2.729825 3.865832 3.819175 42 H 5.536000 6.119007 5.429691 6.169034 6.063386 43 H 5.047569 5.061101 4.689136 5.087619 5.353314 44 H 2.737436 1.090178 2.183709 2.824587 4.234390 45 H 3.301973 1.089541 2.177439 2.730617 4.176339 46 H 6.050610 4.215426 2.777054 2.167137 1.091028 47 H 6.849803 4.714548 3.512395 2.173208 1.092111 48 H 5.885030 4.246415 2.832498 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028922 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793821 24 C 5.540146 4.932865 3.762615 2.453797 2.418187 25 C 4.158404 3.753226 2.486497 3.719712 1.397670 26 C 3.869846 6.254714 5.768851 10.311376 6.779077 27 C 4.880528 7.249790 6.575019 10.562584 7.396989 28 C 6.130257 8.536178 7.923463 11.900638 8.774650 29 C 6.575740 8.987575 8.560700 12.938536 9.562231 30 C 5.867740 8.211911 7.964557 12.743806 9.100190 31 C 4.528022 6.853838 6.612099 11.496472 7.769606 32 H 6.742745 7.914484 7.011074 8.798059 7.081372 33 H 5.746394 7.658102 7.228182 11.255252 8.074443 34 H 2.474104 4.225373 3.211210 7.113459 3.810175 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821506 2.743978 2.723854 4.582883 2.157278 38 H 6.860835 5.069339 4.645773 2.670526 3.401931 39 H 6.182214 5.870256 4.631731 2.672863 3.401049 40 H 3.778541 4.019618 2.684243 4.593211 2.146479 41 H 4.904319 7.156600 6.307580 9.811072 6.943508 42 H 7.639392 10.053120 9.636626 13.957824 10.632568 43 H 6.506233 8.763130 8.656878 13.628129 9.867357 44 H 3.400098 5.170491 5.022262 9.879302 6.135994 45 H 2.558894 3.943989 3.543079 8.124863 4.482541 46 H 2.770015 4.799539 4.202650 8.595171 5.103890 47 H 2.686099 4.466777 4.388917 9.434093 5.580481 48 H 3.436651 5.700041 5.408253 10.257269 6.537451 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042193 9.084496 9.045279 7.945172 6.735468 27 C 8.719929 9.630797 9.394170 8.181379 7.095189 28 C 10.100118 11.012919 10.754776 9.521506 8.457563 29 C 10.849752 11.861602 11.730236 10.552610 9.408163 30 C 10.321272 11.431534 11.461750 10.378829 9.147432 31 C 8.966265 10.098748 10.187343 9.154935 7.893501 32 H 7.840281 8.276739 8.007426 7.256885 6.763229 33 H 9.082917 10.036283 10.088860 9.190166 8.144420 34 H 5.130282 6.017330 5.859939 4.746434 3.564690 35 H 6.797619 8.066598 8.396718 7.543980 6.170924 36 H 2.929308 4.245970 5.259985 5.268293 4.272709 37 H 1.084137 2.132385 3.384096 3.865751 3.395237 38 H 2.146017 1.083745 2.152916 3.400225 3.866863 39 H 3.865641 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285346 9.081948 8.713658 7.448283 6.462986 42 H 11.926869 12.928190 12.768834 11.570986 10.447669 43 H 11.040679 12.203095 12.317365 11.281481 10.017626 44 H 7.090746 8.244610 8.557842 7.787047 6.556662 45 H 5.413417 6.511704 6.812653 6.099657 4.913856 46 H 6.457850 7.445122 7.323680 6.167802 4.937668 47 H 6.776722 7.932029 8.084706 7.119837 5.808002 48 H 7.837836 8.941699 8.944276 7.835632 6.553115 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660998 5.655569 6.493324 7.263104 7.268266 33 H 3.139856 3.619031 4.026044 4.049326 3.616194 34 H 3.201537 3.615003 4.998084 5.879701 5.637723 35 H 2.758639 4.033985 4.985820 5.040571 4.088537 36 H 7.308530 8.324965 9.605880 10.026605 9.206686 37 H 8.337280 9.154988 10.520296 11.155500 10.503027 38 H 10.059573 10.651278 12.034952 12.853449 12.376997 39 H 8.172563 8.225648 9.514317 10.638484 10.605596 40 H 5.921352 6.165177 7.505933 8.506536 8.338118 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726112 3.969142 4.899067 4.952526 4.021209 45 H 3.460109 4.490122 5.708640 6.124915 5.416830 46 H 3.319194 3.651093 4.734068 5.440762 5.224082 47 H 4.011038 4.727885 5.640798 5.965557 5.414583 48 H 2.674016 3.196310 3.933212 4.245554 3.861637 31 32 33 34 35 31 C 0.000000 32 H 6.516414 0.000000 33 H 3.128579 4.158446 0.000000 34 H 4.437025 4.934847 4.911487 0.000000 35 H 2.822061 7.124883 4.814854 3.506072 0.000000 36 H 7.851679 8.718821 8.589421 5.264568 5.207350 37 H 9.126908 8.297991 9.263235 5.657323 6.806054 38 H 11.029184 9.025727 10.875280 7.038947 8.934044 39 H 9.456501 7.310737 9.459456 5.028741 8.083668 40 H 7.142046 6.411434 7.557711 2.781585 5.630649 41 H 3.363022 5.301022 4.159810 3.175949 4.518455 42 H 3.383933 8.049233 4.813670 6.931872 6.047474 43 H 2.131760 8.058624 4.140123 6.556103 4.556138 44 H 2.785530 5.155750 2.705627 3.635898 2.578561 45 H 4.092603 4.583710 3.796958 2.550775 3.021584 46 H 4.245155 7.382248 6.227229 2.679921 3.059485 47 H 4.435592 8.574530 6.848995 3.916091 2.519367 48 H 3.077745 7.890667 5.746812 3.777907 2.474225 36 37 38 39 40 36 H 0.000000 37 H 2.318224 0.000000 38 H 4.710401 2.458444 0.000000 39 H 6.280019 4.949500 4.293819 0.000000 40 H 4.740663 4.289741 4.949693 2.472887 0.000000 41 H 8.232530 8.831820 10.124638 7.389860 5.487378 42 H 11.088050 12.237919 13.925111 11.616275 9.525953 43 H 9.708405 11.138158 13.116473 11.561514 9.251094 44 H 6.066350 7.098737 9.049574 8.302162 6.116810 45 H 4.852525 5.510552 7.327817 6.672191 4.604556 46 H 5.807945 6.890403 8.470676 6.393393 4.055669 47 H 5.354480 6.961455 8.862521 7.537761 5.147868 48 H 6.693420 8.112303 9.930216 8.103187 5.716261 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458658 5.951095 4.496238 0.000000 45 H 4.572988 7.182439 6.060074 1.771719 0.000000 46 H 3.492023 6.395886 6.057924 4.764046 4.401448 47 H 4.896173 6.880264 5.993621 4.925803 4.822360 48 H 3.557678 5.141861 4.557511 4.424706 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308879 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209620016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000021 -0.000001 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3248 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2964 2787. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000099 -0.000000512 -0.000000486 2 9 0.000000104 -0.000000046 -0.000000226 3 9 0.000000794 0.000000811 0.000000340 4 8 0.000000324 0.000000333 0.000000052 5 7 -0.000000253 -0.000000058 -0.000000180 6 7 -0.000000483 0.000000634 0.000001106 7 7 -0.000000345 0.000000286 0.000000633 8 7 0.000000030 -0.000000160 -0.000000307 9 7 -0.000000381 -0.000000180 0.000000116 10 6 -0.000000330 0.000000165 0.000000492 11 6 -0.000000539 0.000000663 0.000000994 12 6 -0.000000243 -0.000000257 -0.000000102 13 6 -0.000000065 0.000000055 0.000000070 14 6 0.000000180 -0.000000146 -0.000000236 15 6 0.000000441 -0.000000060 -0.000000376 16 6 -0.000000050 -0.000000345 -0.000000390 17 6 -0.000000197 -0.000000636 -0.000000633 18 6 -0.000000173 -0.000000423 -0.000000189 19 6 -0.000000299 -0.000000177 0.000000012 20 6 -0.000000242 -0.000000303 -0.000000263 21 6 -0.000000408 -0.000000463 -0.000000247 22 6 -0.000000538 -0.000000461 -0.000000144 23 6 -0.000000271 -0.000000275 -0.000000009 24 6 -0.000000052 -0.000000056 -0.000000134 25 6 0.000000067 -0.000000205 -0.000000164 26 6 0.000000289 0.000000196 0.000000076 27 6 0.000000482 0.000000451 0.000000176 28 6 0.000000464 0.000000632 0.000000375 29 6 0.000000517 0.000000531 0.000000138 30 6 0.000000384 0.000000309 0.000000043 31 6 0.000000133 0.000000194 0.000000003 32 1 -0.000000564 0.000000434 0.000000850 33 1 -0.000000279 0.000000320 0.000000570 34 1 0.000000059 0.000000019 0.000000024 35 1 0.000000134 -0.000000299 -0.000000290 36 1 -0.000000311 -0.000000754 -0.000000619 37 1 -0.000000506 -0.000000737 -0.000000354 38 1 -0.000000635 -0.000000621 -0.000000210 39 1 0.000000065 0.000000111 0.000000058 40 1 0.000000148 0.000000024 -0.000000049 41 1 0.000000447 0.000000521 0.000000278 42 1 0.000000635 0.000000653 0.000000257 43 1 0.000000338 0.000000225 0.000000010 44 1 -0.000000293 -0.000000154 0.000000185 45 1 -0.000000278 -0.000000127 0.000000059 46 1 0.000000579 0.000000041 -0.000000305 47 1 0.000000594 -0.000000178 -0.000000623 48 1 0.000000626 0.000000025 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001106 RMS 0.000000384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000074 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 154 DE= 8.19D-12 DEPred=-3.18D-11 R=-2.57D-01 Trust test=-2.57D-01 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.17392489D-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= 2.32132172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 -0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 -0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 -0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 -0.00000 0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 -0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 -0.00000 0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 -0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 0.00000 0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A57 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A58 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A59 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 -0.00000 0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 0.00000 0.00000 0.00000 0.00000 2.13567 A68 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A69 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A70 2.08900 -0.00000 0.00000 0.00000 0.00000 2.08900 A71 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A72 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 -0.00000 0.00000 0.00000 0.00000 2.12373 A78 2.07881 0.00000 0.00000 0.00000 0.00000 2.07881 A79 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A80 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A81 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A84 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 A85 3.14369 0.00000 0.00000 0.00000 0.00000 3.14369 D1 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D2 3.11414 -0.00000 0.00000 0.00000 0.00000 3.11414 D3 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11222 -0.00000 0.00000 -0.00000 -0.00000 -3.11223 D5 1.22001 0.00000 0.00000 0.00000 0.00000 1.22002 D6 -0.89178 0.00000 0.00000 0.00001 0.00001 -0.89177 D7 -2.98790 0.00000 0.00000 0.00001 0.00001 -2.98790 D8 0.00234 -0.00000 0.00000 -0.00001 -0.00001 0.00233 D9 3.11247 -0.00000 0.00000 -0.00001 -0.00001 3.11246 D10 -0.00368 0.00000 0.00000 0.00001 0.00001 -0.00367 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.150508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972944 7.928213 6.664839 2 9 0 -2.016160 10.804514 2.820270 3 9 0 2.344733 9.414232 -0.075979 4 8 0 1.087824 8.427466 4.442849 5 7 0 1.127866 11.183918 5.098871 6 7 0 2.113236 10.903750 5.981228 7 7 0 2.743706 12.571477 4.596192 8 7 0 -0.486053 7.382800 6.488525 9 7 0 3.760036 4.253313 12.002152 10 6 0 3.054931 11.759019 5.639449 11 6 0 1.526705 12.177244 4.283540 12 6 0 -0.105711 10.428690 5.104397 13 6 0 -0.056825 9.192874 4.166628 14 6 0 -1.345886 8.330522 4.365782 15 6 0 -1.351018 7.105469 3.440796 16 6 0 -1.469451 7.876121 5.796971 17 6 0 -2.189795 7.236971 8.030576 18 6 0 -0.870082 7.019979 7.764926 19 6 0 2.981399 4.724903 11.288179 20 6 0 0.124259 6.439272 8.684713 21 6 0 -0.111587 6.383530 10.062087 22 6 0 0.818876 5.820923 10.917631 23 6 0 2.013441 5.307989 10.404199 24 6 0 2.264001 5.367335 9.031246 25 6 0 1.324893 5.929124 8.183006 26 6 0 0.055932 9.654895 2.717218 27 6 0 1.166444 9.314377 1.949500 28 6 0 1.262914 9.758381 0.642232 29 6 0 0.289384 10.541635 0.048762 30 6 0 -0.823596 10.889374 0.803619 31 6 0 -0.916902 10.443660 2.108419 32 1 0 3.998575 11.804285 6.164302 33 1 0 0.904297 12.576081 3.495511 34 1 0 0.953504 8.014715 5.316066 35 1 0 -2.208348 8.957930 4.130499 36 1 0 -2.739658 7.013075 8.931720 37 1 0 -1.023509 6.799282 10.475487 38 1 0 0.630533 5.783515 11.984229 39 1 0 3.191731 4.971184 8.635010 40 1 0 1.514468 5.971072 7.117716 41 1 0 1.950167 8.707152 2.381133 42 1 0 0.405461 10.868381 -0.977350 43 1 0 -1.620075 11.499987 0.395491 44 1 0 -0.926497 11.086838 4.818671 45 1 0 -0.258425 10.105044 6.133489 46 1 0 -0.459438 6.501161 3.614694 47 1 0 -2.233426 6.489520 3.626990 48 1 0 -1.363289 7.411821 2.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895840 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655784 4.232946 4.793051 0.000000 5 N 5.465209 3.901393 5.602823 2.833725 0.000000 6 N 5.932147 5.201289 6.241955 3.090317 1.352036 7 N 7.649790 5.378883 5.653013 4.465231 2.188366 8 N 2.552095 5.244564 7.431876 2.784458 4.357106 9 N 9.344776 12.672397 13.210580 9.039211 10.130000 10 C 7.215385 5.880036 6.218402 4.049767 2.082438 11 C 6.631115 4.071540 5.225783 3.778734 1.345561 12 C 4.111981 3.001383 5.819802 2.422202 1.446413 13 C 4.042792 2.872117 4.880184 1.404410 2.497364 14 C 2.845142 2.993077 5.875741 2.436859 3.846913 15 C 3.701622 3.809252 5.599703 2.949532 5.052507 16 C 1.736779 4.211309 7.169751 2.945722 4.263206 17 C 1.719411 6.317024 9.540369 5.003183 5.931286 18 C 2.541085 6.331337 8.806093 4.104949 5.332733 19 C 8.190890 11.560396 12.310127 8.009565 9.135754 20 C 3.986165 7.617639 9.514758 4.782759 6.031348 21 C 4.702628 8.695770 10.862737 6.098532 7.015233 22 C 6.074934 9.921737 11.666172 6.984926 7.919291 23 C 6.761097 10.196345 11.260778 6.791583 7.966009 24 C 6.291549 9.298329 9.966215 5.639254 7.112456 25 C 4.977207 7.980664 9.022022 4.504074 6.096193 26 C 5.266805 2.371879 3.619182 2.355671 3.026421 27 C 6.425761 3.620458 2.345400 2.647562 3.662678 28 C 7.587082 4.073153 1.343353 4.030718 4.681029 29 C 7.825933 3.614677 2.347564 4.941176 5.159378 30 C 6.909563 2.344417 3.603893 4.791504 4.726959 31 C 5.596047 1.358424 4.058273 3.678795 3.697548 32 H 7.992281 6.954073 6.883941 4.778993 3.124255 33 H 6.832299 3.481877 4.982738 4.259358 2.135149 34 H 4.152550 4.778167 5.741804 0.975147 3.181418 35 H 2.840388 2.272336 6.215562 3.353162 4.125904 36 H 2.455738 7.228297 10.618627 6.066307 6.858892 37 H 4.426717 8.696527 11.380530 6.595561 7.263708 38 H 6.773529 10.779312 12.710987 8.004498 8.764693 39 H 7.115393 9.744797 9.815264 5.826364 7.440557 40 H 4.916540 7.368550 8.018350 3.656612 5.603478 41 H 6.572208 4.508162 2.587091 2.252230 3.767844 42 H 8.857836 4.504469 2.586076 5.983498 6.127144 43 H 7.341154 2.553453 4.504704 5.757969 5.456451 44 H 4.192039 2.293617 6.120143 3.357229 2.075655 45 H 3.519878 3.815273 6.768393 2.735857 2.038677 46 H 4.202092 4.644711 5.474525 2.605861 5.162415 47 H 3.441693 4.395131 6.574608 3.930899 5.958363 48 H 4.593705 3.481200 4.884396 3.352520 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405763 6.398019 0.000000 9 N 9.120954 11.183605 7.630403 0.000000 10 C 1.317228 1.358431 5.693049 9.864927 0.000000 11 C 2.201806 1.316914 5.647996 11.285098 2.085396 12 C 2.432743 3.601248 3.367182 10.032861 3.470694 13 C 3.305909 4.409361 2.975199 10.018140 4.293872 14 C 4.603987 5.896063 2.478615 10.050285 5.722239 15 C 5.734264 6.926684 3.180209 10.370848 6.775101 16 C 4.694266 6.421755 1.299494 8.886875 5.964206 17 C 6.013416 8.036876 2.302590 7.750879 7.326224 18 C 5.212048 7.342988 1.381418 6.859047 6.510137 19 C 8.191189 10.315421 6.490325 1.156906 9.021771 20 C 5.585376 7.821857 2.466975 5.385415 6.794276 21 C 6.483490 8.736098 3.729492 4.826090 7.647382 22 C 7.202678 9.446457 4.874349 3.504855 8.253493 23 C 7.133385 9.328692 5.087712 2.591600 8.087233 24 C 6.322755 8.473458 4.253273 3.507912 7.278976 25 C 5.496928 7.681089 2.874711 4.829508 6.591691 26 C 4.055354 4.388750 4.436093 11.362547 4.686232 27 C 4.435916 4.483463 5.202355 11.549758 4.812316 28 C 5.526283 5.073467 6.548391 12.868146 5.673276 29 C 6.217050 5.551854 7.214575 13.945320 6.355003 30 C 5.952547 5.471629 6.687911 13.800512 6.259753 31 C 4.938833 4.910873 5.360954 12.572991 5.474834 32 H 2.097375 2.149941 6.306072 9.547491 1.080732 33 H 3.230636 2.143582 6.153159 12.238736 3.144724 34 H 3.183385 4.948446 1.961200 8.168753 4.305855 35 H 5.087976 6.147961 3.317773 10.941570 6.150215 36 H 6.884282 8.930841 3.344343 7.699992 8.181705 37 H 6.847203 9.059595 4.065122 5.629829 8.038653 38 H 8.028152 10.253049 5.831572 3.483623 9.046579 39 H 6.587947 8.618424 4.893811 3.489406 7.420701 40 H 5.097199 7.171782 2.528031 5.643668 6.169168 41 H 4.220464 4.524290 4.955780 10.755293 4.599024 42 H 7.165162 6.279514 8.287543 14.949240 7.182963 43 H 6.744892 6.151144 7.440585 14.702873 7.030070 44 H 3.259607 3.965355 4.086845 10.966452 4.120349 45 H 2.507167 4.178440 2.754720 9.210429 3.736046 46 H 5.621559 6.933413 3.006144 9.654338 6.640444 47 H 6.627317 7.918422 3.469819 10.538765 7.732034 48 H 6.095220 6.952797 4.188049 11.338040 6.996792 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380489 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891894 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975744 2.527324 1.506669 2.481832 17 C 7.229035 4.805518 4.827546 3.916472 4.667646 18 C 6.667985 4.391126 4.281426 3.673976 4.351633 19 C 10.330464 8.961171 8.939242 8.924431 9.274608 20 C 7.366241 5.365352 5.294167 4.938757 5.488072 21 C 8.345223 6.398597 6.530838 6.145093 6.774871 22 C 9.214934 7.475297 7.596904 7.342412 7.890600 23 C 9.213363 7.668134 7.634502 7.542100 7.939742 24 C 8.334218 6.830300 6.609500 6.601388 6.880597 25 C 7.367874 5.636537 5.356538 5.241276 5.570713 26 C 3.313424 2.514659 1.525440 2.537089 3.000441 27 C 3.711272 3.579587 2.535115 3.621904 3.666177 28 C 4.379453 4.715227 3.805638 4.765443 4.658599 29 C 4.705265 5.072307 4.346935 5.118573 5.099417 30 C 4.392308 4.384550 3.843941 4.416957 4.642286 31 C 3.702389 3.103891 2.557425 3.121709 3.620388 32 H 3.128339 4.456548 5.220770 6.623063 7.623287 33 H 1.080486 2.867039 3.580536 4.883181 5.917519 34 H 4.326813 2.644620 1.931329 2.507982 3.107119 35 H 4.933358 2.744575 2.164613 1.092171 2.154604 36 H 8.153286 5.766498 5.886868 4.952379 5.664548 37 H 8.588730 6.547027 6.816558 6.306911 7.048964 38 H 10.049055 8.333774 8.556347 8.272498 8.869293 39 H 8.581078 7.288533 6.952857 7.078237 7.222991 40 H 6.822703 5.152551 4.643047 4.617550 4.797667 41 H 3.979951 3.821844 2.729824 3.865831 3.819175 42 H 5.535998 6.119009 5.429691 6.169036 6.063393 43 H 5.047556 5.061104 4.689136 5.087622 5.353323 44 H 2.737435 1.090178 2.183709 2.824583 4.234390 45 H 3.301971 1.089541 2.177438 2.730621 4.176339 46 H 6.050623 4.215426 2.777057 2.167137 1.091028 47 H 6.849807 4.714548 3.512396 2.173207 1.092111 48 H 5.885035 4.246417 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718352 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932868 3.762616 2.453798 2.418188 25 C 4.158403 3.753229 2.486497 3.719713 1.397670 26 C 3.869846 6.254712 5.768851 10.311379 6.779078 27 C 4.880528 7.249789 6.575020 10.562588 7.396991 28 C 6.130258 8.536178 7.923465 11.900642 8.774653 29 C 6.575741 8.987574 8.560702 12.938540 9.562233 30 C 5.867741 8.211909 7.964557 12.743809 9.100191 31 C 4.528022 6.853835 6.612100 11.496475 7.769607 32 H 6.742753 7.914497 7.011091 8.798091 7.081395 33 H 5.746392 7.658088 7.228180 11.255266 8.074447 34 H 2.474104 4.225374 3.211213 7.113463 3.810178 35 H 2.119766 4.262938 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821510 2.743973 2.723855 4.582882 2.157279 38 H 6.860838 5.069335 4.645773 2.670527 3.401931 39 H 6.182212 5.870260 4.631731 2.672863 3.401049 40 H 3.778538 4.019624 2.684244 4.593211 2.146479 41 H 4.904320 7.156600 6.307582 9.811076 6.943511 42 H 7.639394 10.053120 9.636628 13.957828 10.632570 43 H 6.506234 8.763128 8.656878 13.628132 9.867358 44 H 3.400084 5.170467 5.022245 9.879292 6.135979 45 H 2.558892 3.943979 3.543069 8.124851 4.482530 46 H 2.770013 4.799538 4.202646 8.595163 5.103884 47 H 2.686101 4.466783 4.388919 9.434092 5.580481 48 H 3.436651 5.700043 5.408252 10.257263 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042201 9.084503 9.045281 7.945168 6.735463 27 C 8.719937 9.630805 9.394174 8.181376 7.095185 28 C 10.100126 11.012928 10.754780 9.521504 8.457560 29 C 10.849760 11.861610 11.730239 10.552607 9.408159 30 C 10.321280 11.431542 11.461753 10.378826 9.147427 31 C 8.966272 10.098755 10.187345 9.154931 7.893497 32 H 7.840328 8.276790 8.007456 7.256889 6.763228 33 H 9.082930 10.036300 10.088872 9.190167 8.144418 34 H 5.130293 6.017340 5.859944 4.746430 3.564683 35 H 6.797623 8.066602 8.396719 7.543978 6.170921 36 H 2.929303 4.245967 5.259987 5.268299 4.272716 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285355 9.081957 8.713663 7.448281 6.462982 42 H 11.926877 12.928198 12.768838 11.570984 10.447666 43 H 11.040686 12.203102 12.317367 11.281478 10.017621 44 H 7.090741 8.244605 8.557830 7.787027 6.556639 45 H 5.413420 6.511704 6.812641 6.099633 4.913830 46 H 6.457842 7.445113 7.323672 6.167798 4.937665 47 H 6.776718 7.932025 8.084705 7.119842 5.808008 48 H 7.837833 8.941694 8.944271 7.835627 6.553112 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660980 5.655543 6.493291 7.263072 7.268240 33 H 3.139871 3.619058 4.026071 4.049342 3.616196 34 H 3.201536 3.615001 4.998082 5.879700 5.637723 35 H 2.758638 4.033984 4.985819 5.040571 4.088538 36 H 7.308527 8.324964 9.605879 10.026603 9.206683 37 H 8.337293 9.155002 10.520310 11.155514 10.503040 38 H 10.059584 10.651290 12.034964 12.853461 12.377008 39 H 8.172554 8.225641 9.514310 10.638477 10.605588 40 H 5.921339 6.165166 7.505923 8.506526 8.338108 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726120 3.969151 4.899078 4.952539 4.021221 45 H 3.460110 4.490119 5.708639 6.124917 5.416835 46 H 3.319203 3.651102 4.734079 5.440775 5.224094 47 H 4.011041 4.727886 5.640800 5.965561 5.414588 48 H 2.674019 3.196309 3.933214 4.245561 3.861647 31 32 33 34 35 31 C 0.000000 32 H 6.516395 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934855 4.911506 0.000000 35 H 2.822062 7.124884 4.814850 3.506070 0.000000 36 H 7.851675 8.718835 8.589401 5.264569 5.207348 37 H 9.126921 8.298054 9.263255 5.657340 6.806062 38 H 11.029195 9.025792 10.875303 7.038961 8.934049 39 H 9.456493 7.310722 9.459453 5.028731 8.083663 40 H 7.142035 6.411409 7.557699 2.781565 5.630643 41 H 3.363022 5.300998 4.159843 3.175947 4.518453 42 H 3.383933 8.049197 4.813685 6.931871 6.047474 43 H 2.131760 8.058598 4.140116 6.556103 4.556139 44 H 2.785540 5.155753 2.705624 3.635896 2.578560 45 H 4.092608 4.583712 3.796955 2.550770 3.021595 46 H 4.245166 7.382243 6.227249 2.679911 3.059485 47 H 4.435597 8.574527 6.849001 3.916086 2.519365 48 H 3.077755 7.890653 5.746825 3.777896 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318209 0.000000 38 H 4.710395 2.458443 0.000000 39 H 6.280027 4.949500 4.293819 0.000000 40 H 4.740672 4.289742 4.949693 2.472887 0.000000 41 H 8.232530 8.831834 10.124650 7.389852 5.487366 42 H 11.088049 12.237933 13.925123 11.616268 9.525944 43 H 9.708401 11.138171 13.116484 11.561506 9.251085 44 H 6.066323 7.098741 9.049575 8.302136 6.116778 45 H 4.852514 5.510569 7.327825 6.672159 4.604517 46 H 5.807945 6.890395 8.470665 6.393391 4.055671 47 H 5.354488 6.961449 8.862514 7.537768 5.147880 48 H 6.693424 8.112301 9.930211 8.103183 5.716259 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458665 5.951108 4.496250 0.000000 45 H 4.572982 7.182441 6.060081 1.771719 0.000000 46 H 3.492029 6.395899 6.057937 4.764046 4.401444 47 H 4.896173 6.880269 5.993627 4.925799 4.822363 48 H 3.557672 5.141868 4.557523 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208629549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000019 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2277 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2408 2204. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000134 -0.000000643 -0.000000577 2 9 0.000000094 -0.000000120 -0.000000080 3 9 0.000000697 0.000000834 0.000000387 4 8 0.000000179 0.000000114 0.000000184 5 7 -0.000000750 0.000000648 0.000001094 6 7 -0.000000153 -0.000000397 -0.000000457 7 7 -0.000000303 0.000000677 0.000000977 8 7 0.000000014 -0.000000239 -0.000000172 9 7 -0.000000412 -0.000000096 0.000000038 10 6 -0.000000711 0.000000758 0.000001228 11 6 -0.000000188 -0.000000615 0.000000026 12 6 -0.000000135 0.000000234 0.000000277 13 6 0.000000208 0.000000172 0.000000001 14 6 0.000000256 -0.000000042 -0.000000314 15 6 0.000000490 -0.000000041 -0.000000384 16 6 0.000000008 -0.000000306 -0.000000278 17 6 -0.000000192 -0.000000675 -0.000000526 18 6 -0.000000100 -0.000000360 -0.000000341 19 6 -0.000000235 -0.000000306 0.000000157 20 6 -0.000000177 -0.000000366 -0.000000290 21 6 -0.000000385 -0.000000538 -0.000000303 22 6 -0.000000449 -0.000000397 -0.000000193 23 6 -0.000000314 -0.000000220 -0.000000109 24 6 -0.000000178 -0.000000085 -0.000000105 25 6 -0.000000060 -0.000000128 -0.000000080 26 6 0.000000236 0.000000260 0.000000039 27 6 0.000000373 0.000000453 0.000000258 28 6 0.000000562 0.000000602 0.000000275 29 6 0.000000544 0.000000538 0.000000167 30 6 0.000000366 0.000000279 0.000000083 31 6 0.000000273 0.000000118 0.000000066 32 1 -0.000000578 0.000000507 0.000000908 33 1 -0.000000310 0.000000311 0.000000347 34 1 0.000000136 0.000000172 0.000000009 35 1 0.000000096 -0.000000197 -0.000000374 36 1 -0.000000316 -0.000000805 -0.000000620 37 1 -0.000000495 -0.000000643 -0.000000358 38 1 -0.000000570 -0.000000567 -0.000000201 39 1 0.000000033 0.000000059 0.000000082 40 1 0.000000099 -0.000000039 -0.000000060 41 1 0.000000420 0.000000562 0.000000255 42 1 0.000000638 0.000000648 0.000000232 43 1 0.000000318 0.000000232 -0.000000005 44 1 -0.000000298 -0.000000112 -0.000000000 45 1 -0.000000379 -0.000000205 0.000000020 46 1 0.000000573 0.000000083 -0.000000321 47 1 0.000000566 -0.000000182 -0.000000582 48 1 0.000000641 0.000000065 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001228 RMS 0.000000404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000095 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 155 DE= 1.50D-11 DEPred=-2.15D-11 R=-6.98D-01 Trust test=-6.98D-01 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.56977906D-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= 2.32132171D-03 Quartic linear search produced a step of -0.65417. 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 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 -0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 -0.00000 0.00000 -0.00000 2.64136 R38 2.04798 0.00000 -0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 0.00000 -0.00000 2.61647 R41 2.04808 0.00000 -0.00000 0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 -0.00000 0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.536590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972949 7.928194 6.664831 2 9 0 -2.016162 10.804514 2.820271 3 9 0 2.344729 9.414235 -0.075981 4 8 0 1.087822 8.427467 4.442848 5 7 0 1.127867 11.183912 5.098878 6 7 0 2.113227 10.903742 5.981245 7 7 0 2.743718 12.571464 4.596213 8 7 0 -0.486053 7.382801 6.488523 9 7 0 3.760045 4.253333 12.002153 10 6 0 3.054928 11.759010 5.639477 11 6 0 1.526721 12.177231 4.283545 12 6 0 -0.105713 10.428691 5.104395 13 6 0 -0.056827 9.192874 4.166627 14 6 0 -1.345888 8.330523 4.365779 15 6 0 -1.351022 7.105472 3.440790 16 6 0 -1.469453 7.876117 5.796967 17 6 0 -2.189798 7.236954 8.030568 18 6 0 -0.870082 7.019974 7.764922 19 6 0 2.981406 4.724918 11.288179 20 6 0 0.124261 6.439272 8.684710 21 6 0 -0.111577 6.383549 10.062086 22 6 0 0.818888 5.820947 10.917631 23 6 0 2.013445 5.307999 10.404198 24 6 0 2.263998 5.367325 9.031243 25 6 0 1.324888 5.929110 8.183001 26 6 0 0.055930 9.654896 2.717217 27 6 0 1.166441 9.314379 1.949498 28 6 0 1.262911 9.758383 0.642230 29 6 0 0.289380 10.541638 0.048761 30 6 0 -0.823599 10.889376 0.803619 31 6 0 -0.916904 10.443661 2.108419 32 1 0 3.998565 11.804275 6.164341 33 1 0 0.904323 12.576066 3.495507 34 1 0 0.953504 8.014719 5.316066 35 1 0 -2.208349 8.957932 4.130499 36 1 0 -2.739661 7.013049 8.931710 37 1 0 -1.023494 6.799315 10.475485 38 1 0 0.630552 5.783555 11.984230 39 1 0 3.191722 4.971163 8.635006 40 1 0 1.514456 5.971044 7.117709 41 1 0 1.950165 8.707153 2.381130 42 1 0 0.405457 10.868383 -0.977350 43 1 0 -1.620078 11.499989 0.395491 44 1 0 -0.926494 11.086843 4.818662 45 1 0 -0.258437 10.105046 6.133486 46 1 0 -0.459441 6.501165 3.614684 47 1 0 -2.233429 6.489522 3.626984 48 1 0 -1.363296 7.411827 2.393479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895845 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655785 4.232946 4.793052 0.000000 5 N 5.465218 3.901399 5.602828 2.833720 0.000000 6 N 5.932146 5.201294 6.241972 3.090316 1.352036 7 N 7.649799 5.378898 5.653025 4.465224 2.188366 8 N 2.552095 5.244562 7.431875 2.784455 4.357097 9 N 9.344775 12.672392 13.210578 9.039207 10.129981 10 C 7.215386 5.880046 6.218425 4.049766 2.082438 11 C 6.631129 4.071553 5.225778 3.778723 1.345561 12 C 4.111993 3.001380 5.819802 2.422203 1.446413 13 C 4.042797 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993075 5.875741 2.436859 3.846912 15 C 3.701616 3.809248 5.599700 2.949534 5.052506 16 C 1.736779 4.211309 7.169750 2.945722 4.263204 17 C 1.719412 6.317027 9.540369 5.003183 5.931289 18 C 2.541085 6.331336 8.806092 4.104948 5.332727 19 C 8.190889 11.560391 12.310125 8.009562 9.135735 20 C 3.986164 7.617637 9.514756 4.782756 6.031337 21 C 4.702628 8.695761 10.862730 6.098523 7.015208 22 C 6.074934 9.921728 11.666165 6.984918 7.919265 23 C 6.761096 10.196341 11.260776 6.791579 7.965992 24 C 6.291547 9.298331 9.966219 5.639257 7.112452 25 C 4.977206 7.980668 9.022026 4.504079 6.096194 26 C 5.266808 2.371879 3.619181 2.355671 3.026425 27 C 6.425763 3.620458 2.345400 2.647563 3.662682 28 C 7.587083 4.073153 1.343353 4.030719 4.681034 29 C 7.825935 3.614677 2.347564 4.941177 5.159385 30 C 6.909566 2.344417 3.603893 4.791504 4.726967 31 C 5.596051 1.358424 4.058273 3.678794 3.697554 32 H 7.992277 6.954083 6.883973 4.778995 3.124255 33 H 6.832318 3.481893 4.982718 4.259343 2.135149 34 H 4.152552 4.778166 5.741805 0.975147 3.181408 35 H 2.840389 2.272334 6.215562 3.353163 4.125904 36 H 2.455739 7.228302 10.618626 6.066307 6.858898 37 H 4.426718 8.696512 11.380518 6.595547 7.263674 38 H 6.773530 10.779299 12.710977 8.004487 8.764660 39 H 7.115391 9.744803 9.815273 5.826372 7.440561 40 H 4.916537 7.368560 8.018360 3.656626 5.603493 41 H 6.572208 4.508162 2.587091 2.252231 3.767846 42 H 8.857837 4.504470 2.586076 5.983498 6.127151 43 H 7.341158 2.553453 4.504704 5.757969 5.456459 44 H 4.192062 2.293611 6.120135 3.357229 2.075655 45 H 3.519885 3.815265 6.768396 2.735862 2.038677 46 H 4.202086 4.644705 5.474519 2.605862 5.162412 47 H 3.441682 4.395128 6.574605 3.930900 5.958362 48 H 4.593699 3.481194 4.884395 3.352524 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405747 6.398006 0.000000 9 N 9.120926 11.183567 7.630403 0.000000 10 C 1.317228 1.358431 5.693033 9.864888 0.000000 11 C 2.201806 1.316914 5.647986 11.285071 2.085397 12 C 2.432742 3.601248 3.367181 10.032856 3.470694 13 C 3.305910 4.409361 2.975197 10.018136 4.293874 14 C 4.603983 5.896063 2.478615 10.050286 5.722238 15 C 5.734264 6.926685 3.180214 10.370856 6.775104 16 C 4.694258 6.421752 1.299494 8.886875 5.964200 17 C 6.013409 8.036876 2.302590 7.750878 7.326217 18 C 5.212033 7.342977 1.381418 6.859046 6.510121 19 C 8.191162 10.315386 6.490325 1.156906 9.021734 20 C 5.585355 7.821837 2.466975 5.385415 6.794252 21 C 6.483452 8.736061 3.729489 4.826090 7.647339 22 C 7.202640 9.446416 4.874347 3.504855 8.253446 23 C 7.133359 9.328661 5.087712 2.591600 8.087200 24 C 6.322747 8.473443 4.253275 3.507912 7.278961 25 C 5.496924 7.681080 2.874714 4.829508 6.591683 26 C 4.055362 4.388758 4.436092 11.362543 4.686244 27 C 4.435929 4.483471 5.202353 11.549755 4.812333 28 C 5.526298 5.073480 6.548389 12.868143 5.673298 29 C 6.217065 5.551872 7.214573 13.945317 6.355026 30 C 5.952559 5.471648 6.687909 13.800508 6.259773 31 C 4.938841 4.910888 5.360952 12.572987 5.474849 32 H 2.097375 2.149941 6.306054 9.547443 1.080732 33 H 3.230636 2.143583 6.153153 12.238712 3.144724 34 H 3.183374 4.948432 1.961198 8.168749 4.305843 35 H 5.087972 6.147965 3.317773 10.941569 6.150215 36 H 6.884276 8.930843 3.344343 7.699990 8.181699 37 H 6.847155 9.059550 4.065116 5.629830 8.038599 38 H 8.028105 10.252999 5.831569 3.483623 9.046522 39 H 6.587950 8.618418 4.893814 3.489406 7.420698 40 H 5.097214 7.171790 2.528037 5.643668 6.169179 41 H 4.220476 4.524292 4.955779 10.755290 4.599038 42 H 7.165178 6.279535 8.287541 14.949236 7.182988 43 H 6.744903 6.151166 7.440583 14.702869 7.030090 44 H 3.259606 3.965355 4.086851 10.966452 4.120348 45 H 2.507166 4.178440 2.754719 9.210429 3.736045 46 H 5.621558 6.933409 3.006151 9.654349 6.640445 47 H 6.627314 7.918423 3.469823 10.538773 7.732034 48 H 6.095223 6.952802 4.188053 11.338048 6.996799 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380485 1.552109 0.000000 14 C 4.801647 2.546742 1.563646 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975748 2.527325 1.506669 2.481832 17 C 7.229041 4.805526 4.827549 3.916472 4.667644 18 C 6.667979 4.391129 4.281425 3.673976 4.351635 19 C 10.330439 8.961167 8.939239 8.924432 9.274615 20 C 7.366228 5.365352 5.294166 4.938758 5.488076 21 C 8.345196 6.398586 6.530830 6.145090 6.774877 22 C 9.214905 7.475286 7.596896 7.342410 7.890606 23 C 9.213341 7.668131 7.634500 7.542100 7.939748 24 C 8.334209 6.830306 6.609504 6.601391 6.880602 25 C 7.367870 5.636547 5.356543 5.241279 5.570717 26 C 3.313425 2.514658 1.525440 2.537088 3.000439 27 C 3.711267 3.579587 2.535116 3.621904 3.666175 28 C 4.379452 4.715227 3.805638 4.765442 4.658596 29 C 4.705271 5.072306 4.346934 5.118572 5.099412 30 C 4.392318 4.384548 3.843940 4.416956 4.642281 31 C 3.702397 3.103890 2.557425 3.121708 3.620383 32 H 3.128339 4.456548 5.220774 6.623063 7.623290 33 H 1.080487 2.867039 3.580530 4.883182 5.917514 34 H 4.326798 2.644618 1.931329 2.507984 3.107126 35 H 4.933362 2.744573 2.164613 1.092171 2.154604 36 H 8.153296 5.766509 5.886871 4.952380 5.664545 37 H 8.588696 6.547007 6.816544 6.306905 7.048968 38 H 10.049018 8.333757 8.556335 8.272494 8.869300 39 H 8.581076 7.288546 6.952865 7.078242 7.222996 40 H 6.822712 5.152572 4.643061 4.617557 4.797669 41 H 3.979941 3.821845 2.729825 3.865831 3.819175 42 H 5.536004 6.119008 5.429691 6.169034 6.063389 43 H 5.047570 5.061102 4.689136 5.087620 5.353318 44 H 2.737437 1.090178 2.183709 2.824587 4.234391 45 H 3.301972 1.089541 2.177439 2.730617 4.176338 46 H 6.050615 4.215427 2.777056 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173208 1.092111 48 H 5.885034 4.246416 2.832498 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793822 24 C 5.540147 4.932865 3.762616 2.453798 2.418187 25 C 4.158405 3.753226 2.486497 3.719713 1.397670 26 C 3.869846 6.254714 5.768850 10.311376 6.779076 27 C 4.880528 7.249790 6.575019 10.562585 7.396990 28 C 6.130257 8.536179 7.923464 11.900640 8.774651 29 C 6.575740 8.987575 8.560701 12.938537 9.562231 30 C 5.867740 8.211911 7.964557 12.743806 9.100189 31 C 4.528022 6.853837 6.612099 11.496471 7.769605 32 H 6.742745 7.914484 7.011071 8.798046 7.081366 33 H 5.746395 7.658099 7.228179 11.255244 8.074439 34 H 2.474105 4.225374 3.211211 7.113460 3.810175 35 H 2.119766 4.262939 4.330781 9.802262 5.703118 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821506 2.743978 2.723854 4.582883 2.157278 38 H 6.860835 5.069338 4.645773 2.670527 3.401931 39 H 6.182214 5.870257 4.631731 2.672863 3.401049 40 H 3.778542 4.019619 2.684243 4.593211 2.146479 41 H 4.904320 7.156601 6.307581 9.811074 6.943510 42 H 7.639393 10.053120 9.636627 13.957825 10.632568 43 H 6.506234 8.763130 8.656878 13.628128 9.867356 44 H 3.400095 5.170486 5.022256 9.879293 6.135986 45 H 2.558892 3.943987 3.543073 8.124852 4.482533 46 H 2.770014 4.799537 4.202649 8.595174 5.103891 47 H 2.686100 4.466778 4.388920 9.434100 5.580485 48 H 3.436651 5.700041 5.408254 10.257271 6.537452 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042193 9.084495 9.045278 7.945171 6.735468 27 C 8.719930 9.630798 9.394171 8.181380 7.095189 28 C 10.100119 11.012921 10.754778 9.521507 8.457565 29 C 10.849752 11.861603 11.730236 10.552611 9.408163 30 C 10.321272 11.431534 11.461750 10.378829 9.147432 31 C 8.966263 10.098747 10.187342 9.154934 7.893501 32 H 7.840277 8.276733 8.007415 7.256870 6.763216 33 H 9.082911 10.036277 10.088854 9.190159 8.144415 34 H 5.130284 6.017332 5.859940 4.746433 3.564689 35 H 6.797619 8.066598 8.396718 7.543980 6.170924 36 H 2.929308 4.245970 5.259985 5.268294 4.272710 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285348 9.081950 8.713660 7.448284 6.462987 42 H 11.926869 12.928191 12.768835 11.570988 10.447670 43 H 11.040678 12.203093 12.317364 11.281481 10.017625 44 H 7.090737 8.244601 8.557833 7.787038 6.556654 45 H 5.413409 6.511695 6.812643 6.099645 4.913845 46 H 6.457851 7.445123 7.323682 6.167806 4.937671 47 H 6.776726 7.932034 8.084712 7.119845 5.808009 48 H 7.837837 8.941700 8.944278 7.835634 6.553118 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660995 5.655565 6.493319 7.263100 7.268263 33 H 3.139863 3.619041 4.026055 4.049335 3.616199 34 H 3.201537 3.615002 4.998084 5.879701 5.637723 35 H 2.758639 4.033985 4.985819 5.040571 4.088537 36 H 7.308530 8.324965 9.605880 10.026605 9.206686 37 H 8.337280 9.154989 10.520297 11.155501 10.503026 38 H 10.059573 10.651279 12.034954 12.853450 12.376996 39 H 8.172562 8.225649 9.514318 10.638485 10.605596 40 H 5.921351 6.165178 7.505934 8.506537 8.338119 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726115 3.969145 4.899070 4.952530 4.021212 45 H 3.460109 4.490122 5.708640 6.124916 5.416831 46 H 3.319198 3.651097 4.734073 5.440768 5.224088 47 H 4.011039 4.727885 5.640798 5.965558 5.414584 48 H 2.674017 3.196309 3.933212 4.245556 3.861641 31 32 33 34 35 31 C 0.000000 32 H 6.516412 0.000000 33 H 3.128584 4.158446 0.000000 34 H 4.437025 4.934845 4.911491 0.000000 35 H 2.822061 7.124884 4.814856 3.506072 0.000000 36 H 7.851678 8.718823 8.589417 5.264570 5.207350 37 H 9.126907 8.297992 9.263230 5.657326 6.806054 38 H 11.029183 9.025724 10.875274 7.038949 8.934043 39 H 9.456500 7.310717 9.459450 5.028739 8.083668 40 H 7.142046 6.411419 7.557707 2.781581 5.630649 41 H 3.363022 5.301018 4.159821 3.175949 4.518454 42 H 3.383933 8.049228 4.813679 6.931872 6.047474 43 H 2.131760 8.058621 4.140126 6.556103 4.556138 44 H 2.785533 5.155751 2.705627 3.635897 2.578562 45 H 4.092604 4.583710 3.796957 2.550773 3.021587 46 H 4.245160 7.382245 6.227237 2.679919 3.059485 47 H 4.435594 8.574528 6.849000 3.916091 2.519366 48 H 3.077749 7.890662 5.746819 3.777904 2.474226 36 37 38 39 40 36 H 0.000000 37 H 2.318222 0.000000 38 H 4.710401 2.458444 0.000000 39 H 6.280020 4.949500 4.293819 0.000000 40 H 4.740663 4.289742 4.949694 2.472887 0.000000 41 H 8.232531 8.831822 10.124640 7.389861 5.487378 42 H 11.088050 12.237919 13.925111 11.616276 9.525954 43 H 9.708405 11.138157 13.116471 11.561513 9.251095 44 H 6.066345 7.098730 9.049565 8.302152 6.116801 45 H 4.852523 5.510547 7.327810 6.672178 4.604544 46 H 5.807943 6.890403 8.470677 6.393398 4.055674 47 H 5.354481 6.961457 8.862525 7.537769 5.147876 48 H 6.693420 8.112304 9.930217 8.103190 5.716264 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458660 5.951099 4.496241 0.000000 45 H 4.572986 7.182439 6.060075 1.771719 0.000000 46 H 3.492026 6.395891 6.057930 4.764047 4.401446 47 H 4.896172 6.880265 5.993623 4.925803 4.822360 48 H 3.557674 5.141863 4.557516 4.424709 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209911351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= 0.000017 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000023 -0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 488. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2792 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 115. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1334 711. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000099 -0.000000518 -0.000000518 2 9 0.000000065 -0.000000077 -0.000000174 3 9 0.000000738 0.000000836 0.000000378 4 8 0.000000235 0.000000221 0.000000073 5 7 -0.000000470 0.000000312 0.000000384 6 7 -0.000000262 0.000000064 0.000000524 7 7 -0.000000431 0.000000436 0.000000832 8 7 -0.000000043 -0.000000311 -0.000000312 9 7 -0.000000384 -0.000000198 0.000000097 10 6 -0.000000536 0.000000433 0.000000674 11 6 -0.000000324 0.000000201 0.000000496 12 6 -0.000000198 -0.000000055 0.000000091 13 6 0.000000043 0.000000114 0.000000060 14 6 0.000000190 -0.000000149 -0.000000278 15 6 0.000000463 -0.000000026 -0.000000380 16 6 0.000000030 -0.000000308 -0.000000332 17 6 -0.000000191 -0.000000550 -0.000000536 18 6 -0.000000128 -0.000000418 -0.000000279 19 6 -0.000000400 -0.000000119 -0.000000044 20 6 -0.000000199 -0.000000321 -0.000000277 21 6 -0.000000389 -0.000000578 -0.000000245 22 6 -0.000000422 -0.000000507 -0.000000216 23 6 -0.000000273 -0.000000278 -0.000000038 24 6 -0.000000120 -0.000000053 -0.000000000 25 6 0.000000075 -0.000000109 -0.000000091 26 6 0.000000287 0.000000219 0.000000086 27 6 0.000000462 0.000000455 0.000000188 28 6 0.000000507 0.000000631 0.000000312 29 6 0.000000521 0.000000526 0.000000174 30 6 0.000000388 0.000000278 0.000000050 31 6 0.000000204 0.000000183 -0.000000005 32 1 -0.000000590 0.000000450 0.000000869 33 1 -0.000000296 0.000000316 0.000000495 34 1 0.000000085 0.000000091 0.000000029 35 1 0.000000125 -0.000000254 -0.000000333 36 1 -0.000000315 -0.000000762 -0.000000606 37 1 -0.000000522 -0.000000711 -0.000000354 38 1 -0.000000622 -0.000000622 -0.000000234 39 1 0.000000037 0.000000113 0.000000073 40 1 0.000000135 0.000000019 -0.000000063 41 1 0.000000445 0.000000546 0.000000280 42 1 0.000000636 0.000000645 0.000000255 43 1 0.000000326 0.000000216 0.000000005 44 1 -0.000000279 -0.000000147 0.000000099 45 1 -0.000000328 -0.000000154 0.000000090 46 1 0.000000588 0.000000055 -0.000000309 47 1 0.000000593 -0.000000172 -0.000000604 48 1 0.000000640 0.000000035 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000869 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000042 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 156 DE= -4.59D-11 DEPred=-3.54D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-4.80604669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 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-0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00027 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.640933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972933 7.928249 6.664854 2 9 0 -2.016161 10.804503 2.820264 3 9 0 2.344742 9.414230 -0.075974 4 8 0 1.087831 8.427475 4.442856 5 7 0 1.127861 11.183936 5.098858 6 7 0 2.113243 10.903773 5.981202 7 7 0 2.743682 12.571513 4.596167 8 7 0 -0.486051 7.382799 6.488531 9 7 0 3.760017 4.253256 12.002144 10 6 0 3.054925 11.759057 5.639421 11 6 0 1.526684 12.177264 4.283522 12 6 0 -0.105709 10.428697 5.104395 13 6 0 -0.056820 9.192878 4.166632 14 6 0 -1.345879 8.330524 4.365788 15 6 0 -1.351005 7.105465 3.440809 16 6 0 -1.469445 7.876131 5.796979 17 6 0 -2.189787 7.237001 8.030590 18 6 0 -0.870078 7.019989 7.764936 19 6 0 2.981384 4.724860 11.288174 20 6 0 0.124259 6.439270 8.684719 21 6 0 -0.111593 6.383511 10.062092 22 6 0 0.818866 5.820891 10.917632 23 6 0 2.013431 5.307960 10.404198 24 6 0 2.263997 5.367323 9.031247 25 6 0 1.324893 5.929125 8.183010 26 6 0 0.055937 9.654894 2.717220 27 6 0 1.166451 9.314378 1.949504 28 6 0 1.262920 9.758376 0.642234 29 6 0 0.289386 10.541622 0.048760 30 6 0 -0.823596 10.889359 0.803614 31 6 0 -0.916901 10.443651 2.108416 32 1 0 3.998572 11.804332 6.164266 33 1 0 0.904265 12.576095 3.495499 34 1 0 0.953511 8.014722 5.316071 35 1 0 -2.208342 8.957927 4.130500 36 1 0 -2.739650 7.013118 8.931738 37 1 0 -1.023516 6.799259 10.475494 38 1 0 0.630519 5.783469 11.984228 39 1 0 3.191727 4.971175 8.635009 40 1 0 1.514472 5.971085 7.117722 41 1 0 1.950177 8.707159 2.381141 42 1 0 0.405463 10.868363 -0.977354 43 1 0 -1.620078 11.499966 0.395482 44 1 0 -0.926503 11.086838 4.818671 45 1 0 -0.258415 10.105055 6.133490 46 1 0 -0.459425 6.501160 3.614714 47 1 0 -2.233413 6.489515 3.627004 48 1 0 -1.363273 7.411810 2.393495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895827 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655782 4.232947 4.793051 0.000000 5 N 5.465194 3.901388 5.602815 2.833728 0.000000 6 N 5.932142 5.201285 6.241932 3.090313 1.352036 7 N 7.649775 5.378872 5.653007 4.465243 2.188366 8 N 2.552095 5.244567 7.431879 2.784464 4.357125 9 N 9.344776 12.672410 13.210586 9.039220 10.130050 10 C 7.215377 5.880028 6.218384 4.049773 2.082438 11 C 6.631096 4.071529 5.225780 3.778743 1.345561 12 C 4.111964 3.001385 5.819800 2.422202 1.446413 13 C 4.042786 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993075 5.875742 2.436859 3.846913 15 C 3.701634 3.809251 5.599706 2.949530 5.052507 16 C 1.736778 4.211306 7.169752 2.945724 4.263208 17 C 1.719411 6.317018 9.540370 5.003183 5.931284 18 C 2.541085 6.331337 8.806096 4.104953 5.332746 19 C 8.190890 11.560408 12.310132 8.009574 9.135800 20 C 3.986165 7.617644 9.514761 4.782764 6.031374 21 C 4.702628 8.695782 10.862744 6.098542 7.015270 22 C 6.074934 9.921751 11.666180 6.984937 7.919335 23 C 6.761097 10.196355 11.260783 6.791591 7.966051 24 C 6.291549 9.298333 9.966215 5.639258 7.112487 25 C 4.977208 7.980664 9.022021 4.504076 6.096217 26 C 5.266799 2.371879 3.619182 2.355671 3.026415 27 C 6.425759 3.620458 2.345400 2.647562 3.662672 28 C 7.587079 4.073153 1.343353 4.030717 4.681021 29 C 7.825928 3.614677 2.347564 4.941176 5.159370 30 C 6.909556 2.344417 3.603893 4.791504 4.726952 31 C 5.596039 1.358424 4.058273 3.678794 3.697542 32 H 7.992277 6.954065 6.883918 4.778999 3.124255 33 H 6.832273 3.481863 4.982748 4.259370 2.135149 34 H 4.152548 4.778167 5.741802 0.975147 3.181430 35 H 2.840386 2.272332 6.215561 3.353163 4.125903 36 H 2.455738 7.228288 10.618627 6.066306 6.858887 37 H 4.426717 8.696544 11.380541 6.595574 7.263748 38 H 6.773528 10.779329 12.710998 8.004511 8.764743 39 H 7.115394 9.744798 9.815261 5.826366 7.440585 40 H 4.916542 7.368544 8.018344 3.656607 5.603489 41 H 6.572208 4.508162 2.587091 2.252229 3.767839 42 H 8.857831 4.504469 2.586076 5.983497 6.127136 43 H 7.341145 2.553452 4.504704 5.757969 5.456444 44 H 4.192010 2.293621 6.120147 3.357229 2.075655 45 H 3.519863 3.815280 6.768390 2.735853 2.038678 46 H 4.202102 4.644711 5.474532 2.605861 5.162417 47 H 3.441712 4.395128 6.574610 3.930898 5.958364 48 H 4.593716 3.481201 4.884397 3.352516 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405788 6.398044 0.000000 9 N 9.121018 11.183685 7.630403 0.000000 10 C 1.317228 1.358431 5.693077 9.865011 0.000000 11 C 2.201806 1.316914 5.648014 11.285158 2.085396 12 C 2.432743 3.601248 3.367193 10.032888 3.470694 13 C 3.305904 4.409364 2.975205 10.018151 4.293872 14 C 4.603988 5.896064 2.478614 10.050284 5.722242 15 C 5.734262 6.926687 3.180200 10.370829 6.775103 16 C 4.694274 6.421760 1.299494 8.886875 5.964215 17 C 6.013425 8.036877 2.302590 7.750880 7.326232 18 C 5.212071 7.343008 1.381418 6.859047 6.510163 19 C 8.191250 10.315494 6.490325 1.156906 9.021848 20 C 5.585414 7.821895 2.466975 5.385415 6.794320 21 C 6.483542 8.736149 3.729495 4.826090 7.647441 22 C 7.202738 9.446519 4.874351 3.504855 8.253562 23 C 7.133441 9.328756 5.087712 2.591600 8.087303 24 C 6.322798 8.473511 4.253271 3.507912 7.279033 25 C 5.496961 7.681128 2.874708 4.829508 6.591734 26 C 4.055341 4.388745 4.436097 11.362557 4.686223 27 C 4.435897 4.483460 5.202358 11.549766 4.812304 28 C 5.526262 5.073459 6.548394 12.868154 5.673260 29 C 6.217032 5.551841 7.214577 13.945329 6.354986 30 C 5.952533 5.471615 6.687913 13.800523 6.259738 31 C 4.938822 4.910863 5.360957 12.573003 5.474823 32 H 2.097375 2.149941 6.306103 9.547590 1.080732 33 H 3.230636 2.143583 6.153173 12.238789 3.144724 34 H 3.183393 4.948466 1.961205 8.168762 4.305872 35 H 5.087977 6.147958 3.317775 10.941573 6.150215 36 H 6.884289 8.930837 3.344343 7.699993 8.181710 37 H 6.847258 9.059646 4.065127 5.629829 8.038711 38 H 8.028219 10.253118 5.831575 3.483623 9.046655 39 H 6.587984 8.618476 4.893807 3.489406 7.420755 40 H 5.097216 7.171809 2.528024 5.643668 6.169196 41 H 4.220444 4.524292 4.955784 10.755300 4.599014 42 H 7.165143 6.279500 8.287545 14.949248 7.182944 43 H 6.744880 6.151128 7.440587 14.702884 7.030055 44 H 3.259609 3.965353 4.086849 10.966475 4.120349 45 H 2.507171 4.178440 2.754732 9.210453 3.736047 46 H 5.621556 6.933421 3.006131 9.654312 6.640450 47 H 6.627318 7.918425 3.469808 10.538739 7.732037 48 H 6.095212 6.952796 4.188041 11.338020 6.996789 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380489 1.552108 0.000000 14 C 4.801646 2.546742 1.563647 0.000000 15 C 5.891893 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975742 2.527324 1.506669 2.481832 17 C 7.229030 4.805509 4.827544 3.916471 4.667649 18 C 6.667998 4.391130 4.281428 3.673975 4.351628 19 C 10.330519 8.961196 8.939253 8.924430 9.274590 20 C 7.366269 5.365365 5.294173 4.938757 5.488061 21 C 8.345262 6.398619 6.530850 6.145096 6.774861 22 C 9.214983 7.475322 7.596916 7.342414 7.890586 23 C 9.213411 7.668156 7.634512 7.542099 7.939726 24 C 8.334256 6.830314 6.609505 6.601384 6.880579 25 C 7.367902 5.636545 5.356539 5.241271 5.570698 26 C 3.313420 2.514659 1.525440 2.537089 3.000443 27 C 3.711270 3.579586 2.535115 3.621905 3.666180 28 C 4.379448 4.715227 3.805638 4.765443 4.658601 29 C 4.705257 5.072308 4.346934 5.118572 5.099418 30 C 4.392297 4.384551 3.843941 4.416956 4.642286 31 C 3.702379 3.103893 2.557425 3.121708 3.620388 32 H 3.128339 4.456548 5.220770 6.623068 7.623289 33 H 1.080487 2.867039 3.580539 4.883178 5.917519 34 H 4.326828 2.644623 1.931329 2.507980 3.107113 35 H 4.933352 2.744577 2.164614 1.092171 2.154604 36 H 8.153277 5.766488 5.886864 4.952379 5.664553 37 H 8.588771 6.547053 6.816573 6.306917 7.048958 38 H 10.049110 8.333803 8.556362 8.272501 8.869280 39 H 8.581115 7.288544 6.952858 7.078230 7.222972 40 H 6.822719 5.152550 4.643042 4.617542 4.797651 41 H 3.979953 3.821842 2.729824 3.865833 3.819179 42 H 5.535989 6.119009 5.429691 6.169035 6.063394 43 H 5.047544 5.061106 4.689136 5.087620 5.353322 44 H 2.737433 1.090178 2.183709 2.824579 4.234387 45 H 3.301971 1.089541 2.177438 2.730624 4.176341 46 H 6.050627 4.215426 2.777058 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173207 1.092111 48 H 5.885032 4.246417 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718354 3.028917 2.501466 3.717648 1.398531 22 C 5.973397 4.403678 3.772249 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540144 4.932870 3.762616 2.453797 2.418188 25 C 4.158401 3.753232 2.486498 3.719712 1.397670 26 C 3.869846 6.254709 5.768853 10.311389 6.779082 27 C 4.880529 7.249789 6.575022 10.562595 7.396995 28 C 6.130258 8.536178 7.923467 11.900649 8.774656 29 C 6.575740 8.987571 8.560703 12.938548 9.562236 30 C 5.867739 8.211905 7.964558 12.743819 9.100195 31 C 4.528020 6.853831 6.612100 11.496485 7.769611 32 H 6.742764 7.914510 7.011122 8.798183 7.081446 33 H 5.746388 7.658076 7.228188 11.255314 8.074468 34 H 2.474105 4.225374 3.211216 7.113472 3.810184 35 H 2.119766 4.262938 4.330783 9.802266 5.703120 36 H 3.490691 1.079139 2.203809 6.596904 2.931261 37 H 4.821515 2.743969 2.723856 4.582881 2.157279 38 H 6.860841 5.069333 4.645773 2.670527 3.401931 39 H 6.182209 5.870263 4.631731 2.672863 3.401049 40 H 3.778534 4.019628 2.684244 4.593211 2.146479 41 H 4.904322 7.156602 6.307585 9.811082 6.943515 42 H 7.639393 10.053117 9.636629 13.957836 10.632573 43 H 6.506231 8.763122 8.656878 13.628142 9.867361 44 H 3.400075 5.170450 5.022242 9.879312 6.135985 45 H 2.558893 3.943972 3.543075 8.124873 4.482543 46 H 2.770012 4.799540 4.202638 8.595138 5.103869 47 H 2.686102 4.466790 4.388914 9.434068 5.580468 48 H 3.436651 5.700046 5.408247 10.257245 6.537438 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042211 9.084515 9.045289 7.945171 6.735464 27 C 8.719946 9.630815 9.394180 8.181378 7.095185 28 C 10.100135 11.012937 10.754786 9.521504 8.457559 29 C 10.849769 11.861621 11.730246 10.552608 9.408158 30 C 10.321290 11.431553 11.461761 10.378827 9.147427 31 C 8.966283 10.098767 10.187354 9.154934 7.893496 32 H 7.840396 8.276871 8.007538 7.256957 6.763279 33 H 9.082963 10.036341 10.088913 9.190200 8.144440 34 H 5.130303 6.017351 5.859951 4.746433 3.564685 35 H 6.797629 8.066607 8.396721 7.543976 6.170918 36 H 2.929299 4.245965 5.259989 5.268304 4.272721 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285363 9.081965 8.713668 7.448282 6.462983 42 H 11.926886 12.928208 12.768844 11.570985 10.447665 43 H 11.040697 12.203114 12.317375 11.281480 10.017620 44 H 7.090756 8.244625 8.557847 7.787036 6.556642 45 H 5.413443 6.511729 6.812661 6.099645 4.913836 46 H 6.457826 7.445093 7.323650 6.167775 4.937646 47 H 6.776704 7.932006 8.084684 7.119821 5.807992 48 H 7.837824 8.941682 8.944254 7.835609 6.553097 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660970 5.655528 6.493270 7.263051 7.268223 33 H 3.139872 3.619066 4.026077 4.049342 3.616190 34 H 3.201536 3.615000 4.998081 5.879699 5.637722 35 H 2.758637 4.033984 4.985817 5.040569 4.088535 36 H 7.308524 8.324963 9.605878 10.026600 9.206677 37 H 8.337307 9.155014 10.520322 11.155527 10.503055 38 H 10.059599 10.651302 12.034976 12.853475 12.377023 39 H 8.172554 8.225639 9.514307 10.638475 10.605587 40 H 5.921333 6.165160 7.505917 8.506519 8.338101 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726124 3.969154 4.899083 4.952545 4.021227 45 H 3.460110 4.490117 5.708637 6.124918 5.416838 46 H 3.319206 3.651108 4.734085 5.440779 5.224097 47 H 4.011041 4.727888 5.640802 5.965561 5.414586 48 H 2.674019 3.196310 3.933215 4.245561 3.861647 31 32 33 34 35 31 C 0.000000 32 H 6.516383 0.000000 33 H 3.128572 4.158445 0.000000 34 H 4.437025 4.934873 4.911520 0.000000 35 H 2.822059 7.124886 4.814840 3.506070 0.000000 36 H 7.851669 8.718846 8.589385 5.264570 5.207347 37 H 9.126936 8.298121 9.263288 5.657352 6.806072 38 H 11.029210 9.025881 10.875350 7.038973 8.934057 39 H 9.456492 7.310787 9.459485 5.028732 8.083659 40 H 7.142028 6.411443 7.557712 2.781560 5.630636 41 H 3.363022 5.300984 4.159855 3.175946 4.518453 42 H 3.383933 8.049174 4.813685 6.931870 6.047471 43 H 2.131760 8.058581 4.140105 6.556103 4.556136 44 H 2.785546 5.155753 2.705621 3.635898 2.578556 45 H 4.092612 4.583713 3.796954 2.550770 3.021603 46 H 4.245168 7.382248 6.227255 2.679902 3.059485 47 H 4.435595 8.574533 6.848998 3.916080 2.519364 48 H 3.077755 7.890649 5.746823 3.777888 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318197 0.000000 38 H 4.710390 2.458442 0.000000 39 H 6.280033 4.949500 4.293819 0.000000 40 H 4.740679 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831845 10.124661 7.389851 5.487362 42 H 11.088045 12.237946 13.925136 11.616265 9.525937 43 H 9.708394 11.138186 13.116500 11.561505 9.251077 44 H 6.066302 7.098760 9.049599 8.302143 6.116773 45 H 4.852504 5.510596 7.327854 6.672166 4.604513 46 H 5.807949 6.890383 8.470646 6.393366 4.055652 47 H 5.354497 6.961438 8.862494 7.537746 5.147865 48 H 6.693429 8.112297 9.930200 8.103162 5.716242 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458667 5.951115 4.496257 0.000000 45 H 4.572977 7.182442 6.060085 1.771719 0.000000 46 H 3.492036 6.395903 6.057939 4.764044 4.401442 47 H 4.896177 6.880268 5.993624 4.925795 4.822366 48 H 3.557673 5.141868 4.557523 4.424712 4.739392 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308886 0.0724173 0.0653930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5202971218 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000061 0.000007 -0.000000 Rot= 1.000000 -0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2426 611. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3103 760. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000775 -0.000000652 2 9 0.000000110 -0.000000071 -0.000000037 3 9 0.000000671 0.000000824 0.000000397 4 8 0.000000112 0.000000054 0.000000269 5 7 -0.000000111 -0.000000203 0.000000442 6 7 -0.000000796 0.000000646 0.000000477 7 7 -0.000000127 0.000000352 0.000000653 8 7 0.000000006 0.000000013 -0.000000136 9 7 -0.000000414 0.000000035 0.000000023 10 6 -0.000000427 0.000000229 0.000000784 11 6 -0.000000718 0.000000308 0.000000764 12 6 -0.000000035 0.000000043 0.000000109 13 6 -0.000000022 0.000000092 -0.000000058 14 6 0.000000307 0.000000075 -0.000000292 15 6 0.000000511 -0.000000092 -0.000000370 16 6 0.000000227 -0.000000403 -0.000000265 17 6 -0.000000195 -0.000000755 -0.000000469 18 6 -0.000000080 -0.000000380 -0.000000471 19 6 -0.000000029 -0.000000569 0.000000365 20 6 -0.000000201 -0.000000404 -0.000000203 21 6 -0.000000412 -0.000000479 -0.000000394 22 6 -0.000000586 -0.000000292 -0.000000133 23 6 -0.000000335 -0.000000143 -0.000000144 24 6 -0.000000108 -0.000000106 -0.000000248 25 6 -0.000000242 -0.000000122 -0.000000130 26 6 0.000000215 0.000000223 0.000000027 27 6 0.000000364 0.000000433 0.000000234 28 6 0.000000558 0.000000605 0.000000218 29 6 0.000000593 0.000000535 0.000000192 30 6 0.000000365 0.000000319 0.000000090 31 6 0.000000236 0.000000118 0.000000025 32 1 -0.000000552 0.000000475 0.000000896 33 1 -0.000000277 0.000000312 0.000000383 34 1 0.000000134 0.000000162 0.000000016 35 1 0.000000124 -0.000000181 -0.000000376 36 1 -0.000000307 -0.000000812 -0.000000633 37 1 -0.000000464 -0.000000638 -0.000000387 38 1 -0.000000528 -0.000000547 -0.000000164 39 1 0.000000059 0.000000039 0.000000095 40 1 0.000000083 -0.000000060 -0.000000065 41 1 0.000000412 0.000000527 0.000000232 42 1 0.000000640 0.000000659 0.000000236 43 1 0.000000347 0.000000252 0.000000002 44 1 -0.000000272 -0.000000068 -0.000000031 45 1 -0.000000345 -0.000000203 0.000000005 46 1 0.000000556 0.000000085 -0.000000329 47 1 0.000000541 -0.000000200 -0.000000580 48 1 0.000000629 0.000000088 -0.000000366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000896 RMS 0.000000382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000542 RMS 0.000000119 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 157 DE= 1.82D-12 DEPred=-2.64D-11 R=-6.89D-02 Trust test=-6.89D-02 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.35161219D-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: 0.29140 0.70860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 0.00000 2.48920 R11 2.56706 0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 0.00000 -0.00000 0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 0.00000 2.06379 R28 2.06220 0.00000 -0.00000 0.00000 -0.00000 2.06220 R29 2.57676 0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 R37 2.64136 0.00000 -0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 -0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04808 0.00000 -0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 0.00000 -0.00000 2.61156 R51 2.04736 0.00000 -0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.86977 0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 -0.00000 0.00000 1.90964 A4 2.10699 -0.00000 -0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 0.00000 1.78750 A8 1.96173 0.00000 -0.00000 0.00000 -0.00000 1.96173 A9 2.00845 -0.00000 -0.00000 0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 -0.00000 0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 -0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 -0.00000 -0.00000 0.00000 -0.00000 1.85277 A18 1.92415 -0.00000 -0.00000 -0.00000 -0.00000 1.92415 A19 1.91619 0.00000 0.00000 -0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 -0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 -0.00000 0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 0.00000 -0.00000 0.00000 0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 0.00000 -0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 0.00000 -0.00000 0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 0.00000 1.93363 A29 1.88257 0.00000 -0.00000 0.00000 -0.00000 1.88257 A30 1.90861 0.00000 -0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 0.00000 -0.00000 1.93297 A36 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 -0.00000 0.00000 1.89405 A38 1.88901 0.00000 -0.00000 0.00000 -0.00000 1.88901 A39 1.98293 0.00000 -0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 0.00000 -0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 -0.00000 0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 -0.00000 0.00000 2.11136 A44 2.24314 0.00000 -0.00000 0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 -0.00000 0.00000 1.99026 A46 2.08586 -0.00000 0.00000 -0.00000 0.00000 2.08586 A47 2.20697 0.00000 -0.00000 0.00000 -0.00000 2.20697 A48 2.11367 0.00000 -0.00000 0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 -0.00000 0.00000 2.07584 A51 2.10808 0.00000 -0.00000 0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 -0.00000 0.00000 -0.00000 2.09684 A53 2.07811 -0.00000 0.00000 -0.00000 0.00000 2.07811 A54 2.09074 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.864690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972946 7.928207 6.664836 2 9 0 -2.016161 10.804513 2.820271 3 9 0 2.344732 9.414235 -0.075980 4 8 0 1.087823 8.427467 4.442850 5 7 0 1.127866 11.183916 5.098873 6 7 0 2.113232 10.903747 5.981233 7 7 0 2.743711 12.571472 4.596199 8 7 0 -0.486053 7.382800 6.488525 9 7 0 3.760040 4.253319 12.002152 10 6 0 3.054929 11.759017 5.639460 11 6 0 1.526712 12.177238 4.283539 12 6 0 -0.105712 10.428691 5.104396 13 6 0 -0.056826 9.192875 4.166628 14 6 0 -1.345887 8.330523 4.365781 15 6 0 -1.351018 7.105470 3.440794 16 6 0 -1.469452 7.876120 5.796970 17 6 0 -2.189796 7.236965 8.030573 18 6 0 -0.870082 7.019977 7.764925 19 6 0 2.981401 4.724908 11.288179 20 6 0 0.124260 6.439272 8.684712 21 6 0 -0.111584 6.383537 10.062087 22 6 0 0.818881 5.820931 10.917631 23 6 0 2.013442 5.307992 10.404199 24 6 0 2.264000 5.367330 9.031245 25 6 0 1.324890 5.929118 8.183004 26 6 0 0.055932 9.654895 2.717218 27 6 0 1.166443 9.314378 1.949499 28 6 0 1.262913 9.758382 0.642231 29 6 0 0.289381 10.541636 0.048762 30 6 0 -0.823598 10.889374 0.803620 31 6 0 -0.916903 10.443660 2.108419 32 1 0 3.998570 11.804284 6.164319 33 1 0 0.904309 12.576072 3.495506 34 1 0 0.953505 8.014718 5.316067 35 1 0 -2.208348 8.957931 4.130499 36 1 0 -2.739659 7.013066 8.931717 37 1 0 -1.023503 6.799294 10.475487 38 1 0 0.630540 5.783530 11.984229 39 1 0 3.191727 4.971175 8.635008 40 1 0 1.514463 5.971061 7.117713 41 1 0 1.950167 8.707154 2.381132 42 1 0 0.405459 10.868382 -0.977350 43 1 0 -1.620078 11.499986 0.395491 44 1 0 -0.926496 11.086840 4.818666 45 1 0 -0.258430 10.105046 6.133488 46 1 0 -0.459439 6.501162 3.614692 47 1 0 -2.233427 6.489521 3.626987 48 1 0 -1.363289 7.411823 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895841 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655785 4.232946 4.793052 0.000000 5 N 5.465212 3.901395 5.602824 2.833722 0.000000 6 N 5.932146 5.201291 6.241960 3.090315 1.352036 7 N 7.649793 5.378890 5.653016 4.465228 2.188366 8 N 2.552095 5.244562 7.431876 2.784457 4.357104 9 N 9.344776 12.672394 13.210579 9.039209 10.129994 10 C 7.215385 5.880040 6.218411 4.049767 2.082438 11 C 6.631121 4.071545 5.225777 3.778727 1.345561 12 C 4.111986 3.001381 5.819801 2.422203 1.446413 13 C 4.042794 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993075 5.875741 2.436859 3.846912 15 C 3.701620 3.809249 5.599702 2.949532 5.052506 16 C 1.736779 4.211308 7.169751 2.945722 4.263205 17 C 1.719412 6.317024 9.540369 5.003183 5.931288 18 C 2.541085 6.331336 8.806093 4.104949 5.332731 19 C 8.190890 11.560393 12.310127 8.009564 9.135748 20 C 3.986164 7.617637 9.514758 4.782758 6.031345 21 C 4.702628 8.695766 10.862735 6.098529 7.015224 22 C 6.074934 9.921733 11.666170 6.984923 7.919282 23 C 6.761096 10.196343 11.260778 6.791582 7.966004 24 C 6.291548 9.298329 9.966217 5.639255 7.112456 25 C 4.977207 7.980665 9.022024 4.504076 6.096195 26 C 5.266806 2.371879 3.619181 2.355671 3.026422 27 C 6.425762 3.620458 2.345400 2.647563 3.662679 28 C 7.587082 4.073153 1.343353 4.030719 4.681030 29 C 7.825933 3.614677 2.347564 4.941177 5.159380 30 C 6.909563 2.344417 3.603893 4.791504 4.726962 31 C 5.596048 1.358424 4.058273 3.678794 3.697550 32 H 7.992278 6.954077 6.883955 4.778995 3.124255 33 H 6.832307 3.481884 4.982724 4.259350 2.135149 34 H 4.152551 4.778166 5.741805 0.975147 3.181414 35 H 2.840389 2.272333 6.215562 3.353163 4.125904 36 H 2.455739 7.228298 10.618627 6.066307 6.858895 37 H 4.426717 8.696521 11.380526 6.595556 7.263696 38 H 6.773529 10.779306 12.710984 8.004494 8.764682 39 H 7.115392 9.744799 9.815268 5.826367 7.440560 40 H 4.916539 7.368553 8.018355 3.656617 5.603484 41 H 6.572208 4.508162 2.587091 2.252230 3.767844 42 H 8.857836 4.504470 2.586076 5.983498 6.127146 43 H 7.341154 2.553453 4.504704 5.757969 5.456454 44 H 4.192048 2.293614 6.120138 3.357229 2.075655 45 H 3.519880 3.815269 6.768394 2.735859 2.038678 46 H 4.202089 4.644708 5.474525 2.605862 5.162414 47 H 3.441690 4.395128 6.574606 3.930899 5.958363 48 H 4.593704 3.481197 4.884395 3.352520 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405757 6.398015 0.000000 9 N 9.120944 11.183592 7.630403 0.000000 10 C 1.317228 1.358431 5.693044 9.864914 0.000000 11 C 2.201806 1.316914 5.647992 11.285088 2.085397 12 C 2.432742 3.601248 3.367183 10.032860 3.470694 13 C 3.305908 4.409361 2.975199 10.018139 4.293873 14 C 4.603984 5.896063 2.478615 10.050285 5.722239 15 C 5.734263 6.926684 3.180210 10.370850 6.775102 16 C 4.694263 6.421754 1.299494 8.886875 5.964204 17 C 6.013413 8.036876 2.302590 7.750879 7.326222 18 C 5.212042 7.342984 1.381418 6.859047 6.510132 19 C 8.191180 10.315409 6.490325 1.156906 9.021758 20 C 5.585369 7.821850 2.466975 5.385415 6.794268 21 C 6.483477 8.736085 3.729491 4.826090 7.647367 22 C 7.202665 9.446442 4.874348 3.504855 8.253476 23 C 7.133376 9.328682 5.087712 2.591600 8.087222 24 C 6.322753 8.473453 4.253273 3.507912 7.278972 25 C 5.496927 7.681086 2.874712 4.829508 6.591690 26 C 4.055356 4.388753 4.436093 11.362545 4.686237 27 C 4.435920 4.483465 5.202354 11.549757 4.812323 28 C 5.526287 5.073471 6.548391 12.868145 5.673285 29 C 6.217055 5.551861 7.214575 13.945319 6.355012 30 C 5.952551 5.471637 6.687910 13.800510 6.259761 31 C 4.938835 4.910879 5.360953 12.572989 5.474840 32 H 2.097375 2.149941 6.306066 9.547474 1.080732 33 H 3.230636 2.143583 6.153157 12.238727 3.144724 34 H 3.183379 4.948440 1.961200 8.168751 4.305850 35 H 5.087974 6.147963 3.317774 10.941570 6.150215 36 H 6.884279 8.930842 3.344343 7.699991 8.181703 37 H 6.847186 9.059579 4.065120 5.629830 8.038633 38 H 8.028136 10.253031 5.831571 3.483623 9.046558 39 H 6.587949 8.618423 4.893812 3.489406 7.420702 40 H 5.097205 7.171786 2.528033 5.643668 6.169174 41 H 4.220467 4.524289 4.955780 10.755292 4.599030 42 H 7.165167 6.279522 8.287542 14.949238 7.182973 43 H 6.744896 6.151153 7.440584 14.702871 7.030078 44 H 3.259607 3.965355 4.086849 10.966453 4.120349 45 H 2.507167 4.178440 2.754721 9.210431 3.736045 46 H 5.621557 6.933411 3.006145 9.654340 6.640445 47 H 6.627315 7.918422 3.469821 10.538768 7.732034 48 H 6.095219 6.952798 4.188049 11.338041 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801646 2.546742 1.563647 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975746 2.527324 1.506669 2.481832 17 C 7.229038 4.805521 4.827548 3.916472 4.667645 18 C 6.667984 4.391128 4.281426 3.673976 4.351633 19 C 10.330456 8.961171 8.939241 8.924431 9.274610 20 C 7.366237 5.365353 5.294167 4.938757 5.488072 21 C 8.345214 6.398594 6.530835 6.145092 6.774873 22 C 9.214924 7.475294 7.596901 7.342411 7.890601 23 C 9.213356 7.668134 7.634501 7.542100 7.939743 24 C 8.334215 6.830304 6.609502 6.601389 6.880597 25 C 7.367873 5.636542 5.356540 5.241277 5.570713 26 C 3.313422 2.514658 1.525440 2.537089 3.000440 27 C 3.711266 3.579587 2.535115 3.621904 3.666176 28 C 4.379449 4.715227 3.805638 4.765442 4.658598 29 C 4.705265 5.072306 4.346934 5.118572 5.099415 30 C 4.392310 4.384549 3.843940 4.416956 4.642283 31 C 3.702391 3.103890 2.557425 3.121708 3.620385 32 H 3.128339 4.456548 5.220772 6.623063 7.623288 33 H 1.080487 2.867040 3.580532 4.883180 5.917515 34 H 4.326806 2.644619 1.931329 2.507983 3.107122 35 H 4.933359 2.744575 2.164613 1.092171 2.154604 36 H 8.153290 5.766503 5.886869 4.952379 5.664547 37 H 8.588719 6.547021 6.816553 6.306909 7.048965 38 H 10.049043 8.333769 8.556342 8.272496 8.869295 39 H 8.581078 7.288539 6.952860 7.078238 7.222992 40 H 6.822706 5.152560 4.643052 4.617552 4.797666 41 H 3.979943 3.821844 2.729825 3.865832 3.819175 42 H 5.535997 6.119008 5.429691 6.169035 6.063391 43 H 5.047561 5.061103 4.689136 5.087620 5.353320 44 H 2.737436 1.090178 2.183709 2.824585 4.234390 45 H 3.301972 1.089541 2.177438 2.730619 4.176339 46 H 6.050618 4.215427 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173207 1.092111 48 H 5.885032 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718351 3.028920 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753228 2.486497 3.719713 1.397670 26 C 3.869846 6.254712 5.768851 10.311378 6.779077 27 C 4.880528 7.249789 6.575020 10.562587 7.396991 28 C 6.130257 8.536178 7.923465 11.900641 8.774652 29 C 6.575740 8.987574 8.560701 12.938539 9.562232 30 C 5.867740 8.211909 7.964557 12.743808 9.100190 31 C 4.528021 6.853835 6.612099 11.496473 7.769606 32 H 6.742750 7.914492 7.011084 8.798076 7.081385 33 H 5.746393 7.658093 7.228181 11.255259 8.074445 34 H 2.474105 4.225374 3.211212 7.113462 3.810177 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596902 2.931260 37 H 4.821509 2.743975 2.723855 4.582882 2.157278 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182213 5.870259 4.631731 2.672863 3.401049 40 H 3.778539 4.019622 2.684243 4.593211 2.146479 41 H 4.904320 7.156601 6.307582 9.811076 6.943511 42 H 7.639393 10.053119 9.636627 13.957827 10.632569 43 H 6.506233 8.763127 8.656877 13.628130 9.867356 44 H 3.400089 5.170475 5.022250 9.879294 6.135983 45 H 2.558893 3.943982 3.543072 8.124853 4.482533 46 H 2.770012 4.799536 4.202645 8.595165 5.103885 47 H 2.686101 4.466782 4.388920 9.434095 5.580483 48 H 3.436651 5.700042 5.408252 10.257264 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042198 9.084500 9.045280 7.945169 6.735465 27 C 8.719935 9.630803 9.394173 8.181378 7.095187 28 C 10.100124 11.012925 10.754779 9.521505 8.457562 29 C 10.849757 11.861608 11.730238 10.552609 9.408161 30 C 10.321276 11.431539 11.461751 10.378827 9.147429 31 C 8.966268 10.098751 10.187344 9.154932 7.893498 32 H 7.840309 8.276769 8.007442 7.256884 6.763225 33 H 9.082925 10.036293 10.088866 9.190165 8.144417 34 H 5.130290 6.017337 5.859942 4.746431 3.564685 35 H 6.797622 8.066600 8.396718 7.543979 6.170922 36 H 2.929305 4.245968 5.259986 5.268297 4.272713 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285353 9.081955 8.713662 7.448283 6.462985 42 H 11.926874 12.928196 12.768837 11.570986 10.447668 43 H 11.040683 12.203098 12.317365 11.281479 10.017622 44 H 7.090741 8.244605 8.557833 7.787033 6.556646 45 H 5.413417 6.511702 6.812643 6.099640 4.913837 46 H 6.457843 7.445115 7.323674 6.167798 4.937665 47 H 6.776722 7.932029 8.084708 7.119842 5.808008 48 H 7.837833 8.941695 8.944272 7.835628 6.553113 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660987 5.655553 6.493303 7.263084 7.268250 33 H 3.139865 3.619046 4.026059 4.049334 3.616195 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758638 4.033984 4.985818 5.040570 4.088536 36 H 7.308528 8.324965 9.605879 10.026603 9.206683 37 H 8.337288 9.154997 10.520305 11.155509 10.503034 38 H 10.059580 10.651286 12.034960 12.853457 12.377003 39 H 8.172557 8.225644 9.514313 10.638480 10.605591 40 H 5.921344 6.165171 7.505928 8.506530 8.338112 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969148 4.899073 4.952534 4.021216 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319201 3.651102 4.734078 5.440773 5.224092 47 H 4.011039 4.727885 5.640799 5.965559 5.414585 48 H 2.674017 3.196308 3.933212 4.245558 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516402 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934851 4.911498 0.000000 35 H 2.822061 7.124884 4.814852 3.506071 0.000000 36 H 7.851675 8.718829 8.589408 5.264570 5.207349 37 H 9.126916 8.298030 9.263248 5.657334 6.806059 38 H 11.029190 9.025766 10.875294 7.038956 8.934047 39 H 9.456495 7.310723 9.459452 5.028734 8.083665 40 H 7.142038 6.411415 7.557701 2.781571 5.630645 41 H 3.363022 5.301006 4.159829 3.175948 4.518453 42 H 3.383933 8.049211 4.813678 6.931872 6.047473 43 H 2.131760 8.058608 4.140118 6.556103 4.556138 44 H 2.785536 5.155752 2.705626 3.635897 2.578561 45 H 4.092606 4.583711 3.796957 2.550772 3.021592 46 H 4.245164 7.382245 6.227242 2.679914 3.059485 47 H 4.435594 8.574528 6.848998 3.916089 2.519365 48 H 3.077752 7.890656 5.746819 3.777899 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318214 0.000000 38 H 4.710397 2.458443 0.000000 39 H 6.280024 4.949500 4.293819 0.000000 40 H 4.740669 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831830 10.124647 7.389856 5.487372 42 H 11.088049 12.237928 13.925118 11.616271 9.525948 43 H 9.708401 11.138165 13.116479 11.561508 9.251088 44 H 6.066332 7.098738 9.049573 8.302144 6.116788 45 H 4.852517 5.510562 7.327821 6.672168 4.604529 46 H 5.807943 6.890396 8.470668 6.393391 4.055670 47 H 5.354487 6.961452 8.862518 7.537768 5.147878 48 H 6.693423 8.112302 9.930213 8.103183 5.716259 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458662 5.951103 4.496245 0.000000 45 H 4.572984 7.182440 6.060078 1.771719 0.000000 46 H 3.492030 6.395897 6.057935 4.764046 4.401445 47 H 4.896173 6.880266 5.993624 4.925800 4.822362 48 H 3.557672 5.141865 4.557520 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210017074 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000045 -0.000006 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 385. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 385. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2716 2646. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000067 -0.000000574 -0.000000543 2 9 0.000000049 -0.000000072 -0.000000133 3 9 0.000000708 0.000000836 0.000000394 4 8 0.000000200 0.000000208 0.000000094 5 7 -0.000000422 0.000000391 0.000000243 6 7 -0.000000197 -0.000000003 0.000000649 7 7 -0.000000748 0.000000406 0.000000750 8 7 0.000000005 -0.000000242 -0.000000322 9 7 -0.000000408 -0.000000168 0.000000073 10 6 -0.000000469 0.000000419 0.000000736 11 6 -0.000000168 0.000000364 0.000000420 12 6 -0.000000328 -0.000000118 0.000000105 13 6 0.000000075 0.000000055 0.000000035 14 6 0.000000214 -0.000000135 -0.000000258 15 6 0.000000502 -0.000000039 -0.000000391 16 6 -0.000000000 -0.000000269 -0.000000347 17 6 -0.000000241 -0.000000580 -0.000000505 18 6 -0.000000145 -0.000000419 -0.000000281 19 6 -0.000000276 -0.000000208 0.000000073 20 6 -0.000000186 -0.000000343 -0.000000234 21 6 -0.000000394 -0.000000530 -0.000000255 22 6 -0.000000501 -0.000000468 -0.000000201 23 6 -0.000000294 -0.000000255 -0.000000061 24 6 -0.000000074 -0.000000058 -0.000000048 25 6 -0.000000016 -0.000000117 -0.000000125 26 6 0.000000250 0.000000242 0.000000086 27 6 0.000000444 0.000000462 0.000000195 28 6 0.000000538 0.000000629 0.000000251 29 6 0.000000521 0.000000523 0.000000197 30 6 0.000000375 0.000000288 0.000000063 31 6 0.000000249 0.000000172 -0.000000048 32 1 -0.000000570 0.000000445 0.000000893 33 1 -0.000000235 0.000000238 0.000000587 34 1 0.000000105 0.000000104 0.000000042 35 1 0.000000133 -0.000000244 -0.000000329 36 1 -0.000000306 -0.000000780 -0.000000618 37 1 -0.000000513 -0.000000714 -0.000000374 38 1 -0.000000606 -0.000000628 -0.000000219 39 1 0.000000055 0.000000100 0.000000077 40 1 0.000000133 0.000000022 -0.000000079 41 1 0.000000446 0.000000538 0.000000276 42 1 0.000000636 0.000000641 0.000000255 43 1 0.000000339 0.000000211 0.000000003 44 1 -0.000000260 -0.000000114 0.000000072 45 1 -0.000000324 -0.000000152 0.000000093 46 1 0.000000570 0.000000070 -0.000000325 47 1 0.000000572 -0.000000184 -0.000000590 48 1 0.000000628 0.000000050 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000893 RMS 0.000000371 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 0.000000041 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 158 DE= -3.18D-11 DEPred=-7.86D-11 R= 4.05D-01 Trust test= 4.05D-01 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.70084838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.81716 0.18284 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 -0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 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D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 -0.00000 0.00000 0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 -0.00000 0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.770278D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972945 7.928211 6.664838 2 9 0 -2.016160 10.804514 2.820271 3 9 0 2.344731 9.414230 -0.075980 4 8 0 1.087824 8.427467 4.442850 5 7 0 1.127867 11.183919 5.098870 6 7 0 2.113237 10.903749 5.981227 7 7 0 2.743708 12.571478 4.596193 8 7 0 -0.486053 7.382801 6.488526 9 7 0 3.760037 4.253313 12.002152 10 6 0 3.054931 11.759022 5.639452 11 6 0 1.526709 12.177241 4.283536 12 6 0 -0.105710 10.428691 5.104397 13 6 0 -0.056825 9.192875 4.166629 14 6 0 -1.345886 8.330524 4.365782 15 6 0 -1.351018 7.105470 3.440796 16 6 0 -1.469451 7.876122 5.796971 17 6 0 -2.189796 7.236968 8.030575 18 6 0 -0.870082 7.019978 7.764926 19 6 0 2.981399 4.724903 11.288179 20 6 0 0.124259 6.439272 8.684713 21 6 0 -0.111588 6.383527 10.062087 22 6 0 0.818875 5.820921 10.917631 23 6 0 2.013440 5.307988 10.404199 24 6 0 2.264002 5.367336 9.031246 25 6 0 1.324893 5.929125 8.183006 26 6 0 0.055933 9.654895 2.717218 27 6 0 1.166443 9.314377 1.949499 28 6 0 1.262912 9.758379 0.642231 29 6 0 0.289381 10.541633 0.048762 30 6 0 -0.823597 10.889373 0.803620 31 6 0 -0.916902 10.443660 2.108419 32 1 0 3.998573 11.804290 6.164308 33 1 0 0.904303 12.576076 3.495506 34 1 0 0.953506 8.014718 5.316067 35 1 0 -2.208347 8.957932 4.130500 36 1 0 -2.739660 7.013071 8.931718 37 1 0 -1.023511 6.799279 10.475487 38 1 0 0.630532 5.783512 11.984228 39 1 0 3.191732 4.971187 8.635010 40 1 0 1.514469 5.971074 7.117716 41 1 0 1.950167 8.707152 2.381132 42 1 0 0.405458 10.868378 -0.977351 43 1 0 -1.620077 11.499985 0.395491 44 1 0 -0.926496 11.086840 4.818669 45 1 0 -0.258425 10.105046 6.133489 46 1 0 -0.459439 6.501163 3.614694 47 1 0 -2.233427 6.489522 3.626990 48 1 0 -1.363289 7.411822 2.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895840 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655785 4.232946 4.793052 0.000000 5 N 5.465213 3.901393 5.602824 2.833724 0.000000 6 N 5.932150 5.201289 6.241956 3.090315 1.352036 7 N 7.649793 5.378884 5.653017 4.465231 2.188366 8 N 2.552095 5.244563 7.431876 2.784458 4.357107 9 N 9.344776 12.672396 13.210580 9.039210 10.130001 10 C 7.215388 5.880037 6.218409 4.049769 2.082438 11 C 6.631119 4.071540 5.225780 3.778731 1.345561 12 C 4.111985 3.001381 5.819802 2.422203 1.446413 13 C 4.042794 2.872117 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875740 2.436859 3.846912 15 C 3.701620 3.809251 5.599701 2.949532 5.052507 16 C 1.736779 4.211308 7.169750 2.945723 4.263206 17 C 1.719411 6.317024 9.540369 5.003184 5.931290 18 C 2.541085 6.331336 8.806093 4.104950 5.332735 19 C 8.190890 11.560395 12.310128 8.009565 9.135754 20 C 3.986165 7.617638 9.514758 4.782759 6.031350 21 C 4.702628 8.695770 10.862737 6.098533 7.015235 22 C 6.074934 9.921737 11.666173 6.984927 7.919293 23 C 6.761097 10.196344 11.260779 6.791583 7.966010 24 C 6.291549 9.298328 9.966215 5.639253 7.112455 25 C 4.977207 7.980663 9.022022 4.504074 6.096193 26 C 5.266805 2.371879 3.619182 2.355671 3.026421 27 C 6.425761 3.620458 2.345400 2.647563 3.662679 28 C 7.587081 4.073153 1.343353 4.030718 4.681030 29 C 7.825932 3.614677 2.347564 4.941176 5.159379 30 C 6.909563 2.344417 3.603893 4.791504 4.726960 31 C 5.596047 1.358424 4.058273 3.678795 3.697548 32 H 7.992283 6.954074 6.883951 4.778996 3.124255 33 H 6.832303 3.481878 4.982732 4.259354 2.135149 34 H 4.152552 4.778166 5.741804 0.975147 3.181417 35 H 2.840388 2.272334 6.215561 3.353163 4.125904 36 H 2.455738 7.228297 10.618626 6.066308 6.858897 37 H 4.426717 8.696527 11.380531 6.595562 7.263711 38 H 6.773529 10.779311 12.710988 8.004499 8.764696 39 H 7.115393 9.744795 9.815264 5.826363 7.440556 40 H 4.916540 7.368549 8.018349 3.656610 5.603476 41 H 6.572208 4.508162 2.587091 2.252230 3.767845 42 H 8.857835 4.504470 2.586076 5.983498 6.127145 43 H 7.341153 2.553453 4.504704 5.757969 5.456452 44 H 4.192044 2.293614 6.120142 3.357229 2.075655 45 H 3.519881 3.815271 6.768394 2.735858 2.038678 46 H 4.202089 4.644709 5.474524 2.605862 5.162415 47 H 3.441690 4.395129 6.574605 3.930899 5.958363 48 H 4.593704 3.481199 4.884393 3.352520 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405762 6.398019 0.000000 9 N 9.120953 11.183605 7.630403 0.000000 10 C 1.317228 1.358431 5.693050 9.864927 0.000000 11 C 2.201806 1.316914 5.647995 11.285097 2.085397 12 C 2.432743 3.601248 3.367184 10.032862 3.470694 13 C 3.305908 4.409361 2.975199 10.018140 4.293873 14 C 4.603985 5.896063 2.478615 10.050285 5.722240 15 C 5.734263 6.926685 3.180209 10.370848 6.775103 16 C 4.694266 6.421756 1.299494 8.886875 5.964207 17 C 6.013419 8.036879 2.302590 7.750880 7.326227 18 C 5.212049 7.342990 1.381418 6.859047 6.510139 19 C 8.191190 10.315421 6.490325 1.156906 9.021771 20 C 5.585377 7.821858 2.466975 5.385415 6.794277 21 C 6.483492 8.736100 3.729492 4.826090 7.647384 22 C 7.202680 9.446458 4.874349 3.504856 8.253494 23 C 7.133385 9.328693 5.087712 2.591600 8.087234 24 C 6.322754 8.473457 4.253273 3.507912 7.278976 25 C 5.496927 7.681088 2.874711 4.829508 6.591692 26 C 4.055353 4.388751 4.436093 11.362547 4.686235 27 C 4.435916 4.483466 5.202355 11.549758 4.812321 28 C 5.526283 5.073470 6.548391 12.868146 5.673282 29 C 6.217051 5.551858 7.214575 13.945320 6.355008 30 C 5.952548 5.471632 6.687910 13.800512 6.259757 31 C 4.938833 4.910875 5.360954 12.572991 5.474836 32 H 2.097375 2.149941 6.306073 9.547490 1.080732 33 H 3.230636 2.143582 6.153159 12.238735 3.144724 34 H 3.183381 4.948445 1.961201 8.168752 4.305854 35 H 5.087974 6.147961 3.317773 10.941570 6.150215 36 H 6.884285 8.930845 3.344343 7.699992 8.181709 37 H 6.847207 9.059598 4.065122 5.629829 8.038655 38 H 8.028155 10.253051 5.831572 3.483624 9.046580 39 H 6.587945 8.618422 4.893811 3.489406 7.420700 40 H 5.097197 7.171781 2.528031 5.643668 6.169168 41 H 4.220464 4.524292 4.955781 10.755293 4.599029 42 H 7.165163 6.279519 8.287542 14.949240 7.182969 43 H 6.744892 6.151147 7.440584 14.702872 7.030073 44 H 3.259607 3.965355 4.086847 10.966454 4.120349 45 H 2.507168 4.178440 2.754721 9.210431 3.736046 46 H 5.621558 6.933413 3.006144 9.654338 6.640447 47 H 6.627316 7.918422 3.469820 10.538765 7.732035 48 H 6.095218 6.952798 4.188049 11.338040 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975746 2.527324 1.506669 2.481832 17 C 7.229039 4.805521 4.827548 3.916472 4.667645 18 C 6.667987 4.391129 4.281426 3.673976 4.351633 19 C 10.330464 8.961172 8.939242 8.924431 9.274608 20 C 7.366242 5.365354 5.294167 4.938757 5.488071 21 C 8.345225 6.398600 6.530839 6.145093 6.774871 22 C 9.214936 7.475299 7.596904 7.342412 7.890599 23 C 9.213363 7.668136 7.634502 7.542100 7.939742 24 C 8.334216 6.830300 6.609500 6.601388 6.880597 25 C 7.367873 5.636538 5.356537 5.241276 5.570713 26 C 3.313422 2.514659 1.525440 2.537088 3.000440 27 C 3.711269 3.579588 2.535115 3.621904 3.666176 28 C 4.379451 4.715227 3.805638 4.765442 4.658597 29 C 4.705264 5.072307 4.346934 5.118571 5.099414 30 C 4.392307 4.384549 3.843940 4.416956 4.642283 31 C 3.702388 3.103891 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220772 6.623065 7.623290 33 H 1.080486 2.867040 3.580534 4.883180 5.917516 34 H 4.326810 2.644619 1.931329 2.507983 3.107121 35 H 4.933357 2.744575 2.164613 1.092171 2.154604 36 H 8.153291 5.766502 5.886869 4.952379 5.664547 37 H 8.588734 6.547030 6.816559 6.306911 7.048963 38 H 10.049058 8.333777 8.556347 8.272498 8.869292 39 H 8.581075 7.288533 6.952856 7.078236 7.222991 40 H 6.822700 5.152551 4.643046 4.617550 4.797667 41 H 3.979947 3.821845 2.729825 3.865831 3.819175 42 H 5.535997 6.119009 5.429691 6.169034 6.063390 43 H 5.047557 5.061103 4.689136 5.087620 5.353320 44 H 2.737436 1.090178 2.183709 2.824583 4.234389 45 H 3.301972 1.089541 2.177438 2.730620 4.176339 46 H 6.050620 4.215426 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173207 1.092111 48 H 5.885032 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718352 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932868 3.762616 2.453798 2.418188 25 C 4.158403 3.753229 2.486497 3.719713 1.397670 26 C 3.869846 6.254712 5.768851 10.311379 6.779078 27 C 4.880528 7.249789 6.575020 10.562588 7.396992 28 C 6.130257 8.536178 7.923465 11.900642 8.774653 29 C 6.575740 8.987573 8.560701 12.938540 9.562233 30 C 5.867740 8.211909 7.964557 12.743809 9.100191 31 C 4.528021 6.853835 6.612099 11.496474 7.769606 32 H 6.742754 7.914499 7.011093 8.798092 7.081396 33 H 5.746392 7.658092 7.228182 11.255266 8.074448 34 H 2.474106 4.225375 3.211214 7.113463 3.810178 35 H 2.119766 4.262939 4.330782 9.802264 5.703118 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821510 2.743973 2.723855 4.582882 2.157279 38 H 6.860838 5.069336 4.645773 2.670527 3.401931 39 H 6.182212 5.870260 4.631731 2.672864 3.401049 40 H 3.778538 4.019624 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811077 6.943512 42 H 7.639393 10.053119 9.636627 13.957828 10.632569 43 H 6.506233 8.763127 8.656877 13.628132 9.867357 44 H 3.400086 5.170472 5.022248 9.879294 6.135982 45 H 2.558893 3.943983 3.543072 8.124853 4.482533 46 H 2.770012 4.799536 4.202645 8.595163 5.103883 47 H 2.686100 4.466781 4.388919 9.434093 5.580481 48 H 3.436651 5.700042 5.408252 10.257263 6.537447 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042201 9.084504 9.045281 7.945167 6.735463 27 C 8.719938 9.630806 9.394174 8.181376 7.095184 28 C 10.100127 11.012928 10.754780 9.521503 8.457560 29 C 10.849761 11.861611 11.730239 10.552607 9.408158 30 C 10.321280 11.431542 11.461752 10.378825 9.147426 31 C 8.966272 10.098755 10.187345 9.154930 7.893496 32 H 7.840330 8.276791 8.007457 7.256890 6.763229 33 H 9.082934 10.036302 10.088872 9.190166 8.144416 34 H 5.130293 6.017340 5.859943 4.746429 3.564683 35 H 6.797623 8.066602 8.396719 7.543978 6.170921 36 H 2.929303 4.245968 5.259987 5.268299 4.272716 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285356 9.081958 8.713663 7.448280 6.462982 42 H 11.926877 12.928199 12.768838 11.570984 10.447665 43 H 11.040686 12.203101 12.317366 11.281477 10.017620 44 H 7.090744 8.244608 8.557833 7.787028 6.556641 45 H 5.413423 6.511707 6.812643 6.099634 4.913831 46 H 6.457841 7.445112 7.323672 6.167798 4.937665 47 H 6.776718 7.932025 8.084706 7.119842 5.808009 48 H 7.837832 8.941694 8.944271 7.835627 6.553112 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660984 5.655549 6.493299 7.263079 7.268244 33 H 3.139866 3.619052 4.026064 4.049337 3.616194 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985817 5.040570 4.088536 36 H 7.308528 8.324964 9.605879 10.026603 9.206683 37 H 8.337294 9.155003 10.520310 11.155515 10.503040 38 H 10.059585 10.651291 12.034965 12.853461 12.377008 39 H 8.172553 8.225640 9.514309 10.638476 10.605587 40 H 5.921338 6.165165 7.505922 8.506525 8.338107 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899076 4.952537 4.021219 45 H 3.460110 4.490120 5.708639 6.124917 5.416834 46 H 3.319202 3.651101 4.734078 5.440773 5.224093 47 H 4.011039 4.727885 5.640798 5.965558 5.414585 48 H 2.674017 3.196307 3.933211 4.245557 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516398 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934856 4.911502 0.000000 35 H 2.822060 7.124885 4.814849 3.506071 0.000000 36 H 7.851675 8.718837 8.589406 5.264571 5.207349 37 H 9.126922 8.298056 9.263260 5.657340 6.806062 38 H 11.029195 9.025793 10.875307 7.038961 8.934049 39 H 9.456491 7.310722 9.459450 5.028730 8.083663 40 H 7.142033 6.411409 7.557695 2.781564 5.630643 41 H 3.363022 5.301005 4.159836 3.175947 4.518453 42 H 3.383933 8.049204 4.813681 6.931871 6.047472 43 H 2.131760 8.058602 4.140115 6.556103 4.556137 44 H 2.785538 5.155752 2.705625 3.635897 2.578559 45 H 4.092607 4.583712 3.796956 2.550770 3.021594 46 H 4.245165 7.382246 6.227244 2.679913 3.059485 47 H 4.435595 8.574530 6.848998 3.916088 2.519365 48 H 3.077753 7.890656 5.746820 3.777898 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318209 0.000000 38 H 4.710395 2.458443 0.000000 39 H 6.280027 4.949500 4.293819 0.000000 40 H 4.740672 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831836 10.124651 7.389852 5.487366 42 H 11.088048 12.237933 13.925123 11.616267 9.525943 43 H 9.708401 11.138171 13.116483 11.561505 9.251083 44 H 6.066328 7.098745 9.049578 8.302137 6.116779 45 H 4.852518 5.510572 7.327828 6.672160 4.604518 46 H 5.807943 6.890394 8.470665 6.393391 4.055671 47 H 5.354486 6.961448 8.862513 7.537769 5.147881 48 H 6.693423 8.112301 9.930211 8.103183 5.716259 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951106 4.496248 0.000000 45 H 4.572983 7.182441 6.060079 1.771719 0.000000 46 H 3.492029 6.395897 6.057935 4.764046 4.401444 47 H 4.896172 6.880265 5.993624 4.925799 4.822363 48 H 3.557671 5.141864 4.557520 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208306591 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000009 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 773. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3147 1633. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 773. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000623 -0.000000563 2 9 0.000000053 -0.000000075 -0.000000107 3 9 0.000000702 0.000000853 0.000000411 4 8 0.000000173 0.000000199 0.000000079 5 7 -0.000000462 0.000000250 0.000000069 6 7 -0.000000238 0.000000091 0.000000927 7 7 -0.000000757 0.000000236 0.000000672 8 7 0.000000075 -0.000000177 -0.000000289 9 7 -0.000000422 -0.000000104 0.000000055 10 6 -0.000000482 0.000000488 0.000000610 11 6 0.000000030 0.000000603 0.000000527 12 6 -0.000000396 -0.000000194 0.000000115 13 6 0.000000116 0.000000045 0.000000014 14 6 0.000000190 -0.000000129 -0.000000244 15 6 0.000000519 -0.000000033 -0.000000393 16 6 -0.000000021 -0.000000277 -0.000000382 17 6 -0.000000262 -0.000000629 -0.000000516 18 6 -0.000000173 -0.000000406 -0.000000262 19 6 -0.000000129 -0.000000334 0.000000205 20 6 -0.000000186 -0.000000362 -0.000000184 21 6 -0.000000382 -0.000000460 -0.000000302 22 6 -0.000000534 -0.000000363 -0.000000153 23 6 -0.000000360 -0.000000209 -0.000000096 24 6 -0.000000066 -0.000000128 -0.000000151 25 6 -0.000000107 -0.000000163 -0.000000138 26 6 0.000000214 0.000000255 0.000000087 27 6 0.000000432 0.000000468 0.000000178 28 6 0.000000549 0.000000620 0.000000220 29 6 0.000000517 0.000000538 0.000000236 30 6 0.000000383 0.000000280 0.000000060 31 6 0.000000257 0.000000151 -0.000000062 32 1 -0.000000610 0.000000431 0.000000891 33 1 -0.000000252 0.000000192 0.000000560 34 1 0.000000083 0.000000114 0.000000068 35 1 0.000000150 -0.000000236 -0.000000346 36 1 -0.000000300 -0.000000797 -0.000000616 37 1 -0.000000486 -0.000000660 -0.000000380 38 1 -0.000000557 -0.000000573 -0.000000196 39 1 0.000000047 0.000000041 0.000000079 40 1 0.000000102 -0.000000036 -0.000000103 41 1 0.000000449 0.000000529 0.000000271 42 1 0.000000643 0.000000650 0.000000255 43 1 0.000000353 0.000000217 0.000000005 44 1 -0.000000257 -0.000000084 0.000000044 45 1 -0.000000324 -0.000000150 0.000000123 46 1 0.000000568 0.000000065 -0.000000324 47 1 0.000000568 -0.000000183 -0.000000591 48 1 0.000000625 0.000000067 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000927 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000076 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 159 DE= 5.23D-11 DEPred=-4.77D-12 R=-1.10D+01 Trust test=-1.10D+01 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.18710311D-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= 2.32132172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73333 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61647 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 -0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 -0.00000 0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 -0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 -0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 -0.00000 -0.00000 2.09373 A58 2.09652 0.00000 0.00000 -0.00000 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-0.00367 D11 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D12 -3.11005 0.00000 0.00000 -0.00001 -0.00001 -3.11005 D13 0.03827 -0.00000 0.00000 -0.00001 -0.00001 0.03826 D14 -1.58198 -0.00000 0.00000 -0.00001 -0.00001 -1.58199 D15 2.55835 -0.00000 0.00000 -0.00000 -0.00000 2.55835 D16 0.51660 -0.00000 0.00000 -0.00000 -0.00000 0.51660 D17 1.52097 -0.00000 0.00000 0.00000 0.00000 1.52097 D18 -0.62188 -0.00000 0.00000 0.00001 0.00001 -0.62188 D19 -2.66364 -0.00000 0.00000 0.00001 0.00001 -2.66363 D20 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D21 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13614 0.00000 0.00000 0.00000 0.00000 -3.13614 D24 0.00320 -0.00000 0.00000 -0.00000 -0.00000 0.00320 D25 3.13777 0.00000 0.00000 0.00000 0.00000 3.13777 D26 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D27 -3.12042 -0.00000 0.00000 -0.00000 -0.00000 -3.12042 D28 0.01198 0.00000 0.00000 0.00000 0.00000 0.01198 D29 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D30 0.89624 -0.00000 0.00000 -0.00000 -0.00000 0.89624 D31 3.01447 -0.00000 0.00000 -0.00000 -0.00000 3.01447 D32 -1.15066 0.00000 0.00000 -0.00000 -0.00000 -1.15066 D33 3.02707 -0.00000 0.00000 -0.00000 -0.00000 3.02707 D34 -1.13788 -0.00000 0.00000 -0.00000 -0.00000 -1.13788 D35 0.98018 -0.00000 0.00000 -0.00001 -0.00001 0.98017 D36 -1.16550 -0.00000 0.00000 -0.00000 -0.00000 -1.16550 D37 0.95274 -0.00000 0.00000 -0.00000 -0.00000 0.95273 D38 3.07079 0.00000 0.00000 -0.00000 -0.00000 3.07079 D39 -1.04190 -0.00000 0.00000 -0.00000 -0.00000 -1.04190 D40 1.08789 0.00000 0.00000 -0.00000 -0.00000 1.08789 D41 -3.13039 -0.00000 0.00000 0.00000 0.00000 -3.13039 D42 3.12659 -0.00000 0.00000 -0.00000 -0.00000 3.12659 D43 -1.02681 -0.00000 0.00000 -0.00000 -0.00000 -1.02681 D44 1.03810 -0.00000 0.00000 -0.00000 -0.00000 1.03810 D45 1.01736 0.00000 0.00000 0.00000 0.00000 1.01736 D46 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13603 D47 -1.07113 0.00000 0.00000 0.00000 0.00000 -1.07113 D48 -0.01728 -0.00000 0.00000 -0.00000 -0.00000 -0.01729 D49 -3.14011 0.00000 0.00000 -0.00000 -0.00000 -3.14011 D50 2.06179 0.00000 0.00000 -0.00000 -0.00000 2.06179 D51 -1.06103 0.00000 0.00000 0.00000 0.00000 -1.06103 D52 -2.11156 -0.00000 0.00000 -0.00000 -0.00000 -2.11157 D53 1.04880 -0.00000 0.00000 -0.00000 -0.00000 1.04880 D54 0.99815 -0.00000 0.00000 0.00000 0.00000 0.99815 D55 3.09382 -0.00000 0.00000 0.00000 0.00000 3.09382 D56 -1.09639 -0.00000 0.00000 0.00000 0.00000 -1.09639 D57 -1.14602 0.00000 0.00000 0.00000 0.00000 -1.14602 D58 0.94965 0.00000 0.00000 0.00000 0.00000 0.94965 D59 3.04262 0.00000 0.00000 0.00000 0.00000 3.04262 D60 3.07459 -0.00000 0.00000 0.00000 0.00000 3.07459 D61 -1.11293 -0.00000 0.00000 0.00000 0.00000 -1.11293 D62 0.98004 -0.00000 0.00000 0.00000 0.00000 0.98005 D63 2.37882 -0.00000 0.00000 -0.00000 -0.00000 2.37882 D64 -0.79241 -0.00000 0.00000 0.00000 0.00000 -0.79241 D65 -1.75305 -0.00000 0.00000 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0.00000 0.00864 D84 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D85 0.00649 -0.00000 0.00000 0.00000 0.00000 0.00649 D86 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D87 -3.11616 0.00000 0.00000 0.00000 0.00000 -3.11616 D88 0.01612 0.00000 0.00000 0.00000 0.00000 0.01612 D89 3.14058 0.00000 0.00000 -0.00000 -0.00000 3.14058 D90 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D91 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D92 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D93 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D94 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D95 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D96 3.13918 0.00000 0.00000 -0.00000 -0.00000 3.13918 D97 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D98 -3.13546 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D100 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D101 -3.12467 0.00000 0.00000 0.00000 0.00000 -3.12467 D102 0.01280 0.00000 0.00000 0.00000 0.00000 0.01280 D103 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 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 0.000034 0.000004 NO Predicted change in Energy=-3.677121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972944 7.928195 6.664829 2 9 0 -2.016164 10.804506 2.820272 3 9 0 2.344738 9.414256 -0.075977 4 8 0 1.087825 8.427465 4.442848 5 7 0 1.127861 11.183914 5.098876 6 7 0 2.113224 10.903747 5.981240 7 7 0 2.743699 12.571481 4.596214 8 7 0 -0.486051 7.382793 6.488520 9 7 0 3.760039 4.253325 12.002157 10 6 0 3.054918 11.759023 5.639473 11 6 0 1.526704 12.177241 4.283548 12 6 0 -0.105716 10.428686 5.104396 13 6 0 -0.056825 9.192871 4.166626 14 6 0 -1.345884 8.330515 4.365776 15 6 0 -1.351011 7.105465 3.440786 16 6 0 -1.469450 7.876110 5.796964 17 6 0 -2.189795 7.236956 8.030568 18 6 0 -0.870080 7.019971 7.764920 19 6 0 2.981401 4.724911 11.288182 20 6 0 0.124261 6.439269 8.684709 21 6 0 -0.111559 6.383588 10.062089 22 6 0 0.818904 5.820984 10.917636 23 6 0 2.013442 5.307993 10.404199 24 6 0 2.263977 5.367277 9.031239 25 6 0 1.324868 5.929064 8.182996 26 6 0 0.055932 9.654896 2.717217 27 6 0 1.166446 9.314386 1.949499 28 6 0 1.262917 9.758395 0.642233 29 6 0 0.289384 10.541649 0.048766 30 6 0 -0.823598 10.889379 0.803623 31 6 0 -0.916905 10.443659 2.108420 32 1 0 3.998556 11.804293 6.164336 33 1 0 0.904302 12.576074 3.495513 34 1 0 0.953507 8.014717 5.316066 35 1 0 -2.208346 8.957921 4.130493 36 1 0 -2.739657 7.013054 8.931711 37 1 0 -1.023459 6.799388 10.475490 38 1 0 0.630584 5.783625 11.984239 39 1 0 3.191686 4.971082 8.634999 40 1 0 1.514422 5.970967 7.117700 41 1 0 1.950172 8.707162 2.381131 42 1 0 0.405462 10.868399 -0.977344 43 1 0 -1.620079 11.499990 0.395496 44 1 0 -0.926500 11.086834 4.818664 45 1 0 -0.258436 10.105040 6.133487 46 1 0 -0.459432 6.501157 3.614686 47 1 0 -2.233420 6.489515 3.626975 48 1 0 -1.363278 7.411821 2.393475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895836 0.000000 3 F 8.713472 5.416505 0.000000 4 O 4.655783 4.232945 4.793054 0.000000 5 N 5.465209 3.901394 5.602819 2.833723 0.000000 6 N 5.932142 5.201290 6.241960 3.090318 1.352036 7 N 7.649790 5.378891 5.653017 4.465233 2.188366 8 N 2.552095 5.244559 7.431879 2.784456 4.357102 9 N 9.344774 12.672391 13.210587 9.039210 10.129991 10 C 7.215381 5.880041 6.218413 4.049771 2.082438 11 C 6.631118 4.071547 5.225775 3.778731 1.345561 12 C 4.111983 3.001379 5.819799 2.422203 1.446413 13 C 4.042793 2.872115 4.880184 1.404410 2.497363 14 C 2.845142 2.993073 5.875743 2.436858 3.846912 15 C 3.701622 3.809248 5.599706 2.949531 5.052506 16 C 1.736779 4.211305 7.169753 2.945721 4.263204 17 C 1.719412 6.317019 9.540372 5.003182 5.931284 18 C 2.541084 6.331331 8.806095 4.104947 5.332727 19 C 8.190888 11.560390 12.310134 8.009565 9.135745 20 C 3.986163 7.617633 9.514761 4.782757 6.031340 21 C 4.702628 8.695743 10.862722 6.098510 7.015182 22 C 6.074934 9.921714 11.666160 6.984908 7.919245 23 C 6.761094 10.196339 11.260784 6.791582 7.966000 24 C 6.291545 9.298342 9.966240 5.639274 7.112489 25 C 4.977203 7.980679 9.022047 4.504098 6.096233 26 C 5.266804 2.371879 3.619181 2.355672 3.026421 27 C 6.425762 3.620457 2.345400 2.647565 3.662676 28 C 7.587082 4.073153 1.343352 4.030721 4.681026 29 C 7.825932 3.614678 2.347564 4.941178 5.159376 30 C 6.909561 2.344417 3.603893 4.791505 4.726959 31 C 5.596045 1.358424 4.058272 3.678795 3.697549 32 H 7.992274 6.954078 6.883959 4.779000 3.124255 33 H 6.832304 3.481885 4.982719 4.259351 2.135148 34 H 4.152550 4.778165 5.741808 0.975147 3.181412 35 H 2.840389 2.272330 6.215562 3.353162 4.125904 36 H 2.455740 7.228294 10.618629 6.066306 6.858891 37 H 4.426718 8.696481 11.380498 6.595523 7.263623 38 H 6.773531 10.779277 12.710965 8.004470 8.764624 39 H 7.115388 9.744823 9.815305 5.826401 7.440619 40 H 4.916532 7.368583 8.018395 3.656665 5.603561 41 H 6.572210 4.508161 2.587091 2.252233 3.767842 42 H 8.857835 4.504470 2.586076 5.983499 6.127141 43 H 7.341152 2.553454 4.504703 5.757970 5.456452 44 H 4.192047 2.293610 6.120133 3.357229 2.075655 45 H 3.519877 3.815266 6.768393 2.735861 2.038678 46 H 4.202090 4.644709 5.474533 2.605863 5.162415 47 H 3.441694 4.395124 6.574610 3.930899 5.958362 48 H 4.593706 3.481196 4.884396 3.352517 5.268173 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405755 6.398014 0.000000 9 N 9.120940 11.183588 7.630403 0.000000 10 C 1.317228 1.358431 5.693043 9.864910 0.000000 11 C 2.201807 1.316914 5.647992 11.285085 2.085396 12 C 2.432742 3.601248 3.367182 10.032858 3.470694 13 C 3.305909 4.409364 2.975198 10.018139 4.293875 14 C 4.603985 5.896065 2.478615 10.050286 5.722241 15 C 5.734264 6.926687 3.180211 10.370853 6.775105 16 C 4.694262 6.421754 1.299494 8.886875 5.964203 17 C 6.013408 8.036871 2.302591 7.750877 7.326216 18 C 5.212037 7.342980 1.381418 6.859046 6.510127 19 C 8.191176 10.315405 6.490325 1.156906 9.021754 20 C 5.585363 7.821845 2.466975 5.385415 6.794262 21 C 6.483427 8.736035 3.729485 4.826091 7.647315 22 C 7.202621 9.446397 4.874344 3.504856 8.253428 23 C 7.133372 9.328678 5.087711 2.591601 8.087217 24 C 6.322793 8.473495 4.253278 3.507912 7.279016 25 C 5.496972 7.681131 2.874718 4.829508 6.591738 26 C 4.055357 4.388757 4.436092 11.362547 4.686240 27 C 4.435921 4.483469 5.202356 11.549762 4.812327 28 C 5.526287 5.073473 6.548392 12.868150 5.673288 29 C 6.217054 5.551861 7.214575 13.945322 6.355013 30 C 5.952550 5.471638 6.687910 13.800511 6.259762 31 C 4.938836 4.910882 5.360952 12.572989 5.474842 32 H 2.097375 2.149941 6.306065 9.547469 1.080732 33 H 3.230636 2.143583 6.153156 12.238724 3.144724 34 H 3.183378 4.948441 1.961199 8.168752 4.305851 35 H 5.087974 6.147964 3.317774 10.941570 6.150216 36 H 6.884274 8.930836 3.344344 7.699986 8.181696 37 H 6.847103 9.059493 4.065108 5.629832 8.038545 38 H 8.028068 10.252959 5.831565 3.483623 9.046482 39 H 6.588021 8.618499 4.893819 3.489406 7.420783 40 H 5.097296 7.171875 2.528045 5.643670 6.169269 41 H 4.220469 4.524294 4.955783 10.755298 4.599035 42 H 7.165166 6.279522 8.287543 14.949242 7.182973 43 H 6.744895 6.151154 7.440583 14.702871 7.030078 44 H 3.259606 3.965353 4.086849 10.966452 4.120347 45 H 2.507166 4.178439 2.754720 9.210428 3.736044 46 H 5.621560 6.933417 3.006145 9.654344 6.640451 47 H 6.627317 7.918425 3.469825 10.538775 7.732037 48 H 6.095217 6.952799 4.188049 11.338044 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529038 0.000000 13 C 3.380489 1.552108 0.000000 14 C 4.801648 2.546742 1.563647 0.000000 15 C 5.891894 3.919458 2.561059 1.535051 0.000000 16 C 5.455922 2.975745 2.527324 1.506669 2.481833 17 C 7.229034 4.805518 4.827547 3.916473 4.667648 18 C 6.667980 4.391124 4.281424 3.673975 4.351636 19 C 10.330453 8.961169 8.939241 8.924432 9.274613 20 C 7.366233 5.365350 5.294165 4.938758 5.488075 21 C 8.345170 6.398561 6.530816 6.145085 6.774880 22 C 9.214885 7.475266 7.596885 7.342406 7.890609 23 C 9.213352 7.668132 7.634501 7.542100 7.939746 24 C 8.334251 6.830329 6.609519 6.601395 6.880595 25 C 7.367913 5.636572 5.356560 5.241284 5.570709 26 C 3.313425 2.514657 1.525440 2.537089 3.000440 27 C 3.711268 3.579586 2.535116 3.621905 3.666178 28 C 4.379449 4.715224 3.805638 4.765444 4.658601 29 C 4.705263 5.072303 4.346934 5.118573 5.099417 30 C 4.392310 4.384546 3.843940 4.416956 4.642284 31 C 3.702393 3.103888 2.557424 3.121707 3.620385 32 H 3.128339 4.456548 5.220775 6.623065 7.623292 33 H 1.080486 2.867039 3.580533 4.883181 5.917516 34 H 4.326807 2.644618 1.931329 2.507983 3.107123 35 H 4.933361 2.744575 2.164613 1.092171 2.154603 36 H 8.153287 5.766500 5.886869 4.952381 5.664551 37 H 8.588643 6.546962 6.816517 6.306895 7.048974 38 H 10.048981 8.333725 8.556317 8.272488 8.869305 39 H 8.581143 7.288584 6.952890 7.078248 7.222986 40 H 6.822786 5.152620 4.643094 4.617565 4.797654 41 H 3.979945 3.821844 2.729825 3.865833 3.819177 42 H 5.535995 6.119004 5.429690 6.169036 6.063395 43 H 5.047560 5.061100 4.689135 5.087620 5.353322 44 H 2.737435 1.090178 2.183709 2.824586 4.234390 45 H 3.301972 1.089541 2.177439 2.730620 4.176339 46 H 6.050624 4.215428 2.777058 2.167138 1.091028 47 H 6.849807 4.714548 3.512395 2.173207 1.092111 48 H 5.885032 4.246413 2.832494 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432366 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718346 3.028924 2.501465 3.717649 1.398531 22 C 5.973391 4.403681 3.772249 2.452564 2.418836 23 C 6.320790 5.198290 4.267478 1.434696 2.793821 24 C 5.540149 4.932861 3.762615 2.453798 2.418187 25 C 4.158407 3.753221 2.486496 3.719713 1.397670 26 C 3.869846 6.254711 5.768850 10.311379 6.779077 27 C 4.880529 7.249791 6.575021 10.562591 7.396993 28 C 6.130259 8.536180 7.923466 11.900646 8.774654 29 C 6.575741 8.987574 8.560701 12.938542 9.562233 30 C 5.867739 8.211907 7.964555 12.743809 9.100189 31 C 4.528020 6.853833 6.612096 11.496473 7.769604 32 H 6.742749 7.914485 7.011078 8.798071 7.081379 33 H 5.746392 7.658089 7.228176 11.255255 8.074440 34 H 2.474105 4.225373 3.211211 7.113462 3.810176 35 H 2.119766 4.262940 4.330782 9.802264 5.703118 36 H 3.490693 1.079139 2.203807 6.596897 2.931257 37 H 4.821499 2.743984 2.723853 4.582884 2.157277 38 H 6.860832 5.069342 4.645773 2.670527 3.401931 39 H 6.182218 5.870252 4.631731 2.672863 3.401049 40 H 3.778546 4.019611 2.684242 4.593212 2.146478 41 H 4.904322 7.156603 6.307585 9.811082 6.943514 42 H 7.639393 10.053120 9.636627 13.957831 10.632570 43 H 6.506232 8.763125 8.656875 13.628130 9.867355 44 H 3.400090 5.170474 5.022248 9.879292 6.135981 45 H 2.558892 3.943978 3.543068 8.124851 4.482529 46 H 2.770012 4.799538 4.202647 8.595169 5.103887 47 H 2.686103 4.466789 4.388926 9.434102 5.580490 48 H 3.436651 5.700045 5.408253 10.257267 6.537450 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781854 2.419210 1.396891 0.000000 25 C 2.408507 2.783153 2.406992 1.384574 0.000000 26 C 8.042180 9.084485 9.045281 7.945187 6.735485 27 C 8.719920 9.630790 9.394176 8.181398 7.095208 28 C 10.100109 11.012913 10.754783 9.521526 8.457584 29 C 10.849741 11.861594 11.730240 10.552628 9.408180 30 C 10.321258 11.431522 11.461751 10.378843 9.147447 31 C 8.966249 10.098735 10.187343 9.154948 7.893515 32 H 7.840254 8.276716 8.007437 7.256932 6.763276 33 H 9.082884 10.036256 10.088862 9.190197 8.144452 34 H 5.130272 6.017323 5.859942 4.746449 3.564708 35 H 6.797614 8.066594 8.396718 7.543985 6.170929 36 H 2.929314 4.245973 5.259981 5.268286 4.272701 37 H 1.084137 2.132386 3.384097 3.865752 3.395237 38 H 2.146018 1.083745 2.152917 3.400225 3.866864 39 H 3.865642 3.400420 2.152170 1.083799 2.146403 40 H 3.388731 3.865974 3.389636 2.141939 1.082839 41 H 8.285340 9.081945 8.713667 7.448305 6.463008 42 H 11.926858 12.928182 12.768839 11.571005 10.447687 43 H 11.040663 12.203081 12.317364 11.281494 10.017639 44 H 7.090710 8.244578 8.557831 7.787057 6.556674 45 H 5.413381 6.511672 6.812641 6.099665 4.913869 46 H 6.457852 7.445123 7.323677 6.167794 4.937659 47 H 6.776741 7.932047 8.084714 7.119836 5.807999 48 H 7.837838 8.941700 8.944273 7.835626 6.553109 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821606 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660990 5.655558 6.493307 7.263086 7.268252 33 H 3.139865 3.619045 4.026056 4.049330 3.616193 34 H 3.201537 3.615004 4.998086 5.879702 5.637724 35 H 2.758637 4.033984 4.985818 5.040569 4.088535 36 H 7.308528 8.324966 9.605881 10.026604 9.206682 37 H 8.337254 9.154967 10.520275 11.155476 10.502999 38 H 10.059556 10.651265 12.034939 12.853433 12.376977 39 H 8.172588 8.225679 9.514348 10.638513 10.605621 40 H 5.921383 6.165212 7.505967 8.506567 8.338147 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726115 3.969144 4.899069 4.952528 4.021211 45 H 3.460109 4.490120 5.708638 6.124913 5.416830 46 H 3.319204 3.651107 4.734085 5.440780 5.224097 47 H 4.011039 4.727887 5.640801 5.965560 5.414584 48 H 2.674015 3.196306 3.933213 4.245560 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516404 0.000000 33 H 3.128580 4.158445 0.000000 34 H 4.437025 4.934853 4.911498 0.000000 35 H 2.822059 7.124885 4.814852 3.506072 0.000000 36 H 7.851673 8.718821 8.589404 5.264568 5.207351 37 H 9.126879 8.297937 9.263176 5.657303 6.806043 38 H 11.029163 9.025684 10.875236 7.038934 8.934037 39 H 9.456524 7.310813 9.459510 5.028765 8.083676 40 H 7.142073 6.411514 7.557772 2.781623 5.630658 41 H 3.363022 5.301013 4.159828 3.175951 4.518454 42 H 3.383932 8.049212 4.813673 6.931873 6.047472 43 H 2.131760 8.058609 4.140117 6.556103 4.556136 44 H 2.785532 5.155750 2.705624 3.635896 2.578561 45 H 4.092604 4.583709 3.796956 2.550771 3.021592 46 H 4.245167 7.382251 6.227245 2.679917 3.059485 47 H 4.435592 8.574532 6.848998 3.916092 2.519363 48 H 3.077751 7.890657 5.746818 3.777898 2.474226 36 37 38 39 40 36 H 0.000000 37 H 2.318241 0.000000 38 H 4.710408 2.458446 0.000000 39 H 6.280009 4.949501 4.293819 0.000000 40 H 4.740651 4.289741 4.949694 2.472889 0.000000 41 H 8.232533 8.831803 10.124628 7.389893 5.487416 42 H 11.088049 12.237895 13.925095 11.616305 9.525985 43 H 9.708400 11.138129 13.116452 11.561537 9.251121 44 H 6.066331 7.098681 9.049531 8.302186 6.116843 45 H 4.852514 5.510497 7.327775 6.672213 4.604591 46 H 5.807945 6.890407 8.470680 6.393382 4.055652 47 H 5.354494 6.961479 8.862543 7.537753 5.147852 48 H 6.693427 8.112306 9.930220 8.103180 5.716250 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458660 5.951097 4.496240 0.000000 45 H 4.572985 7.182437 6.060075 1.771719 0.000000 46 H 3.492035 6.395904 6.057939 4.764048 4.401446 47 H 4.896175 6.880267 5.993622 4.925800 4.822363 48 H 3.557670 5.141868 4.557522 4.424708 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209306133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000048 0.000006 -0.000013 Rot= 1.000000 -0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1285 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2842 2412. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000336 -0.000000537 -0.000000522 2 9 0.000000029 -0.000000045 -0.000000267 3 9 0.000000797 0.000000778 0.000000299 4 8 0.000000409 0.000000253 0.000000073 5 7 -0.000000634 0.000000273 0.000000895 6 7 -0.000000408 0.000000327 -0.000000064 7 7 0.000000160 0.000000714 0.000001015 8 7 -0.000000158 -0.000000214 -0.000000244 9 7 -0.000000362 -0.000000184 0.000000109 10 6 -0.000000473 0.000000335 0.000000883 11 6 -0.000000832 -0.000000620 0.000000513 12 6 0.000000144 0.000000219 0.000000006 13 6 -0.000000186 0.000000125 0.000000206 14 6 0.000000303 -0.000000049 -0.000000290 15 6 0.000000278 -0.000000071 -0.000000367 16 6 0.000000069 -0.000000413 -0.000000183 17 6 -0.000000056 -0.000000532 -0.000000667 18 6 -0.000000071 -0.000000460 -0.000000288 19 6 -0.000000528 -0.000000062 -0.000000152 20 6 -0.000000225 -0.000000268 -0.000000388 21 6 -0.000000384 -0.000000623 -0.000000205 22 6 -0.000000465 -0.000000493 -0.000000236 23 6 -0.000000170 -0.000000319 -0.000000032 24 6 -0.000000211 0.000000019 -0.000000026 25 6 0.000000246 -0.000000149 -0.000000094 26 6 0.000000436 0.000000139 0.000000076 27 6 0.000000500 0.000000381 0.000000252 28 6 0.000000441 0.000000661 0.000000456 29 6 0.000000572 0.000000495 0.000000015 30 6 0.000000349 0.000000339 0.000000092 31 6 0.000000154 0.000000252 0.000000002 32 1 -0.000000532 0.000000498 0.000000867 33 1 -0.000000349 0.000000498 0.000000333 34 1 0.000000140 0.000000065 -0.000000064 35 1 0.000000074 -0.000000269 -0.000000265 36 1 -0.000000338 -0.000000749 -0.000000647 37 1 -0.000000509 -0.000000757 -0.000000296 38 1 -0.000000653 -0.000000612 -0.000000208 39 1 0.000000050 0.000000122 0.000000057 40 1 0.000000163 -0.000000010 0.000000033 41 1 0.000000419 0.000000554 0.000000292 42 1 0.000000628 0.000000650 0.000000253 43 1 0.000000285 0.000000243 0.000000016 44 1 -0.000000316 -0.000000227 0.000000175 45 1 -0.000000369 -0.000000142 -0.000000057 46 1 0.000000639 0.000000063 -0.000000304 47 1 0.000000647 -0.000000179 -0.000000616 48 1 0.000000632 -0.000000018 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001015 RMS 0.000000400 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 0.000000105 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 160 DE= -1.77D-11 DEPred=-3.68D-11 R= 4.82D-01 Trust test= 4.82D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.48101304D-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= 2.32132175D-03 Quartic linear search produced a step of -0.33800. Iteration 1 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73333 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61156 0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 -0.00000 0.00000 2.10699 A5 2.26603 0.00000 -0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96172 0.00000 0.00000 0.00000 0.00000 1.96172 A9 2.00845 -0.00000 -0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 -0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 -0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A26 1.92729 -0.00000 -0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 -0.00000 0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 -0.00000 0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 -0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 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-0.00031 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.333207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972951 7.928183 6.664826 2 9 0 -2.016164 10.804513 2.820272 3 9 0 2.344731 9.414244 -0.075980 4 8 0 1.087821 8.427466 4.442847 5 7 0 1.127866 11.183909 5.098880 6 7 0 2.113225 10.903737 5.981247 7 7 0 2.743718 12.571461 4.596219 8 7 0 -0.486053 7.382800 6.488521 9 7 0 3.760047 4.253342 12.002156 10 6 0 3.054927 11.759006 5.639482 11 6 0 1.526721 12.177229 4.283548 12 6 0 -0.105715 10.428688 5.104396 13 6 0 -0.056828 9.192873 4.166626 14 6 0 -1.345889 8.330521 4.365777 15 6 0 -1.351020 7.105471 3.440786 16 6 0 -1.469453 7.876113 5.796964 17 6 0 -2.189799 7.236944 8.030564 18 6 0 -0.870083 7.019970 7.764919 19 6 0 2.981407 4.724926 11.288181 20 6 0 0.124261 6.439272 8.684708 21 6 0 -0.111569 6.383569 10.062086 22 6 0 0.818896 5.820969 10.917633 23 6 0 2.013446 5.308003 10.404199 24 6 0 2.263991 5.367310 9.031241 25 6 0 1.324880 5.929092 8.182998 26 6 0 0.055930 9.654897 2.717217 27 6 0 1.166441 9.314382 1.949498 28 6 0 1.262911 9.758389 0.642231 29 6 0 0.289380 10.541645 0.048764 30 6 0 -0.823600 10.889380 0.803622 31 6 0 -0.916906 10.443662 2.108420 32 1 0 3.998563 11.804270 6.164348 33 1 0 0.904325 12.576064 3.495510 34 1 0 0.953504 8.014718 5.316065 35 1 0 -2.208350 8.957929 4.130497 36 1 0 -2.739663 7.013036 8.931705 37 1 0 -1.023479 6.799348 10.475486 38 1 0 0.630567 5.783592 11.984234 39 1 0 3.191710 4.971135 8.635004 40 1 0 1.514442 5.971012 7.117705 41 1 0 1.950166 8.707157 2.381130 42 1 0 0.405458 10.868393 -0.977347 43 1 0 -1.620079 11.499993 0.395494 44 1 0 -0.926495 11.086841 4.818663 45 1 0 -0.258439 10.105043 6.133487 46 1 0 -0.459442 6.501162 3.614683 47 1 0 -2.233430 6.489522 3.626977 48 1 0 -1.363289 7.411827 2.393476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895846 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655786 4.232946 4.793052 0.000000 5 N 5.465221 3.901400 5.602825 2.833719 0.000000 6 N 5.932149 5.201295 6.241970 3.090315 1.352036 7 N 7.649802 5.378900 5.653021 4.465223 2.188366 8 N 2.552095 5.244560 7.431876 2.784455 4.357094 9 N 9.344775 12.672389 13.210579 9.039207 10.129973 10 C 7.215389 5.880048 6.218423 4.049765 2.082438 11 C 6.631133 4.071555 5.225774 3.778721 1.345561 12 C 4.111996 3.001380 5.819800 2.422203 1.446413 13 C 4.042798 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993074 5.875741 2.436859 3.846911 15 C 3.701614 3.809248 5.599702 2.949533 5.052505 16 C 1.736779 4.211308 7.169751 2.945722 4.263204 17 C 1.719412 6.317027 9.540370 5.003184 5.931290 18 C 2.541084 6.331335 8.806093 4.104947 5.332724 19 C 8.190889 11.560389 12.310127 8.009562 9.135729 20 C 3.986164 7.617635 9.514757 4.782756 6.031333 21 C 4.702629 8.695752 10.862725 6.098516 7.015190 22 C 6.074934 9.921720 11.666161 6.984912 7.919247 23 C 6.761095 10.196339 11.260778 6.791579 7.965986 24 C 6.291546 9.298335 9.966227 5.639263 7.112459 25 C 4.977204 7.980673 9.022034 4.504087 6.096204 26 C 5.266809 2.371879 3.619181 2.355671 3.026424 27 C 6.425763 3.620458 2.345400 2.647563 3.662680 28 C 7.587084 4.073153 1.343353 4.030719 4.681032 29 C 7.825936 3.614678 2.347564 4.941177 5.159383 30 C 6.909567 2.344417 3.603893 4.791504 4.726966 31 C 5.596052 1.358424 4.058273 3.678794 3.697554 32 H 7.992280 6.954085 6.883972 4.778995 3.124255 33 H 6.832322 3.481895 4.982711 4.259341 2.135149 34 H 4.152553 4.778166 5.741806 0.975147 3.181406 35 H 2.840390 2.272333 6.215562 3.353162 4.125905 36 H 2.455740 7.228303 10.618627 6.066308 6.858900 37 H 4.426718 8.696497 11.380507 6.595536 7.263646 38 H 6.773530 10.779287 12.710970 8.004478 8.764636 39 H 7.115390 9.744812 9.815285 5.826384 7.440577 40 H 4.916535 7.368572 8.018375 3.656643 5.603516 41 H 6.572209 4.508162 2.587091 2.252231 3.767843 42 H 8.857838 4.504470 2.586076 5.983498 6.127149 43 H 7.341159 2.553453 4.504704 5.757969 5.456459 44 H 4.192066 2.293612 6.120133 3.357229 2.075655 45 H 3.519889 3.815265 6.768395 2.735863 2.038677 46 H 4.202082 4.644707 5.474526 2.605863 5.162413 47 H 3.441681 4.395125 6.574606 3.930900 5.958362 48 H 4.593699 3.481195 4.884393 3.352520 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405743 6.398002 0.000000 9 N 9.120916 11.183557 7.630403 0.000000 10 C 1.317228 1.358431 5.693029 9.864877 0.000000 11 C 2.201806 1.316914 5.647983 11.285062 2.085397 12 C 2.432742 3.601248 3.367179 10.032852 3.470694 13 C 3.305909 4.409361 2.975196 10.018135 4.293874 14 C 4.603983 5.896063 2.478615 10.050286 5.722238 15 C 5.734262 6.926684 3.180215 10.370858 6.775103 16 C 4.694258 6.421752 1.299494 8.886875 5.964199 17 C 6.013409 8.036877 2.302590 7.750878 7.326217 18 C 5.212030 7.342974 1.381418 6.859046 6.510118 19 C 8.191154 10.315376 6.490325 1.156906 9.021723 20 C 5.585349 7.821832 2.466975 5.385415 6.794245 21 C 6.483431 8.736039 3.729486 4.826090 7.647316 22 C 7.202619 9.446394 4.874345 3.504856 8.253423 23 C 7.133351 9.328653 5.087712 2.591600 8.087190 24 C 6.322754 8.473450 4.253277 3.507912 7.278968 25 C 5.496934 7.681091 2.874717 4.829508 6.591693 26 C 4.055362 4.388758 4.436091 11.362543 4.686245 27 C 4.435927 4.483469 5.202353 11.549756 4.812332 28 C 5.526296 5.073478 6.548390 12.868144 5.673297 29 C 6.217064 5.551871 7.214573 13.945317 6.355025 30 C 5.952559 5.471649 6.687909 13.800507 6.259773 31 C 4.938842 4.910890 5.360951 12.572986 5.474850 32 H 2.097375 2.149941 6.306050 9.547429 1.080732 33 H 3.230636 2.143583 6.153150 12.238704 3.144724 34 H 3.183371 4.948429 1.961198 8.168748 4.305841 35 H 5.087972 6.147966 3.317773 10.941569 6.150215 36 H 6.884277 8.930845 3.344343 7.699988 8.181701 37 H 6.847123 9.059517 4.065111 5.629831 8.038565 38 H 8.028076 10.252968 5.831566 3.483623 9.046489 39 H 6.587967 8.618436 4.893818 3.489406 7.420717 40 H 5.097240 7.171816 2.528043 5.643669 6.169207 41 H 4.220474 4.524289 4.955779 10.755291 4.599037 42 H 7.165177 6.279533 8.287541 14.949237 7.182987 43 H 6.744904 6.151167 7.440583 14.702868 7.030091 44 H 3.259606 3.965355 4.086849 10.966447 4.120348 45 H 2.507166 4.178440 2.754717 9.210424 3.736044 46 H 5.621558 6.933411 3.006150 9.654350 6.640446 47 H 6.627314 7.918422 3.469828 10.538781 7.732034 48 H 6.095219 6.952799 4.188053 11.338049 6.996796 11 12 13 14 15 11 C 0.000000 12 C 2.529038 0.000000 13 C 3.380485 1.552109 0.000000 14 C 4.801647 2.546742 1.563646 0.000000 15 C 5.891890 3.919459 2.561059 1.535051 0.000000 16 C 5.455922 2.975748 2.527325 1.506669 2.481832 17 C 7.229043 4.805528 4.827550 3.916472 4.667643 18 C 6.667977 4.391127 4.281425 3.673976 4.351636 19 C 10.330432 8.961163 8.939238 8.924432 9.274617 20 C 7.366224 5.365349 5.294164 4.938758 5.488077 21 C 8.345178 6.398572 6.530822 6.145087 6.774879 22 C 9.214886 7.475273 7.596889 7.342408 7.890609 23 C 9.213334 7.668127 7.634498 7.542100 7.939750 24 C 8.334215 6.830312 6.609509 6.601394 6.880602 25 C 7.367880 5.636555 5.356550 5.241282 5.570716 26 C 3.313424 2.514658 1.525440 2.537089 3.000439 27 C 3.711264 3.579587 2.535116 3.621904 3.666176 28 C 4.379449 4.715226 3.805638 4.765443 4.658597 29 C 4.705268 5.072305 4.346934 5.118572 5.099414 30 C 4.392317 4.384547 3.843940 4.416956 4.642282 31 C 3.702398 3.103889 2.557425 3.121708 3.620384 32 H 3.128339 4.456548 5.220774 6.623062 7.623289 33 H 1.080487 2.867040 3.580529 4.883182 5.917513 34 H 4.326796 2.644617 1.931329 2.507985 3.107126 35 H 4.933363 2.744574 2.164613 1.092171 2.154604 36 H 8.153298 5.766512 5.886872 4.952380 5.664544 37 H 8.588667 6.546985 6.816530 6.306899 7.048971 38 H 10.048992 8.333739 8.556325 8.272491 8.869304 39 H 8.581092 7.288558 6.952875 7.078246 7.222996 40 H 6.822736 5.152592 4.643075 4.617562 4.797666 41 H 3.979937 3.821844 2.729825 3.865832 3.819175 42 H 5.536001 6.119006 5.429691 6.169035 6.063391 43 H 5.047570 5.061102 4.689136 5.087621 5.353319 44 H 2.737437 1.090178 2.183709 2.824588 4.234392 45 H 3.301972 1.089541 2.177439 2.730618 4.176338 46 H 6.050616 4.215428 2.777058 2.167137 1.091028 47 H 6.849805 4.714549 3.512396 2.173207 1.092111 48 H 5.885031 4.246414 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718347 3.028923 2.501465 3.717648 1.398531 22 C 5.973391 4.403681 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540148 4.932863 3.762615 2.453798 2.418187 25 C 4.158407 3.753223 2.486497 3.719713 1.397670 26 C 3.869846 6.254714 5.768850 10.311376 6.779075 27 C 4.880528 7.249790 6.575019 10.562586 7.396990 28 C 6.130258 8.536179 7.923464 11.900641 8.774651 29 C 6.575741 8.987575 8.560701 12.938537 9.562231 30 C 5.867741 8.211911 7.964556 12.743805 9.100189 31 C 4.528022 6.853838 6.612098 11.496470 7.769604 32 H 6.742744 7.914484 7.011067 8.798034 7.081358 33 H 5.746395 7.658101 7.228178 11.255238 8.074435 34 H 2.474106 4.225375 3.211211 7.113459 3.810175 35 H 2.119766 4.262940 4.330781 9.802262 5.703117 36 H 3.490692 1.079139 2.203808 6.596899 2.931258 37 H 4.821502 2.743982 2.723854 4.582883 2.157278 38 H 6.860833 5.069340 4.645772 2.670527 3.401931 39 H 6.182217 5.870254 4.631731 2.672863 3.401049 40 H 3.778545 4.019615 2.684243 4.593212 2.146479 41 H 4.904320 7.156601 6.307582 9.811075 6.943510 42 H 7.639393 10.053121 9.636627 13.957826 10.632568 43 H 6.506234 8.763130 8.656877 13.628127 9.867355 44 H 3.400096 5.170488 5.022255 9.879288 6.135984 45 H 2.558893 3.943988 3.543071 8.124847 4.482529 46 H 2.770012 4.799533 4.202647 8.595175 5.103890 47 H 2.686101 4.466780 4.388924 9.434108 5.580491 48 H 3.436651 5.700041 5.408254 10.257272 6.537452 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042185 9.084489 9.045278 7.945177 6.735475 27 C 8.719923 9.630793 9.394172 8.181386 7.095197 28 C 10.100113 11.012916 10.754778 9.521514 8.457572 29 C 10.849746 11.861597 11.730236 10.552617 9.408170 30 C 10.321264 11.431527 11.461749 10.378834 9.147438 31 C 8.966255 10.098740 10.187341 9.154939 7.893507 32 H 7.840252 8.276708 8.007403 7.256877 6.763227 33 H 9.082894 10.036260 10.088847 9.190165 8.144424 34 H 5.130277 6.017326 5.859939 4.746438 3.564696 35 H 6.797615 8.066595 8.396717 7.543982 6.170926 36 H 2.929312 4.245972 5.259983 5.268289 4.272705 37 H 1.084137 2.132386 3.384096 3.865752 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141938 1.082839 41 H 8.285343 9.081946 8.713661 7.448292 6.462995 42 H 11.926863 12.928185 12.768835 11.570994 10.447677 43 H 11.040670 12.203086 12.317362 11.281486 10.017631 44 H 7.090724 8.244588 8.557829 7.787044 6.556662 45 H 5.413394 6.511681 6.812638 6.099651 4.913854 46 H 6.457851 7.445125 7.323682 6.167804 4.937668 47 H 6.776736 7.932044 8.084719 7.119847 5.808010 48 H 7.837838 8.941701 8.944278 7.835633 6.553116 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660996 5.655565 6.493319 7.263100 7.268264 33 H 3.139861 3.619036 4.026049 4.049330 3.616198 34 H 3.201537 3.615002 4.998084 5.879701 5.637724 35 H 2.758639 4.033985 4.985819 5.040571 4.088537 36 H 7.308531 8.324966 9.605881 10.026606 9.206687 37 H 8.337267 9.154978 10.520285 11.155488 10.503013 38 H 10.059563 10.651271 12.034945 12.853440 12.376986 39 H 8.172572 8.225661 9.514330 10.638496 10.605606 40 H 5.921365 6.165192 7.505948 8.506550 8.338132 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726114 3.969144 4.899068 4.952528 4.021211 45 H 3.460109 4.490121 5.708639 6.124915 5.416831 46 H 3.319202 3.651102 4.734079 5.440774 5.224092 47 H 4.011038 4.727885 5.640798 5.965557 5.414583 48 H 2.674015 3.196306 3.933210 4.245556 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516413 0.000000 33 H 3.128584 4.158446 0.000000 34 H 4.437025 4.934842 4.911488 0.000000 35 H 2.822061 7.124884 4.814858 3.506072 0.000000 36 H 7.851679 8.718823 8.589420 5.264571 5.207351 37 H 9.126893 8.297955 9.263203 5.657315 6.806047 38 H 11.029172 9.025688 10.875250 7.038941 8.934039 39 H 9.456510 7.310738 9.459464 5.028749 8.083672 40 H 7.142058 6.411447 7.557728 2.781599 5.630654 41 H 3.363022 5.301017 4.159815 3.175949 4.518454 42 H 3.383933 8.049229 4.813674 6.931872 6.047474 43 H 2.131760 8.058622 4.140126 6.556103 4.556138 44 H 2.785532 5.155751 2.705628 3.635897 2.578564 45 H 4.092604 4.583709 3.796958 2.550773 3.021588 46 H 4.245164 7.382246 6.227238 2.679920 3.059485 47 H 4.435592 8.574528 6.848998 3.916094 2.519364 48 H 3.077749 7.890659 5.746816 3.777902 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318234 0.000000 38 H 4.710405 2.458445 0.000000 39 H 6.280014 4.949501 4.293819 0.000000 40 H 4.740656 4.289741 4.949694 2.472888 0.000000 41 H 8.232531 8.831812 10.124633 7.389874 5.487394 42 H 11.088051 12.237907 13.925102 11.616288 9.525968 43 H 9.708406 11.138143 13.116461 11.561523 9.251107 44 H 6.066348 7.098707 9.049547 8.302164 6.116819 45 H 4.852526 5.510523 7.327791 6.672190 4.604564 46 H 5.807938 6.890404 8.470679 6.393395 4.055667 47 H 5.354482 6.961469 8.862537 7.537770 5.147872 48 H 6.693421 8.112305 9.930220 8.103189 5.716260 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458659 5.951097 4.496240 0.000000 45 H 4.572986 7.182439 6.060075 1.771719 0.000000 46 H 3.492031 6.395898 6.057935 4.764049 4.401447 47 H 4.896173 6.880264 5.993621 4.925803 4.822362 48 H 3.557670 5.141864 4.557518 4.424709 4.739387 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724178 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210851867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000005 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3130 1514. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2753. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3128 1506. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000073 -0.000000531 -0.000000519 2 9 0.000000084 -0.000000078 -0.000000185 3 9 0.000000762 0.000000828 0.000000358 4 8 0.000000273 0.000000225 0.000000074 5 7 -0.000000407 0.000000248 0.000000314 6 7 -0.000000268 0.000000133 0.000000636 7 7 -0.000000369 0.000000307 0.000000759 8 7 -0.000000032 -0.000000348 -0.000000344 9 7 -0.000000316 -0.000000229 0.000000170 10 6 -0.000000542 0.000000484 0.000000673 11 6 -0.000000433 0.000000369 0.000000599 12 6 -0.000000140 -0.000000132 -0.000000005 13 6 -0.000000022 0.000000057 0.000000080 14 6 0.000000206 -0.000000151 -0.000000282 15 6 0.000000427 -0.000000032 -0.000000376 16 6 -0.000000042 -0.000000270 -0.000000389 17 6 -0.000000183 -0.000000511 -0.000000541 18 6 -0.000000167 -0.000000432 -0.000000218 19 6 -0.000000621 0.000000013 -0.000000261 20 6 -0.000000210 -0.000000300 -0.000000264 21 6 -0.000000406 -0.000000596 -0.000000217 22 6 -0.000000261 -0.000000498 -0.000000226 23 6 -0.000000209 -0.000000323 0.000000039 24 6 -0.000000165 -0.000000132 0.000000101 25 6 0.000000158 -0.000000129 -0.000000086 26 6 0.000000289 0.000000234 0.000000070 27 6 0.000000463 0.000000440 0.000000180 28 6 0.000000489 0.000000630 0.000000349 29 6 0.000000517 0.000000534 0.000000152 30 6 0.000000388 0.000000286 0.000000058 31 6 0.000000182 0.000000185 0.000000002 32 1 -0.000000602 0.000000449 0.000000865 33 1 -0.000000285 0.000000331 0.000000530 34 1 0.000000080 0.000000099 0.000000024 35 1 0.000000134 -0.000000247 -0.000000318 36 1 -0.000000311 -0.000000755 -0.000000613 37 1 -0.000000492 -0.000000647 -0.000000346 38 1 -0.000000600 -0.000000534 -0.000000253 39 1 -0.000000022 0.000000058 0.000000054 40 1 0.000000098 -0.000000054 -0.000000086 41 1 0.000000447 0.000000544 0.000000282 42 1 0.000000640 0.000000652 0.000000257 43 1 0.000000329 0.000000219 0.000000010 44 1 -0.000000280 -0.000000151 0.000000107 45 1 -0.000000343 -0.000000151 0.000000093 46 1 0.000000600 0.000000059 -0.000000325 47 1 0.000000609 -0.000000180 -0.000000596 48 1 0.000000625 0.000000027 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000865 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000093 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 161 DE= 5.73D-11 DEPred=-2.33D-11 R=-2.46D+00 Trust test=-2.46D+00 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.51476366D-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= 2.32132169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28203 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95487 R22 2.88266 0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90082 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10700 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96172 0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 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3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-5.508934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972920 7.928254 6.664849 2 9 0 -2.016163 10.804489 2.820269 3 9 0 2.344755 9.414265 -0.075971 4 8 0 1.087841 8.427473 4.442854 5 7 0 1.127846 11.183940 5.098858 6 7 0 2.113237 10.903784 5.981194 7 7 0 2.743633 12.571564 4.596187 8 7 0 -0.486043 7.382780 6.488522 9 7 0 3.759997 4.253233 12.002152 10 6 0 3.054899 11.759094 5.639423 11 6 0 1.526642 12.177296 4.283541 12 6 0 -0.105714 10.428685 5.104397 13 6 0 -0.056813 9.192870 4.166628 14 6 0 -1.345867 8.330505 4.365777 15 6 0 -1.350977 7.105447 3.440799 16 6 0 -1.469436 7.876116 5.796969 17 6 0 -2.189777 7.237009 8.030588 18 6 0 -0.870071 7.019985 7.764930 19 6 0 2.981370 4.724840 11.288179 20 6 0 0.124262 6.439263 8.684716 21 6 0 -0.111545 6.383608 10.062100 22 6 0 0.818908 5.820984 10.917644 23 6 0 2.013422 5.307945 10.404200 24 6 0 2.263945 5.367204 9.031237 25 6 0 1.324846 5.929012 8.182997 26 6 0 0.055943 9.654894 2.717219 27 6 0 1.166460 9.314391 1.949503 28 6 0 1.262930 9.758398 0.642236 29 6 0 0.289391 10.541642 0.048766 30 6 0 -0.823595 10.889365 0.803620 31 6 0 -0.916899 10.443648 2.108419 32 1 0 3.998547 11.804379 6.164264 33 1 0 0.904209 12.576126 3.495529 34 1 0 0.953521 8.014715 5.316066 35 1 0 -2.208333 8.957902 4.130483 36 1 0 -2.739637 7.013131 8.931739 37 1 0 -1.023427 6.799445 10.475505 38 1 0 0.630597 5.783644 11.984249 39 1 0 3.191636 4.970972 8.634992 40 1 0 1.514389 5.970895 7.117698 41 1 0 1.950190 8.707174 2.381137 42 1 0 0.405468 10.868390 -0.977345 43 1 0 -1.620080 11.499969 0.395490 44 1 0 -0.926517 11.086817 4.818678 45 1 0 -0.258412 10.105037 6.133491 46 1 0 -0.459398 6.501144 3.614713 47 1 0 -2.233386 6.489495 3.626983 48 1 0 -1.363235 7.411794 2.393486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895805 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655777 4.232945 4.793054 0.000000 5 N 5.465172 3.901377 5.602810 2.833735 0.000000 6 N 5.932129 5.201274 6.241916 3.090314 1.352036 7 N 7.649750 5.378857 5.653026 4.465271 2.188366 8 N 2.552095 5.244563 7.431885 2.784466 4.357135 9 N 9.344772 12.672409 13.210610 9.039231 10.130074 10 C 7.215361 5.880014 6.218381 4.049789 2.082438 11 C 6.631067 4.071515 5.225801 3.778769 1.345561 12 C 4.111938 3.001380 5.819799 2.422202 1.446413 13 C 4.042776 2.872115 4.880184 1.404410 2.497364 14 C 2.845143 2.993073 5.875743 2.436858 3.846915 15 C 3.701649 3.809257 5.599710 2.949526 5.052507 16 C 1.736778 4.211297 7.169755 2.945724 4.263207 17 C 1.719412 6.317000 9.540374 5.003181 5.931267 18 C 2.541083 6.331325 8.806101 4.104952 5.332742 19 C 8.190886 11.560405 12.310154 8.009583 9.135821 20 C 3.986163 7.617635 9.514771 4.782767 6.031378 21 C 4.702628 8.695739 10.862724 6.098511 7.015202 22 C 6.074933 9.921715 11.666167 6.984914 7.919281 23 C 6.761093 10.196351 11.260801 6.791599 7.966067 24 C 6.291543 9.298360 9.966267 5.639302 7.112577 25 C 4.977202 7.980693 9.022070 4.504126 6.096310 26 C 5.266790 2.371879 3.619182 2.355672 3.026411 27 C 6.425755 3.620457 2.345400 2.647565 3.662669 28 C 7.587075 4.073153 1.343352 4.030721 4.681014 29 C 7.825920 3.614678 2.347564 4.941178 5.159359 30 C 6.909543 2.344417 3.603893 4.791505 4.726940 31 C 5.596024 1.358424 4.058273 3.678795 3.697532 32 H 7.992265 6.954051 6.883910 4.779013 3.124254 33 H 6.832236 3.481846 4.982785 4.259398 2.135148 34 H 4.152545 4.778165 5.741807 0.975147 3.181440 35 H 2.840384 2.272327 6.215556 3.353161 4.125904 36 H 2.455740 7.228269 10.618631 6.066304 6.858866 37 H 4.426718 8.696467 11.380491 6.595514 7.263615 38 H 6.773530 10.779275 12.710966 8.004471 8.764649 39 H 7.115387 9.744850 9.815342 5.826438 7.440729 40 H 4.916530 7.368604 8.018428 3.656708 5.603658 41 H 6.572208 4.508161 2.587091 2.252233 3.767842 42 H 8.857824 4.504470 2.586076 5.983500 6.127124 43 H 7.341130 2.553454 4.504703 5.757970 5.456431 44 H 4.191973 2.293617 6.120150 3.357229 2.075654 45 H 3.519841 3.815280 6.768387 2.735849 2.038678 46 H 4.202114 4.644721 5.474550 2.605860 5.162423 47 H 3.441739 4.395127 6.574612 3.930897 5.958365 48 H 4.593731 3.481212 4.884393 3.352504 5.268169 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405804 6.398064 0.000000 9 N 9.121052 11.183735 7.630402 0.000000 10 C 1.317228 1.358431 5.693098 9.865061 0.000000 11 C 2.201806 1.316914 5.648028 11.285194 2.085396 12 C 2.432743 3.601248 3.367193 10.032894 3.470694 13 C 3.305902 4.409375 2.975207 10.018158 4.293877 14 C 4.603991 5.896073 2.478613 10.050284 5.722249 15 C 5.734261 6.926701 3.180195 10.370822 6.775110 16 C 4.694279 6.421765 1.299495 8.886875 5.964222 17 C 6.013417 8.036860 2.302591 7.750874 7.326223 18 C 5.212076 7.343012 1.381418 6.859045 6.510171 19 C 8.191281 10.315539 6.490324 1.156906 9.021894 20 C 5.585428 7.821911 2.466975 5.385413 6.794339 21 C 6.483475 8.736077 3.729484 4.826090 7.647371 22 C 7.202686 9.446466 4.874344 3.504854 8.253510 23 C 7.133468 9.328793 5.087711 2.591600 8.087342 24 C 6.322910 8.473639 4.253279 3.507911 7.279167 25 C 5.497077 7.681254 2.874719 4.829507 6.591867 26 C 4.055331 4.388754 4.436099 11.362567 4.686221 27 C 4.435886 4.483479 5.202363 11.549784 4.812305 28 C 5.526246 5.073471 6.548398 12.868173 5.673254 29 C 6.217014 5.551840 7.214580 13.945344 6.354972 30 C 5.952517 5.471606 6.687914 13.800532 6.259723 31 C 4.938809 4.910857 5.360956 12.573009 5.474812 32 H 2.097375 2.149941 6.306127 9.547651 1.080732 33 H 3.230636 2.143583 6.153183 12.238820 3.144724 34 H 3.183403 4.948495 1.961208 8.168770 4.305894 35 H 5.087981 6.147959 3.317776 10.941575 6.150218 36 H 6.884278 8.930814 3.344344 7.699982 8.181696 37 H 6.847123 9.059497 4.065107 5.629831 8.038566 38 H 8.028121 10.253011 5.831564 3.483622 9.046550 39 H 6.588160 8.618680 4.893820 3.489405 7.420966 40 H 5.097417 7.172021 2.528045 5.643669 6.169418 41 H 4.220437 4.524324 4.955791 10.755321 4.599024 42 H 7.165123 6.279497 8.287548 14.949265 7.182928 43 H 6.744863 6.151111 7.440586 14.702892 7.030036 44 H 3.259608 3.965347 4.086843 10.966475 4.120346 45 H 2.507172 4.178437 2.754731 9.210451 3.736046 46 H 5.621558 6.933447 3.006122 9.654301 6.640464 47 H 6.627321 7.918437 3.469808 10.538736 7.732046 48 H 6.095202 6.952804 4.188034 11.338011 6.996787 11 12 13 14 15 11 C 0.000000 12 C 2.529038 0.000000 13 C 3.380502 1.552108 0.000000 14 C 4.801653 2.546742 1.563647 0.000000 15 C 5.891906 3.919458 2.561059 1.535050 0.000000 16 C 5.455923 2.975736 2.527322 1.506668 2.481834 17 C 7.229009 4.805487 4.827537 3.916472 4.667661 18 C 6.667995 4.391118 4.281424 3.673974 4.351630 19 C 10.330551 8.961200 8.939258 8.924430 9.274583 20 C 7.366277 5.365358 5.294172 4.938756 5.488060 21 C 8.345191 6.398555 6.530814 6.145083 6.774870 22 C 9.214929 7.475271 7.596889 7.342405 7.890593 23 C 9.213436 7.668157 7.634516 7.542098 7.939720 24 C 8.334361 6.830369 6.609543 6.601394 6.880562 25 C 7.368007 5.636607 5.356582 5.241283 5.570679 26 C 3.313432 2.514658 1.525440 2.537089 3.000446 27 C 3.711292 3.579586 2.535115 3.621906 3.666182 28 C 4.379465 4.715226 3.805638 4.765444 4.658606 29 C 4.705261 5.072305 4.346934 5.118572 5.099425 30 C 4.392292 4.384548 3.843940 4.416956 4.642293 31 C 3.702376 3.103890 2.557424 3.121707 3.620394 32 H 3.128339 4.456548 5.220774 6.623075 7.623296 33 H 1.080487 2.867038 3.580553 4.883183 5.917533 34 H 4.326853 2.644624 1.931329 2.507979 3.107106 35 H 4.933352 2.744580 2.164614 1.092171 2.154603 36 H 8.153249 5.766464 5.886857 4.952381 5.664567 37 H 8.588629 6.546937 6.816506 6.306892 7.048972 38 H 10.049009 8.333723 8.556317 8.272486 8.869292 39 H 8.581284 7.288639 6.952922 7.078248 7.222946 40 H 6.822904 5.152671 4.643126 4.617564 4.797616 41 H 3.979985 3.821844 2.729825 3.865834 3.819178 42 H 5.535990 6.119006 5.429690 6.169035 6.063402 43 H 5.047531 5.061103 4.689136 5.087620 5.353331 44 H 2.737426 1.090178 2.183709 2.824576 4.234386 45 H 3.301968 1.089541 2.177438 2.730628 4.176341 46 H 6.050651 4.215428 2.777062 2.167138 1.091028 47 H 6.849814 4.714548 3.512396 2.173206 1.092111 48 H 5.885041 4.246414 2.832491 2.175837 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739095 6.607848 5.702155 0.000000 20 C 3.597708 2.533586 1.473751 4.228514 0.000000 21 C 4.718346 3.028924 2.501465 3.717648 1.398531 22 C 5.973390 4.403681 3.772248 2.452563 2.418836 23 C 6.320790 5.198289 4.267477 1.434696 2.793820 24 C 5.540149 4.932860 3.762615 2.453797 2.418187 25 C 4.158408 3.753220 2.486496 3.719712 1.397670 26 C 3.869844 6.254703 5.768850 10.311397 6.779083 27 C 4.880531 7.249789 6.575025 10.562611 7.397002 28 C 6.130259 8.536178 7.923469 11.900666 8.774663 29 C 6.575739 8.987567 8.560701 12.938560 9.562239 30 C 5.867735 8.211895 7.964553 12.743826 9.100193 31 C 4.528015 6.853820 6.612094 11.496489 7.769608 32 H 6.742774 7.914505 7.011135 8.798240 7.081472 33 H 5.746383 7.658047 7.228179 11.255340 8.074471 34 H 2.474105 4.225373 3.211216 7.113479 3.810187 35 H 2.119766 4.262938 4.330782 9.802267 5.703121 36 H 3.490692 1.079139 2.203807 6.596893 2.931256 37 H 4.821498 2.743985 2.723853 4.582884 2.157277 38 H 6.860832 5.069341 4.645772 2.670526 3.401930 39 H 6.182218 5.870250 4.631730 2.672863 3.401049 40 H 3.778545 4.019609 2.684241 4.593212 2.146478 41 H 4.904326 7.156606 6.307591 9.811102 6.943526 42 H 7.639392 10.053114 9.636628 13.957850 10.632576 43 H 6.506227 8.763111 8.656871 13.628147 9.867358 44 H 3.400061 5.170417 5.022222 9.879310 6.135972 45 H 2.558889 3.943949 3.543059 8.124870 4.482532 46 H 2.770012 4.799548 4.202636 8.595128 5.103863 47 H 2.686108 4.466813 4.388923 9.434066 5.580474 48 H 3.436652 5.700057 5.408247 10.257236 6.537434 21 22 23 24 25 21 C 0.000000 22 C 1.383563 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042179 9.084489 9.045296 7.945211 6.735506 27 C 8.719921 9.630796 9.394193 8.181424 7.095232 28 C 10.100110 11.012919 10.754800 9.521552 8.457606 29 C 10.849740 11.861598 11.730255 10.552651 9.408200 30 C 10.321255 11.431526 11.461765 10.378865 9.147464 31 C 8.966246 10.098737 10.187356 9.154969 7.893533 32 H 7.840328 8.276820 8.007587 7.257107 6.763424 33 H 9.082890 10.036285 10.088933 9.190294 8.144533 34 H 5.130274 6.017329 5.859958 4.746474 3.564734 35 H 6.797617 8.066598 8.396722 7.543989 6.170932 36 H 2.929314 4.245972 5.259978 5.268283 4.272699 37 H 1.084137 2.132387 3.384097 3.865752 3.395237 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865974 3.389636 2.141939 1.082839 41 H 8.285343 9.081951 8.713685 7.448333 6.463035 42 H 11.926857 12.928187 12.768855 11.571029 10.447707 43 H 11.040660 12.203084 12.317378 11.281515 10.017655 44 H 7.090686 8.244568 8.557842 7.787083 6.556694 45 H 5.413370 6.511670 6.812656 6.099695 4.913895 46 H 6.457834 7.445098 7.323640 6.167750 4.937619 47 H 6.776736 7.932032 8.084684 7.119794 5.807961 48 H 7.837827 8.941683 8.944246 7.835593 6.553080 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821606 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660966 5.655526 6.493261 7.263034 7.268206 33 H 3.139892 3.619101 4.026109 4.049359 3.616192 34 H 3.201537 3.615003 4.998085 5.879701 5.637723 35 H 2.758633 4.033979 4.985812 5.040562 4.088528 36 H 7.308518 8.324963 9.605878 10.026595 9.206667 37 H 8.337243 9.154959 10.520266 11.155466 10.502987 38 H 10.059555 10.651265 12.034940 12.853433 12.376976 39 H 8.172621 8.225715 9.514384 10.638546 10.605652 40 H 5.921413 6.165246 7.505999 8.506595 8.338172 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726125 3.969157 4.899085 4.952546 4.021227 45 H 3.460110 4.490115 5.708635 6.124916 5.416837 46 H 3.319218 3.651123 4.734103 5.440798 5.224114 47 H 4.011041 4.727889 5.640803 5.965563 5.414587 48 H 2.674017 3.196303 3.933213 4.245566 3.861656 31 32 33 34 35 31 C 0.000000 32 H 6.516371 0.000000 33 H 3.128574 4.158446 0.000000 34 H 4.437025 4.934894 4.911544 0.000000 35 H 2.822053 7.124890 4.814835 3.506070 0.000000 36 H 7.851657 8.718836 8.589349 5.264568 5.207349 37 H 9.126867 8.297975 9.263147 5.657297 6.806045 38 H 11.029162 9.025773 10.875250 7.038936 8.934041 39 H 9.456554 7.311023 9.459640 5.028797 8.083680 40 H 7.142098 6.411679 7.557878 2.781664 5.630660 41 H 3.363022 5.300990 4.159896 3.175950 4.518450 42 H 3.383933 8.049154 4.813700 6.931873 6.047464 43 H 2.131761 8.058560 4.140096 6.556103 4.556130 44 H 2.785545 5.155750 2.705610 3.635897 2.578555 45 H 4.092611 4.583712 3.796948 2.550767 3.021614 46 H 4.245182 7.382262 6.227282 2.679895 3.059485 47 H 4.435595 8.574543 6.849005 3.916079 2.519360 48 H 3.077762 7.890645 5.746836 3.777876 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318243 0.000000 38 H 4.710407 2.458446 0.000000 39 H 6.280005 4.949501 4.293818 0.000000 40 H 4.740647 4.289740 4.949694 2.472889 0.000000 41 H 8.232536 8.831796 10.124629 7.389932 5.487455 42 H 11.088041 12.237885 13.925095 11.616338 9.526012 43 H 9.708382 11.138116 13.116450 11.561566 9.251143 44 H 6.066267 7.098637 9.049512 8.302228 6.116876 45 H 4.852479 5.510469 7.327766 6.672253 4.604630 46 H 5.807959 6.890398 8.470657 6.393331 4.055602 47 H 5.354523 6.961488 8.862535 7.537700 5.147801 48 H 6.693443 8.112304 9.930206 8.103139 5.716213 41 42 43 44 45 41 H 0.000000 42 H 4.282105 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458671 5.951116 4.496256 0.000000 45 H 4.572976 7.182439 6.060085 1.771719 0.000000 46 H 3.492047 6.395923 6.057956 4.764045 4.401441 47 H 4.896176 6.880270 5.993625 4.925791 4.822369 48 H 3.557660 5.141874 4.557536 4.424711 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308889 0.0724171 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5197515057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000026 0.000021 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1334 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 467. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2791 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000461 -0.000000687 -0.000000592 2 9 0.000000025 -0.000000018 -0.000000219 3 9 0.000000805 0.000000771 0.000000291 4 8 0.000000510 0.000000042 0.000000225 5 7 -0.000000771 0.000000634 0.000000398 6 7 -0.000000129 0.000000233 0.000000747 7 7 -0.000000406 0.000000393 0.000000856 8 7 -0.000000254 -0.000000019 -0.000000454 9 7 -0.000000432 -0.000000006 -0.000000017 10 6 -0.000000233 0.000000392 0.000000674 11 6 -0.000000707 -0.000000289 0.000000368 12 6 0.000000029 -0.000000112 -0.000000154 13 6 -0.000000492 0.000000162 0.000000288 14 6 0.000000457 0.000000270 -0.000000219 15 6 0.000000113 -0.000000095 -0.000000335 16 6 0.000000292 -0.000000558 -0.000000151 17 6 -0.000000083 -0.000000485 -0.000000672 18 6 -0.000000061 -0.000000575 -0.000000131 19 6 -0.000000177 -0.000000485 0.000000267 20 6 -0.000000257 -0.000000266 -0.000000441 21 6 -0.000000398 -0.000000675 -0.000000203 22 6 -0.000000779 -0.000000300 -0.000000239 23 6 -0.000000136 -0.000000262 -0.000000046 24 6 -0.000000288 0.000000067 -0.000000329 25 6 0.000000218 -0.000000124 -0.000000141 26 6 0.000000414 0.000000145 0.000000044 27 6 0.000000553 0.000000310 0.000000269 28 6 0.000000304 0.000000736 0.000000431 29 6 0.000000620 0.000000477 -0.000000000 30 6 0.000000389 0.000000277 0.000000191 31 6 0.000000168 0.000000305 -0.000000151 32 1 -0.000000517 0.000000471 0.000000913 33 1 -0.000000136 0.000000405 0.000000527 34 1 0.000000217 0.000000181 -0.000000142 35 1 0.000000056 -0.000000214 -0.000000264 36 1 -0.000000338 -0.000000727 -0.000000649 37 1 -0.000000474 -0.000000751 -0.000000270 38 1 -0.000000637 -0.000000601 -0.000000121 39 1 0.000000156 0.000000087 0.000000035 40 1 0.000000190 -0.000000030 0.000000028 41 1 0.000000423 0.000000582 0.000000310 42 1 0.000000624 0.000000647 0.000000297 43 1 0.000000286 0.000000241 0.000000046 44 1 -0.000000276 -0.000000158 0.000000068 45 1 -0.000000428 -0.000000245 0.000000032 46 1 0.000000696 0.000000074 -0.000000288 47 1 0.000000682 -0.000000179 -0.000000616 48 1 0.000000644 -0.000000046 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000913 RMS 0.000000404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000118 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 162 DE= 1.50D-11 DEPred=-5.51D-11 R=-2.72D-01 Trust test=-2.72D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05123 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.92171852D-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: 0.48251 0.51749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28203 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 0.00000 -0.00000 2.06014 R20 2.05893 0.00000 -0.00000 0.00000 -0.00000 2.05893 R21 2.95487 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90082 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 -0.00000 -0.00000 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1.85277 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 0.00000 -0.00000 0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 -0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 -0.00000 0.00000 1.91367 A25 1.91266 -0.00000 -0.00000 0.00000 -0.00000 1.91266 A26 1.92729 -0.00000 -0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 -0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 -0.00000 0.00000 1.88257 A30 1.90862 -0.00000 -0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 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2.09074 A55 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 0.00000 -0.00000 0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A58 2.09651 0.00000 0.00000 0.00000 0.00000 2.09651 A59 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 -0.00000 -0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 -0.00000 -0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 -0.00000 -0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 0.00000 0.00000 -0.00000 0.00000 2.13567 A68 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 -0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 -0.00000 -0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 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-0.00001 -0.89177 D7 -2.98789 -0.00000 -0.00001 0.00000 -0.00001 -2.98790 D8 0.00233 -0.00000 0.00000 -0.00000 0.00000 0.00233 D9 3.11248 -0.00000 -0.00001 -0.00000 -0.00001 3.11247 D10 -0.00367 -0.00000 -0.00000 0.00000 -0.00000 -0.00368 D11 -3.13854 -0.00000 -0.00000 0.00000 0.00000 -3.13854 D12 -3.11006 0.00000 0.00001 0.00000 0.00001 -3.11006 D13 0.03825 0.00000 0.00001 0.00000 0.00001 0.03826 D14 -1.58197 -0.00000 -0.00001 0.00000 -0.00001 -1.58198 D15 2.55837 0.00000 -0.00001 0.00000 -0.00001 2.55836 D16 0.51661 -0.00000 -0.00001 0.00000 -0.00001 0.51660 D17 1.52100 -0.00000 -0.00002 -0.00000 -0.00002 1.52098 D18 -0.62185 -0.00000 -0.00002 -0.00000 -0.00002 -0.62187 D19 -2.66360 -0.00000 -0.00002 -0.00000 -0.00002 -2.66362 D20 -0.00033 0.00000 -0.00000 0.00000 0.00000 -0.00033 D21 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D22 -0.00178 -0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13614 0.00000 -0.00000 0.00000 0.00000 -3.13614 D24 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D25 3.13777 0.00000 -0.00000 0.00000 -0.00000 3.13777 D26 -0.00613 0.00000 -0.00000 0.00000 -0.00000 -0.00613 D27 -3.12043 0.00000 0.00000 -0.00000 0.00000 -3.12043 D28 0.01198 -0.00000 0.00000 -0.00000 -0.00000 0.01198 D29 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13968 D30 0.89626 -0.00000 -0.00002 0.00000 -0.00001 0.89625 D31 3.01449 0.00000 -0.00001 0.00000 -0.00001 3.01448 D32 -1.15064 0.00000 -0.00001 0.00000 -0.00001 -1.15065 D33 3.02709 -0.00000 -0.00001 0.00000 -0.00001 3.02708 D34 -1.13786 -0.00000 -0.00001 0.00000 -0.00001 -1.13787 D35 0.98019 0.00000 -0.00001 0.00000 -0.00001 0.98018 D36 -1.16548 -0.00000 -0.00001 0.00000 -0.00001 -1.16549 D37 0.95275 -0.00000 -0.00001 0.00000 -0.00001 0.95274 D38 3.07081 0.00000 -0.00001 0.00000 -0.00001 3.07080 D39 -1.04189 0.00000 -0.00001 0.00000 -0.00000 -1.04190 D40 1.08790 -0.00000 -0.00001 -0.00000 -0.00001 1.08789 D41 -3.13038 0.00000 -0.00001 -0.00000 -0.00001 -3.13038 D42 3.12660 0.00000 -0.00001 0.00000 -0.00001 3.12659 D43 -1.02680 -0.00000 -0.00001 -0.00000 -0.00001 -1.02680 D44 1.03811 0.00000 -0.00001 -0.00000 -0.00001 1.03810 D45 1.01737 -0.00000 -0.00001 0.00000 -0.00001 1.01736 D46 -3.13602 -0.00000 -0.00001 -0.00000 -0.00001 -3.13603 D47 -1.07112 -0.00000 -0.00001 -0.00000 -0.00001 -1.07112 D48 -0.01729 0.00000 0.00000 0.00000 0.00000 -0.01729 D49 -3.14011 0.00000 0.00000 0.00000 0.00000 -3.14011 D50 2.06179 -0.00000 0.00000 0.00000 0.00000 2.06179 D51 -1.06103 -0.00000 0.00000 0.00000 0.00000 -1.06103 D52 -2.11157 0.00000 0.00000 0.00000 0.00000 -2.11156 D53 1.04879 0.00000 0.00000 -0.00000 0.00000 1.04880 D54 0.99816 -0.00000 -0.00000 -0.00000 -0.00001 0.99815 D55 3.09383 -0.00000 -0.00000 -0.00000 -0.00001 3.09382 D56 -1.09639 0.00000 -0.00000 -0.00000 -0.00000 -1.09639 D57 -1.14601 -0.00000 -0.00000 -0.00000 -0.00001 -1.14602 D58 0.94966 -0.00000 -0.00001 -0.00000 -0.00001 0.94965 D59 3.04263 -0.00000 -0.00000 -0.00000 -0.00001 3.04262 D60 3.07459 0.00000 -0.00000 -0.00000 -0.00000 3.07459 D61 -1.11292 0.00000 -0.00000 -0.00000 -0.00001 -1.11292 D62 0.98005 0.00000 -0.00000 -0.00000 -0.00000 0.98005 D63 2.37878 0.00000 0.00003 -0.00000 0.00002 2.37880 D64 -0.79245 0.00000 0.00002 -0.00000 0.00002 -0.79243 D65 -1.75310 0.00000 0.00003 -0.00000 0.00002 -1.75307 D66 1.35886 0.00000 0.00002 -0.00000 0.00002 1.35888 D67 0.31795 0.00000 0.00003 -0.00000 0.00002 0.31797 D68 -2.85328 0.00000 0.00002 -0.00000 0.00002 -2.85326 D69 -0.01217 -0.00000 0.00000 0.00000 0.00000 -0.01217 D70 -3.13873 -0.00000 -0.00000 0.00000 -0.00000 -3.13873 D71 3.10507 0.00000 0.00000 0.00000 0.00000 3.10508 D72 -0.02148 0.00000 0.00000 0.00000 0.00000 -0.02148 D73 2.84619 0.00000 0.00001 0.00001 0.00002 2.84620 D74 -0.29873 0.00000 0.00001 0.00001 0.00002 -0.29871 D75 -0.31118 0.00000 0.00001 0.00001 0.00002 -0.31116 D76 2.82708 0.00000 0.00001 0.00001 0.00002 2.82710 D77 3.12659 0.00000 0.00000 0.00000 0.00000 3.12659 D78 -0.03415 0.00000 0.00000 0.00000 0.00000 -0.03415 D79 -0.01171 0.00000 0.00000 0.00000 0.00000 -0.01171 D80 3.11074 0.00000 0.00000 0.00000 0.00000 3.11074 D81 -3.12969 -0.00000 -0.00000 0.00000 -0.00000 -3.12969 D82 0.00539 -0.00000 -0.00000 -0.00000 -0.00000 0.00539 D83 0.00865 -0.00000 -0.00000 0.00000 -0.00000 0.00864 D84 -3.13946 0.00000 -0.00000 -0.00000 -0.00000 -3.13946 D85 0.00649 0.00000 -0.00000 -0.00000 -0.00000 0.00649 D86 3.13877 -0.00000 -0.00000 -0.00000 -0.00000 3.13877 D87 -3.11616 0.00000 -0.00000 -0.00000 -0.00000 -3.11616 D88 0.01612 -0.00000 -0.00000 -0.00000 -0.00000 0.01612 D89 3.14058 -0.00000 -0.00000 0.00000 -0.00000 3.14058 D90 0.00191 -0.00000 -0.00000 0.00000 -0.00000 0.00191 D91 0.00825 -0.00000 -0.00000 0.00000 -0.00000 0.00825 D92 -3.13042 0.00000 -0.00000 0.00000 -0.00000 -3.13042 D93 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D94 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D95 -0.00493 -0.00000 0.00000 0.00000 0.00000 -0.00493 D96 3.13918 -0.00000 -0.00000 0.00000 -0.00000 3.13918 D97 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D98 -3.13546 -0.00000 -0.00000 0.00000 0.00000 -3.13546 D99 3.13864 0.00000 0.00000 -0.00000 0.00000 3.13864 D100 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 -0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 -0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 -0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 -0.00000 0.00000 -0.00000 -0.01440 D106 3.12376 0.00000 -0.00000 0.00000 0.00000 3.12376 D107 -3.13786 0.00000 -0.00000 0.00000 -0.00000 -3.13786 D108 0.00031 0.00000 -0.00000 0.00000 -0.00000 0.00031 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 -0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 -0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.162032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972935 7.928225 6.664840 2 9 0 -2.016162 10.804501 2.820270 3 9 0 2.344744 9.414251 -0.075975 4 8 0 1.087831 8.427470 4.442852 5 7 0 1.127855 11.183927 5.098868 6 7 0 2.113231 10.903764 5.981219 7 7 0 2.743674 12.571514 4.596198 8 7 0 -0.486049 7.382790 6.488522 9 7 0 3.760022 4.253283 12.002152 10 6 0 3.054913 11.759052 5.639448 11 6 0 1.526680 12.177263 4.283542 12 6 0 -0.105715 10.428688 5.104397 13 6 0 -0.056821 9.192872 4.166628 14 6 0 -1.345878 8.330514 4.365778 15 6 0 -1.350999 7.105459 3.440795 16 6 0 -1.469445 7.876116 5.796968 17 6 0 -2.189787 7.236983 8.030579 18 6 0 -0.870077 7.019979 7.764926 19 6 0 2.981388 4.724879 11.288178 20 6 0 0.124261 6.439268 8.684713 21 6 0 -0.111561 6.383580 10.062093 22 6 0 0.818899 5.820967 10.917637 23 6 0 2.013434 5.307971 10.404199 24 6 0 2.263970 5.367262 9.031239 25 6 0 1.324866 5.929059 8.182998 26 6 0 0.055937 9.654895 2.717219 27 6 0 1.166451 9.314385 1.949502 28 6 0 1.262921 9.758391 0.642234 29 6 0 0.289387 10.541640 0.048765 30 6 0 -0.823596 10.889371 0.803620 31 6 0 -0.916902 10.443654 2.108419 32 1 0 3.998556 11.804328 6.164301 33 1 0 0.904265 12.576095 3.495517 34 1 0 0.953512 8.014717 5.316067 35 1 0 -2.208341 8.957916 4.130490 36 1 0 -2.739649 7.013093 8.931726 37 1 0 -1.023459 6.799382 10.475496 38 1 0 0.630576 5.783602 11.984240 39 1 0 3.191677 4.971064 8.634998 40 1 0 1.514421 5.970966 7.117703 41 1 0 1.950178 8.707164 2.381135 42 1 0 0.405464 10.868388 -0.977347 43 1 0 -1.620078 11.499979 0.395491 44 1 0 -0.926507 11.086829 4.818670 45 1 0 -0.258425 10.105041 6.133489 46 1 0 -0.459419 6.501154 3.614700 47 1 0 -2.233407 6.489508 3.626983 48 1 0 -1.363263 7.411810 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895825 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655781 4.232945 4.793053 0.000000 5 N 5.465194 3.901387 5.602818 2.833728 0.000000 6 N 5.932138 5.201283 6.241942 3.090316 1.352036 7 N 7.649773 5.378875 5.653022 4.465247 2.188366 8 N 2.552095 5.244562 7.431880 2.784461 4.357117 9 N 9.344774 12.672400 13.210592 9.039218 10.130027 10 C 7.215373 5.880029 6.218400 4.049777 2.082438 11 C 6.631096 4.071532 5.225787 3.778745 1.345561 12 C 4.111964 3.001380 5.819800 2.422203 1.446413 13 C 4.042786 2.872116 4.880184 1.404410 2.497364 14 C 2.845143 2.993074 5.875742 2.436859 3.846913 15 C 3.701633 3.809253 5.599705 2.949529 5.052507 16 C 1.736778 4.211303 7.169752 2.945723 4.263206 17 C 1.719412 6.317013 9.540371 5.003182 5.931277 18 C 2.541084 6.331330 8.806096 4.104949 5.332734 19 C 8.190888 11.560398 12.310138 8.009572 9.135779 20 C 3.986164 7.617635 9.514763 4.782761 6.031358 21 C 4.702628 8.695749 10.862726 6.098516 7.015204 22 C 6.074934 9.921721 11.666165 6.984914 7.919272 23 C 6.761094 10.196346 11.260787 6.791588 7.966030 24 C 6.291545 9.298346 9.966242 5.639279 7.112516 25 C 4.977204 7.980680 9.022048 4.504102 6.096253 26 C 5.266799 2.371879 3.619181 2.355671 3.026417 27 C 6.425759 3.620458 2.345400 2.647564 3.662675 28 C 7.587079 4.073153 1.343352 4.030720 4.681023 29 C 7.825927 3.614678 2.347564 4.941177 5.159371 30 C 6.909554 2.344417 3.603893 4.791505 4.726952 31 C 5.596037 1.358424 4.058273 3.678795 3.697542 32 H 7.992271 6.954066 6.883938 4.779004 3.124255 33 H 6.832275 3.481867 4.982749 4.259370 2.135149 34 H 4.152548 4.778166 5.741806 0.975147 3.181425 35 H 2.840387 2.272330 6.215559 3.353162 4.125904 36 H 2.455740 7.228285 10.618629 6.066305 6.858880 37 H 4.426718 8.696489 11.380503 6.595529 7.263643 38 H 6.773530 10.779286 12.710970 8.004477 8.764653 39 H 7.115389 9.744826 9.815307 5.826405 7.440648 40 H 4.916534 7.368583 8.018394 3.656668 5.603578 41 H 6.572208 4.508161 2.587091 2.252232 3.767843 42 H 8.857830 4.504470 2.586076 5.983499 6.127136 43 H 7.341144 2.553453 4.504704 5.757970 5.456444 44 H 4.192015 2.293614 6.120143 3.357229 2.075654 45 H 3.519862 3.815273 6.768391 2.735855 2.038678 46 H 4.202100 4.644713 5.474536 2.605861 5.162418 47 H 3.441712 4.395127 6.574609 3.930898 5.958364 48 H 4.593716 3.481204 4.884394 3.352513 5.268173 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405777 6.398035 0.000000 9 N 9.120989 11.183652 7.630402 0.000000 10 C 1.317228 1.358431 5.693067 9.864976 0.000000 11 C 2.201806 1.316914 5.648008 11.285133 2.085396 12 C 2.432743 3.601248 3.367187 10.032874 3.470694 13 C 3.305906 4.409367 2.975202 10.018146 4.293875 14 C 4.603988 5.896067 2.478614 10.050285 5.722243 15 C 5.734263 6.926692 3.180203 10.370838 6.775106 16 C 4.694270 6.421759 1.299494 8.886875 5.964212 17 C 6.013412 8.036867 2.302591 7.750877 7.326220 18 C 5.212055 7.342994 1.381418 6.859046 6.510147 19 C 8.191223 10.315464 6.490324 1.156906 9.021816 20 C 5.585392 7.821874 2.466975 5.385414 6.794296 21 C 6.483463 8.736069 3.729487 4.826090 7.647355 22 C 7.202662 9.446440 4.874345 3.504855 8.253478 23 C 7.133414 9.328728 5.087711 2.591600 8.087272 24 C 6.322831 8.473543 4.253277 3.507912 7.279067 25 C 5.497003 7.681169 2.874716 4.829508 6.591777 26 C 4.055346 4.388754 4.436095 11.362554 4.686231 27 C 4.435906 4.483472 5.202358 11.549768 4.812317 28 C 5.526271 5.073472 6.548394 12.868156 5.673273 29 C 6.217038 5.551853 7.214576 13.945329 6.354996 30 C 5.952537 5.471624 6.687911 13.800519 6.259745 31 C 4.938824 4.910870 5.360954 12.572997 5.474829 32 H 2.097375 2.149941 6.306092 9.547549 1.080732 33 H 3.230636 2.143583 6.153168 12.238766 3.144724 34 H 3.183390 4.948464 1.961204 8.168758 4.305869 35 H 5.087977 6.147961 3.317775 10.941571 6.150216 36 H 6.884276 8.930827 3.344343 7.699986 8.181697 37 H 6.847138 9.059522 4.065112 5.629830 8.038582 38 H 8.028112 10.253004 5.831567 3.483623 9.046535 39 H 6.588058 8.618552 4.893817 3.489405 7.420836 40 H 5.097319 7.171909 2.528041 5.643669 6.169303 41 H 4.220455 4.524305 4.955785 10.755304 4.599029 42 H 7.165149 6.279512 8.287544 14.949249 7.182955 43 H 6.744882 6.151135 7.440584 14.702879 7.030060 44 H 3.259607 3.965351 4.086847 10.966463 4.120347 45 H 2.507169 4.178439 2.754726 9.210439 3.736046 46 H 5.621558 6.933427 3.006135 9.654323 6.640454 47 H 6.627318 7.918429 3.469815 10.538754 7.732040 48 H 6.095213 6.952801 4.188042 11.338028 6.996792 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380493 1.552108 0.000000 14 C 4.801649 2.546742 1.563647 0.000000 15 C 5.891898 3.919458 2.561060 1.535051 0.000000 16 C 5.455922 2.975742 2.527323 1.506669 2.481833 17 C 7.229023 4.805505 4.827542 3.916472 4.667653 18 C 6.667987 4.391123 4.281424 3.673975 4.351632 19 C 10.330496 8.961183 8.939248 8.924430 9.274598 20 C 7.366252 5.365354 5.294168 4.938757 5.488067 21 C 8.345193 6.398569 6.530821 6.145087 6.774873 22 C 9.214916 7.475277 7.596891 7.342407 7.890599 23 C 9.213389 7.668144 7.634507 7.542099 7.939733 24 C 8.334286 6.830338 6.609523 6.601392 6.880581 25 C 7.367940 5.636577 5.356562 5.241281 5.570697 26 C 3.313427 2.514658 1.525440 2.537089 3.000442 27 C 3.711278 3.579587 2.535115 3.621905 3.666179 28 C 4.379456 4.715226 3.805638 4.765443 4.658602 29 C 4.705263 5.072305 4.346934 5.118572 5.099419 30 C 4.392302 4.384548 3.843940 4.416956 4.642287 31 C 3.702384 3.103890 2.557425 3.121707 3.620389 32 H 3.128339 4.456548 5.220773 6.623069 7.623293 33 H 1.080487 2.867039 3.580541 4.883181 5.917522 34 H 4.326826 2.644621 1.931329 2.507982 3.107116 35 H 4.933356 2.744576 2.164613 1.092171 2.154603 36 H 8.153271 5.766484 5.886863 4.952380 5.664557 37 H 8.588661 6.546970 6.816523 6.306898 7.048970 38 H 10.049012 8.333738 8.556325 8.272490 8.869295 39 H 8.581182 7.288593 6.952893 7.078244 7.222970 40 H 6.822810 5.152623 4.643094 4.617560 4.797641 41 H 3.979961 3.821844 2.729825 3.865833 3.819177 42 H 5.535994 6.119007 5.429690 6.169035 6.063396 43 H 5.047548 5.061102 4.689136 5.087620 5.353325 44 H 2.737432 1.090178 2.183709 2.824581 4.234388 45 H 3.301970 1.089541 2.177438 2.730623 4.176340 46 H 6.050633 4.215427 2.777059 2.167138 1.091028 47 H 6.849809 4.714548 3.512396 2.173207 1.092111 48 H 5.885036 4.246415 2.832494 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718347 3.028923 2.501465 3.717648 1.398531 22 C 5.973392 4.403681 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540148 4.932862 3.762615 2.453797 2.418187 25 C 4.158406 3.753223 2.486497 3.719712 1.397670 26 C 3.869845 6.254708 5.768850 10.311386 6.779079 27 C 4.880529 7.249789 6.575021 10.562597 7.396995 28 C 6.130258 8.536178 7.923466 11.900651 8.774656 29 C 6.575740 8.987570 8.560701 12.938547 9.562235 30 C 5.867738 8.211903 7.964554 12.743815 9.100191 31 C 4.528019 6.853828 6.612096 11.496479 7.769606 32 H 6.742760 7.914495 7.011104 8.798145 7.081420 33 H 5.746389 7.658072 7.228179 11.255293 8.074454 34 H 2.474106 4.225373 3.211213 7.113468 3.810180 35 H 2.119766 4.262939 4.330782 9.802265 5.703119 36 H 3.490692 1.079139 2.203808 6.596897 2.931258 37 H 4.821502 2.743982 2.723854 4.582883 2.157278 38 H 6.860834 5.069340 4.645772 2.670527 3.401931 39 H 6.182216 5.870253 4.631730 2.672863 3.401049 40 H 3.778543 4.019614 2.684242 4.593211 2.146478 41 H 4.904323 7.156603 6.307586 9.811086 6.943517 42 H 7.639392 10.053117 9.636627 13.957836 10.632572 43 H 6.506230 8.763120 8.656874 13.628137 9.867356 44 H 3.400078 5.170449 5.022238 9.879301 6.135978 45 H 2.558891 3.943966 3.543065 8.124860 4.482531 46 H 2.770012 4.799542 4.202642 8.595149 5.103876 47 H 2.686104 4.466797 4.388922 9.434083 5.580480 48 H 3.436651 5.700049 5.408250 10.257252 6.537442 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042185 9.084491 9.045286 7.945190 6.735486 27 C 8.719924 9.630796 9.394181 8.181401 7.095210 28 C 10.100113 11.012918 10.754788 9.521529 8.457585 29 C 10.849745 11.861599 11.730245 10.552630 9.408181 30 C 10.321263 11.431529 11.461757 10.378846 9.147448 31 C 8.966254 10.098741 10.187348 9.154951 7.893517 32 H 7.840303 8.276777 8.007503 7.256992 6.763323 33 H 9.082900 10.036280 10.088893 9.190228 8.144475 34 H 5.130278 6.017329 5.859948 4.746453 3.564711 35 H 6.797618 8.066598 8.396720 7.543984 6.170928 36 H 2.929311 4.245971 5.259982 5.268288 4.272704 37 H 1.084137 2.132386 3.384096 3.865752 3.395237 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285344 9.081949 8.713671 7.448308 6.463010 42 H 11.926862 12.928188 12.768844 11.571007 10.447688 43 H 11.040668 12.203088 12.317370 11.281497 10.017640 44 H 7.090710 8.244583 8.557837 7.787061 6.556674 45 H 5.413388 6.511681 6.812649 6.099670 4.913870 46 H 6.457841 7.445109 7.323659 6.167776 4.937643 47 H 6.776731 7.932033 8.084698 7.119818 5.807984 48 H 7.837832 8.941691 8.944261 7.835612 6.553097 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660979 5.655543 6.493287 7.263064 7.268232 33 H 3.139876 3.619069 4.026079 4.049344 3.616193 34 H 3.201537 3.615003 4.998084 5.879701 5.637723 35 H 2.758636 4.033982 4.985815 5.040567 4.088533 36 H 7.308523 8.324964 9.605878 10.026600 9.206676 37 H 8.337260 9.154973 10.520280 11.155482 10.503005 38 H 10.059563 10.651271 12.034945 12.853440 12.376985 39 H 8.172591 8.225682 9.514351 10.638515 10.605623 40 H 5.921382 6.165212 7.505967 8.506566 8.338145 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726120 3.969151 4.899078 4.952538 4.021220 45 H 3.460110 4.490118 5.708637 6.124915 5.416834 46 H 3.319209 3.651111 4.734089 5.440784 5.224102 47 H 4.011040 4.727887 5.640801 5.965561 5.414586 48 H 2.674017 3.196306 3.933212 4.245561 3.861649 31 32 33 34 35 31 C 0.000000 32 H 6.516389 0.000000 33 H 3.128577 4.158446 0.000000 34 H 4.437025 4.934870 4.911517 0.000000 35 H 2.822057 7.124887 4.814844 3.506071 0.000000 36 H 7.851667 8.718829 8.589381 5.264568 5.207349 37 H 9.126886 8.297983 9.263187 5.657310 6.806049 38 H 11.029171 9.025748 10.875260 7.038941 8.934042 39 H 9.456527 7.310875 9.459547 5.028768 8.083674 40 H 7.142072 6.411553 7.557794 2.781623 5.630654 41 H 3.363022 5.301001 4.159857 3.175949 4.518452 42 H 3.383933 8.049188 4.813686 6.931872 6.047469 43 H 2.131760 8.058588 4.140108 6.556103 4.556134 44 H 2.785539 5.155751 2.705619 3.635897 2.578558 45 H 4.092608 4.583712 3.796953 2.550770 3.021601 46 H 4.245171 7.382253 6.227259 2.679906 3.059485 47 H 4.435594 8.574535 6.849001 3.916085 2.519363 48 H 3.077756 7.890652 5.746826 3.777889 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318233 0.000000 38 H 4.710404 2.458445 0.000000 39 H 6.280013 4.949500 4.293819 0.000000 40 H 4.740656 4.289741 4.949694 2.472888 0.000000 41 H 8.232533 8.831808 10.124633 7.389896 5.487417 42 H 11.088045 12.237901 13.925102 11.616307 9.525983 43 H 9.708392 11.138135 13.116460 11.561539 9.251119 44 H 6.066303 7.098681 9.049536 8.302191 6.116840 45 H 4.852498 5.510506 7.327786 6.672216 4.604588 46 H 5.807951 6.890399 8.470666 6.393362 4.055635 47 H 5.354504 6.961474 8.862530 7.537733 5.147837 48 H 6.693433 8.112304 9.930211 8.103162 5.716236 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458666 5.951107 4.496248 0.000000 45 H 4.572980 7.182439 6.060080 1.771719 0.000000 46 H 3.492037 6.395909 6.057944 4.764046 4.401443 47 H 4.896175 6.880268 5.993624 4.925796 4.822365 48 H 3.557667 5.141869 4.557527 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308884 0.0724174 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5204872409 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000005 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3159 1673. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1366 735. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000153 -0.000000562 -0.000000544 2 9 0.000000068 -0.000000065 -0.000000208 3 9 0.000000755 0.000000814 0.000000353 4 8 0.000000355 0.000000181 0.000000082 5 7 -0.000000562 0.000000535 0.000000278 6 7 -0.000000029 -0.000000083 0.000000622 7 7 -0.000000637 0.000000367 0.000000700 8 7 -0.000000045 -0.000000262 -0.000000360 9 7 -0.000000314 -0.000000214 0.000000159 10 6 -0.000000514 0.000000510 0.000000815 11 6 -0.000000291 0.000000211 0.000000458 12 6 -0.000000248 -0.000000169 -0.000000015 13 6 -0.000000119 0.000000097 0.000000171 14 6 0.000000256 -0.000000074 -0.000000242 15 6 0.000000355 -0.000000053 -0.000000402 16 6 -0.000000013 -0.000000263 -0.000000335 17 6 -0.000000137 -0.000000534 -0.000000615 18 6 -0.000000182 -0.000000468 -0.000000099 19 6 -0.000000624 -0.000000023 -0.000000237 20 6 -0.000000222 -0.000000291 -0.000000357 21 6 -0.000000355 -0.000000551 -0.000000168 22 6 -0.000000337 -0.000000483 -0.000000254 23 6 -0.000000161 -0.000000321 0.000000013 24 6 -0.000000207 -0.000000076 0.000000070 25 6 0.000000176 -0.000000224 -0.000000079 26 6 0.000000326 0.000000193 0.000000068 27 6 0.000000509 0.000000404 0.000000203 28 6 0.000000467 0.000000658 0.000000342 29 6 0.000000539 0.000000515 0.000000116 30 6 0.000000380 0.000000287 0.000000091 31 6 0.000000141 0.000000256 -0.000000052 32 1 -0.000000549 0.000000450 0.000000893 33 1 -0.000000212 0.000000312 0.000000603 34 1 0.000000117 0.000000123 -0.000000009 35 1 0.000000115 -0.000000242 -0.000000292 36 1 -0.000000317 -0.000000753 -0.000000631 37 1 -0.000000489 -0.000000670 -0.000000325 38 1 -0.000000619 -0.000000548 -0.000000234 39 1 0.000000003 0.000000067 0.000000045 40 1 0.000000126 -0.000000042 -0.000000061 41 1 0.000000442 0.000000552 0.000000292 42 1 0.000000632 0.000000646 0.000000268 43 1 0.000000321 0.000000217 0.000000019 44 1 -0.000000270 -0.000000145 0.000000098 45 1 -0.000000352 -0.000000173 0.000000076 46 1 0.000000624 0.000000062 -0.000000306 47 1 0.000000621 -0.000000176 -0.000000604 48 1 0.000000630 0.000000007 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000893 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000087 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 163 DE= -3.14D-11 DEPred=-5.16D-11 R= 6.08D-01 Trust test= 6.08D-01 RLast= 9.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-8.88345786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59500 0.40500 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 -0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 0.00000 2.95486 R22 2.88266 0.00000 -0.00000 0.00000 -0.00000 2.88266 R23 2.90083 0.00000 -0.00000 0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 -0.00000 0.00000 -0.00000 2.06390 R26 2.06174 0.00000 -0.00000 0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 0.00000 2.06379 R28 2.06220 0.00000 -0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 0.00000 -0.00000 0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R41 2.04808 0.00000 -0.00000 0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 -0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R48 2.62492 0.00000 -0.00000 0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 0.00000 2.61156 R51 2.04736 0.00000 -0.00000 0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10700 A5 2.26603 -0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 -0.00000 0.00000 0.00000 1.78750 A8 1.96172 0.00000 -0.00000 0.00000 -0.00000 1.96172 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 -0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 -0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 -0.00000 0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 0.00000 -0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 -0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92414 -0.00000 0.00000 -0.00000 0.00000 1.92414 A19 1.91619 -0.00000 -0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 -0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 0.00000 -0.00000 0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 -0.00000 0.00000 1.86680 A24 1.91367 -0.00000 -0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A26 1.92729 0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 -0.00000 0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 -0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 -0.00000 0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 0.00000 -0.00000 0.00000 1.88928 A33 1.92118 -0.00000 0.00000 -0.00000 0.00000 1.92118 A34 1.92844 0.00000 -0.00000 0.00000 -0.00000 1.92844 A35 1.93297 0.00000 -0.00000 0.00000 -0.00000 1.93297 A36 1.89728 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D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 -0.00000 0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 -0.00000 0.00000 -0.00000 0.00144 D121 3.13850 0.00000 -0.00000 0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 -0.00000 0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.511263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972928 7.928240 6.664845 2 9 0 -2.016161 10.804497 2.820269 3 9 0 2.344748 9.414253 -0.075974 4 8 0 1.087836 8.427472 4.442854 5 7 0 1.127851 11.183935 5.098863 6 7 0 2.113236 10.903774 5.981205 7 7 0 2.743654 12.571539 4.596191 8 7 0 -0.486046 7.382786 6.488523 9 7 0 3.760010 4.253256 12.002150 10 6 0 3.054907 11.759074 5.639434 11 6 0 1.526662 12.177279 4.283540 12 6 0 -0.105714 10.428688 5.104397 13 6 0 -0.056817 9.192872 4.166629 14 6 0 -1.345873 8.330511 4.365779 15 6 0 -1.350989 7.105454 3.440798 16 6 0 -1.469441 7.876117 5.796970 17 6 0 -2.189783 7.236997 8.030584 18 6 0 -0.870074 7.019983 7.764929 19 6 0 2.981379 4.724858 11.288178 20 6 0 0.124261 6.439266 8.684715 21 6 0 -0.111556 6.383587 10.062096 22 6 0 0.818900 5.820967 10.917639 23 6 0 2.013428 5.307957 10.404199 24 6 0 2.263960 5.367240 9.031238 25 6 0 1.324859 5.929043 8.182998 26 6 0 0.055940 9.654894 2.717219 27 6 0 1.166456 9.314386 1.949503 28 6 0 1.262925 9.758391 0.642235 29 6 0 0.289388 10.541638 0.048764 30 6 0 -0.823595 10.889367 0.803620 31 6 0 -0.916900 10.443652 2.108419 32 1 0 3.998554 11.804354 6.164280 33 1 0 0.904238 12.576111 3.495522 34 1 0 0.953517 8.014717 5.316067 35 1 0 -2.208337 8.957912 4.130488 36 1 0 -2.739644 7.013113 8.931733 37 1 0 -1.023449 6.799400 10.475500 38 1 0 0.630581 5.783609 11.984243 39 1 0 3.191662 4.971030 8.634996 40 1 0 1.514411 5.970944 7.117702 41 1 0 1.950184 8.707168 2.381137 42 1 0 0.405465 10.868384 -0.977347 43 1 0 -1.620079 11.499973 0.395490 44 1 0 -0.926511 11.086824 4.818675 45 1 0 -0.258418 10.105040 6.133490 46 1 0 -0.459409 6.501151 3.614707 47 1 0 -2.233397 6.489503 3.626986 48 1 0 -1.363252 7.411803 2.393485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895817 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655780 4.232945 4.793053 0.000000 5 N 5.465184 3.901381 5.602816 2.833732 0.000000 6 N 5.932136 5.201278 6.241930 3.090314 1.352036 7 N 7.649763 5.378864 5.653026 4.465259 2.188366 8 N 2.552095 5.244563 7.431882 2.784464 4.357126 9 N 9.344773 12.672405 13.210599 9.039223 10.130051 10 C 7.215369 5.880021 6.218392 4.049783 2.082438 11 C 6.631083 4.071522 5.225796 3.778757 1.345561 12 C 4.111953 3.001380 5.819801 2.422202 1.446413 13 C 4.042782 2.872116 4.880184 1.404410 2.497364 14 C 2.845143 2.993074 5.875742 2.436859 3.846914 15 C 3.701640 3.809255 5.599706 2.949528 5.052507 16 C 1.736778 4.211301 7.169753 2.945724 4.263207 17 C 1.719412 6.317007 9.540371 5.003182 5.931273 18 C 2.541084 6.331328 8.806098 4.104951 5.332739 19 C 8.190887 11.560402 12.310145 8.009577 9.135801 20 C 3.986163 7.617636 9.514766 4.782764 6.031369 21 C 4.702628 8.695747 10.862726 6.098516 7.015209 22 C 6.074934 9.921721 11.666166 6.984916 7.919282 23 C 6.761094 10.196349 11.260793 6.791593 7.966050 24 C 6.291545 9.298351 9.966250 5.639287 7.112542 25 C 4.977203 7.980685 9.022055 4.504111 6.096277 26 C 5.266795 2.371879 3.619181 2.355671 3.026414 27 C 6.425757 3.620458 2.345400 2.647564 3.662673 28 C 7.587077 4.073153 1.343352 4.030720 4.681020 29 C 7.825924 3.614678 2.347564 4.941177 5.159366 30 C 6.909549 2.344417 3.603893 4.791505 4.726947 31 C 5.596031 1.358424 4.058273 3.678795 3.697537 32 H 7.992270 6.954058 6.883925 4.779008 3.124255 33 H 6.832257 3.481855 4.982770 4.259383 2.135149 34 H 4.152548 4.778166 5.741805 0.975147 3.181432 35 H 2.840386 2.272329 6.215557 3.353162 4.125903 36 H 2.455740 7.228278 10.618629 6.066305 6.858874 37 H 4.426719 8.696484 11.380501 6.595526 7.263640 38 H 6.773530 10.779284 12.710970 8.004477 8.764659 39 H 7.115388 9.744834 9.815318 5.826416 7.440681 40 H 4.916533 7.368589 8.018405 3.656681 5.603608 41 H 6.572208 4.508162 2.587091 2.252232 3.767843 42 H 8.857827 4.504470 2.586076 5.983499 6.127132 43 H 7.341137 2.553453 4.504704 5.757970 5.456438 44 H 4.191995 2.293615 6.120148 3.357229 2.075654 45 H 3.519853 3.815277 6.768390 2.735852 2.038678 46 H 4.202107 4.644716 5.474539 2.605860 5.162419 47 H 3.441723 4.395129 6.574609 3.930898 5.958364 48 H 4.593722 3.481208 4.884393 3.352511 5.268172 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405791 6.398050 0.000000 9 N 9.121021 11.183695 7.630402 0.000000 10 C 1.317228 1.358431 5.693083 9.865020 0.000000 11 C 2.201807 1.316914 5.648018 11.285164 2.085396 12 C 2.432743 3.601248 3.367190 10.032884 3.470694 13 C 3.305904 4.409371 2.975204 10.018152 4.293876 14 C 4.603989 5.896069 2.478614 10.050284 5.722246 15 C 5.734262 6.926696 3.180199 10.370829 6.775108 16 C 4.694276 6.421762 1.299494 8.886875 5.964218 17 C 6.013417 8.036865 2.302591 7.750876 7.326223 18 C 5.212067 7.343004 1.381418 6.859045 6.510161 19 C 8.191253 10.315503 6.490324 1.156906 9.021857 20 C 5.585411 7.821894 2.466975 5.385414 6.794320 21 C 6.483476 8.736080 3.729486 4.826090 7.647372 22 C 7.202681 9.446460 4.874345 3.504855 8.253501 23 C 7.133442 9.328762 5.087711 2.591600 8.087309 24 C 6.322865 8.473587 4.253277 3.507911 7.279112 25 C 5.497034 7.681206 2.874717 4.829507 6.591817 26 C 4.055339 4.388753 4.436097 11.362560 4.686226 27 C 4.435896 4.483476 5.202360 11.549774 4.812311 28 C 5.526259 5.073473 6.548395 12.868163 5.673264 29 C 6.217027 5.551847 7.214578 13.945336 6.354985 30 C 5.952527 5.471615 6.687912 13.800525 6.259734 31 C 4.938817 4.910862 5.360955 12.573003 5.474820 32 H 2.097375 2.149941 6.306111 9.547602 1.080732 33 H 3.230636 2.143583 6.153175 12.238794 3.144724 34 H 3.183396 4.948479 1.961207 8.168763 4.305881 35 H 5.087979 6.147959 3.317775 10.941573 6.150217 36 H 6.884279 8.930822 3.344343 7.699985 8.181698 37 H 6.847143 9.059521 4.065111 5.629830 8.038587 38 H 8.028127 10.253018 5.831566 3.483623 9.046554 39 H 6.588099 8.618607 4.893818 3.489405 7.420891 40 H 5.097356 7.171954 2.528042 5.643669 6.169348 41 H 4.220446 4.524315 4.955787 10.755310 4.599027 42 H 7.165137 6.279506 8.287545 14.949256 7.182943 43 H 6.744873 6.151123 7.440585 14.702885 7.030048 44 H 3.259608 3.965349 4.086844 10.966469 4.120347 45 H 2.507172 4.178438 2.754728 9.210445 3.736046 46 H 5.621557 6.933436 3.006129 9.654312 6.640458 47 H 6.627319 7.918432 3.469810 10.538743 7.732043 48 H 6.095209 6.952803 4.188038 11.338019 6.996790 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380497 1.552108 0.000000 14 C 4.801650 2.546742 1.563647 0.000000 15 C 5.891901 3.919458 2.561059 1.535051 0.000000 16 C 5.455923 2.975739 2.527323 1.506668 2.481833 17 C 7.229017 4.805497 4.827540 3.916472 4.667656 18 C 6.667992 4.391121 4.281425 3.673974 4.351630 19 C 10.330524 8.961192 8.939253 8.924430 9.274590 20 C 7.366265 5.365356 5.294170 4.938756 5.488063 21 C 8.345199 6.398566 6.530820 6.145086 6.774870 22 C 9.214928 7.475278 7.596892 7.342406 7.890595 23 C 9.213414 7.668151 7.634511 7.542099 7.939726 24 C 8.334319 6.830350 6.609530 6.601392 6.880572 25 C 7.367968 5.636588 5.356569 5.241281 5.570688 26 C 3.313428 2.514658 1.525440 2.537089 3.000444 27 C 3.711285 3.579587 2.535115 3.621905 3.666179 28 C 4.379461 4.715226 3.805638 4.765443 4.658602 29 C 4.705262 5.072306 4.346934 5.118571 5.099420 30 C 4.392297 4.384549 3.843940 4.416955 4.642289 31 C 3.702379 3.103890 2.557425 3.121707 3.620391 32 H 3.128339 4.456548 5.220774 6.623072 7.623295 33 H 1.080486 2.867038 3.580547 4.883181 5.917527 34 H 4.326839 2.644623 1.931329 2.507981 3.107112 35 H 4.933352 2.744577 2.164613 1.092171 2.154603 36 H 8.153261 5.766475 5.886860 4.952380 5.664561 37 H 8.588656 6.546962 6.816520 6.306897 7.048970 38 H 10.049020 8.333736 8.556324 8.272489 8.869292 39 H 8.581224 7.288610 6.952903 7.078244 7.222959 40 H 6.822846 5.152638 4.643104 4.617560 4.797630 41 H 3.979973 3.821844 2.729825 3.865833 3.819177 42 H 5.535994 6.119008 5.429690 6.169034 6.063397 43 H 5.047539 5.061103 4.689136 5.087619 5.353327 44 H 2.737429 1.090178 2.183709 2.824577 4.234386 45 H 3.301969 1.089541 2.177438 2.730625 4.176340 46 H 6.050640 4.215426 2.777060 2.167138 1.091028 47 H 6.849811 4.714547 3.512396 2.173207 1.092111 48 H 5.885038 4.246415 2.832494 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739095 6.607849 5.702155 0.000000 20 C 3.597708 2.533587 1.473751 4.228514 0.000000 21 C 4.718347 3.028923 2.501465 3.717648 1.398531 22 C 5.973391 4.403680 3.772249 2.452563 2.418836 23 C 6.320790 5.198290 4.267478 1.434696 2.793821 24 C 5.540148 4.932862 3.762615 2.453797 2.418187 25 C 4.158406 3.753223 2.486497 3.719712 1.397670 26 C 3.869845 6.254706 5.768850 10.311391 6.779081 27 C 4.880530 7.249788 6.575023 10.562603 7.396998 28 C 6.130258 8.536177 7.923467 11.900657 8.774659 29 C 6.575739 8.987568 8.560701 12.938553 9.562236 30 C 5.867737 8.211899 7.964554 12.743820 9.100192 31 C 4.528017 6.853824 6.612095 11.496484 7.769607 32 H 6.742768 7.914503 7.011122 8.798195 7.081448 33 H 5.746386 7.658060 7.228179 11.255317 8.074463 34 H 2.474106 4.225374 3.211215 7.113473 3.810183 35 H 2.119766 4.262938 4.330782 9.802266 5.703120 36 H 3.490692 1.079139 2.203808 6.596896 2.931257 37 H 4.821501 2.743982 2.723853 4.582883 2.157278 38 H 6.860833 5.069340 4.645772 2.670526 3.401930 39 H 6.182216 5.870252 4.631730 2.672863 3.401049 40 H 3.778544 4.019613 2.684242 4.593211 2.146478 41 H 4.904324 7.156604 6.307588 9.811092 6.943520 42 H 7.639392 10.053115 9.636627 13.957842 10.632573 43 H 6.506228 8.763115 8.656873 13.628142 9.867357 44 H 3.400069 5.170434 5.022230 9.879306 6.135975 45 H 2.558890 3.943958 3.543063 8.124866 4.482532 46 H 2.770012 4.799545 4.202639 8.595138 5.103869 47 H 2.686105 4.466802 4.388921 9.434072 5.580475 48 H 3.436651 5.700052 5.408249 10.257244 6.537438 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042184 9.084492 9.045290 7.945198 6.735493 27 C 8.719924 9.630797 9.394186 8.181409 7.095217 28 C 10.100113 11.012920 10.754792 9.521536 8.457592 29 C 10.849744 11.861600 11.730249 10.552638 9.408188 30 C 10.321261 11.431529 11.461761 10.378853 9.147453 31 C 8.966252 10.098741 10.187352 9.154958 7.893522 32 H 7.840325 8.276807 8.007547 7.257045 6.763368 33 H 9.082901 10.036288 10.088914 9.190257 8.144499 34 H 5.130278 6.017331 5.859952 4.746460 3.564719 35 H 6.797618 8.066598 8.396721 7.543985 6.170929 36 H 2.929312 4.245971 5.259981 5.268287 4.272703 37 H 1.084137 2.132386 3.384096 3.865752 3.395237 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285345 9.081951 8.713677 7.448317 6.463018 42 H 11.926862 12.928189 12.768849 11.571014 10.447694 43 H 11.040667 12.203088 12.317373 11.281503 10.017645 44 H 7.090702 8.244579 8.557840 7.787069 6.556680 45 H 5.413384 6.511680 6.812653 6.099679 4.913878 46 H 6.457836 7.445103 7.323649 6.167764 4.937632 47 H 6.776730 7.932029 8.084688 7.119806 5.807973 48 H 7.837829 8.941686 8.944254 7.835603 6.553089 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660972 5.655534 6.493274 7.263050 7.268219 33 H 3.139884 3.619085 4.026096 4.049353 3.616193 34 H 3.201537 3.615002 4.998084 5.879701 5.637723 35 H 2.758634 4.033980 4.985813 5.040564 4.088530 36 H 7.308521 8.324963 9.605877 10.026597 9.206672 37 H 8.337257 9.154970 10.520277 11.155478 10.503001 38 H 10.059562 10.651271 12.034945 12.853439 12.376984 39 H 8.172601 8.225693 9.514361 10.638525 10.605633 40 H 5.921392 6.165223 7.505976 8.506574 8.338153 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726123 3.969155 4.899083 4.952543 4.021224 45 H 3.460110 4.490117 5.708637 6.124916 5.416836 46 H 3.319211 3.651114 4.734093 5.440788 5.224105 47 H 4.011041 4.727887 5.640801 5.965561 5.414586 48 H 2.674017 3.196305 3.933212 4.245562 3.861651 31 32 33 34 35 31 C 0.000000 32 H 6.516380 0.000000 33 H 3.128574 4.158446 0.000000 34 H 4.437025 4.934882 4.911530 0.000000 35 H 2.822055 7.124888 4.814838 3.506071 0.000000 36 H 7.851662 8.718835 8.589365 5.264569 5.207349 37 H 9.126881 8.297993 9.263177 5.657308 6.806049 38 H 11.029170 9.025773 10.875263 7.038941 8.934043 39 H 9.456536 7.310939 9.459585 5.028777 8.083675 40 H 7.142080 6.411604 7.557826 2.781636 5.630655 41 H 3.363022 5.300996 4.159877 3.175949 4.518451 42 H 3.383933 8.049172 4.813695 6.931872 6.047466 43 H 2.131760 8.058574 4.140102 6.556103 4.556131 44 H 2.785543 5.155751 2.705614 3.635897 2.578555 45 H 4.092610 4.583713 3.796951 2.550768 3.021606 46 H 4.245175 7.382257 6.227268 2.679901 3.059485 47 H 4.435595 8.574539 6.849002 3.916082 2.519362 48 H 3.077759 7.890650 5.746831 3.777884 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318235 0.000000 38 H 4.710405 2.458445 0.000000 39 H 6.280011 4.949500 4.293819 0.000000 40 H 4.740654 4.289741 4.949694 2.472888 0.000000 41 H 8.232534 8.831805 10.124633 7.389908 5.487429 42 H 11.088043 12.237898 13.925101 11.616317 9.525992 43 H 9.708387 11.138131 13.116458 11.561548 9.251126 44 H 6.066285 7.098667 9.049530 8.302204 6.116851 45 H 4.852489 5.510497 7.327782 6.672228 4.604601 46 H 5.807955 6.890398 8.470660 6.393347 4.055621 47 H 5.354511 6.961476 8.862528 7.537717 5.147822 48 H 6.693437 8.112304 9.930208 8.103151 5.716227 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458669 5.951113 4.496253 0.000000 45 H 4.572978 7.182440 6.060083 1.771719 0.000000 46 H 3.492040 6.395912 6.057948 4.764044 4.401441 47 H 4.896175 6.880268 5.993625 4.925793 4.822366 48 H 3.557664 5.141870 4.557530 4.424711 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308886 0.0724172 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5201143006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000008 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1652 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2446 96. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000316 -0.000000614 -0.000000530 2 9 0.000000024 -0.000000027 -0.000000188 3 9 0.000000782 0.000000796 0.000000327 4 8 0.000000326 0.000000129 0.000000137 5 7 -0.000000502 0.000000121 0.000000482 6 7 -0.000000464 0.000000406 0.000000491 7 7 0.000000017 0.000000357 0.000000697 8 7 -0.000000133 -0.000000072 -0.000000353 9 7 -0.000000424 -0.000000075 0.000000032 10 6 -0.000000489 0.000000427 0.000000744 11 6 -0.000000685 -0.000000013 0.000000746 12 6 0.000000029 -0.000000005 0.000000013 13 6 -0.000000169 0.000000145 0.000000166 14 6 0.000000258 -0.000000009 -0.000000290 15 6 0.000000331 -0.000000064 -0.000000372 16 6 0.000000284 -0.000000439 -0.000000186 17 6 -0.000000219 -0.000000606 -0.000000585 18 6 -0.000000081 -0.000000426 -0.000000360 19 6 -0.000000219 -0.000000320 0.000000144 20 6 -0.000000245 -0.000000323 -0.000000269 21 6 -0.000000415 -0.000000596 -0.000000213 22 6 -0.000000630 -0.000000401 -0.000000188 23 6 -0.000000228 -0.000000269 -0.000000017 24 6 -0.000000121 -0.000000011 -0.000000185 25 6 0.000000110 -0.000000121 -0.000000186 26 6 0.000000356 0.000000164 0.000000064 27 6 0.000000451 0.000000402 0.000000227 28 6 0.000000404 0.000000675 0.000000377 29 6 0.000000568 0.000000506 0.000000111 30 6 0.000000381 0.000000299 0.000000095 31 6 0.000000244 0.000000191 -0.000000064 32 1 -0.000000579 0.000000466 0.000000858 33 1 -0.000000281 0.000000400 0.000000407 34 1 0.000000118 0.000000161 -0.000000061 35 1 0.000000102 -0.000000241 -0.000000292 36 1 -0.000000328 -0.000000772 -0.000000635 37 1 -0.000000492 -0.000000749 -0.000000334 38 1 -0.000000623 -0.000000616 -0.000000186 39 1 0.000000104 0.000000109 0.000000056 40 1 0.000000154 0.000000002 -0.000000011 41 1 0.000000430 0.000000547 0.000000283 42 1 0.000000631 0.000000652 0.000000266 43 1 0.000000313 0.000000244 0.000000019 44 1 -0.000000264 -0.000000159 0.000000092 45 1 -0.000000379 -0.000000164 0.000000002 46 1 0.000000621 0.000000065 -0.000000309 47 1 0.000000620 -0.000000183 -0.000000608 48 1 0.000000626 0.000000008 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000858 RMS 0.000000380 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 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 164 DE= -1.82D-11 DEPred=-1.51D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.64793742D-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: 0.41156 0.58844 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 -0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 -0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 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 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.493931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972932 7.928233 6.664843 2 9 0 -2.016162 10.804500 2.820269 3 9 0 2.344745 9.414251 -0.075975 4 8 0 1.087833 8.427471 4.442852 5 7 0 1.127853 11.183930 5.098866 6 7 0 2.113234 10.903767 5.981213 7 7 0 2.743666 12.571524 4.596195 8 7 0 -0.486048 7.382788 6.488522 9 7 0 3.760017 4.253272 12.002151 10 6 0 3.054911 11.759061 5.639442 11 6 0 1.526672 12.177271 4.283542 12 6 0 -0.105714 10.428687 5.104397 13 6 0 -0.056819 9.192872 4.166628 14 6 0 -1.345876 8.330513 4.365779 15 6 0 -1.350995 7.105457 3.440796 16 6 0 -1.469443 7.876117 5.796969 17 6 0 -2.189785 7.236990 8.030581 18 6 0 -0.870076 7.019981 7.764927 19 6 0 2.981384 4.724870 11.288178 20 6 0 0.124261 6.439267 8.684714 21 6 0 -0.111560 6.383580 10.062094 22 6 0 0.818899 5.820965 10.917638 23 6 0 2.013431 5.307965 10.404199 24 6 0 2.263967 5.367256 9.031239 25 6 0 1.324864 5.929055 8.182998 26 6 0 0.055938 9.654895 2.717219 27 6 0 1.166453 9.314385 1.949502 28 6 0 1.262923 9.758390 0.642234 29 6 0 0.289387 10.541638 0.048764 30 6 0 -0.823596 10.889369 0.803620 31 6 0 -0.916900 10.443653 2.108419 32 1 0 3.998556 11.804338 6.164291 33 1 0 0.904252 12.576103 3.495521 34 1 0 0.953514 8.014717 5.316067 35 1 0 -2.208339 8.957915 4.130489 36 1 0 -2.739647 7.013104 8.931729 37 1 0 -1.023457 6.799386 10.475497 38 1 0 0.630577 5.783601 11.984241 39 1 0 3.191673 4.971054 8.634997 40 1 0 1.514418 5.970961 7.117703 41 1 0 1.950181 8.707165 2.381136 42 1 0 0.405464 10.868386 -0.977347 43 1 0 -1.620078 11.499976 0.395490 44 1 0 -0.926509 11.086827 4.818673 45 1 0 -0.258422 10.105040 6.133490 46 1 0 -0.459415 6.501153 3.614703 47 1 0 -2.233403 6.489505 3.626985 48 1 0 -1.363259 7.411806 2.393483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895821 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655781 4.232945 4.793053 0.000000 5 N 5.465189 3.901385 5.602818 2.833730 0.000000 6 N 5.932136 5.201281 6.241937 3.090314 1.352036 7 N 7.649768 5.378870 5.653025 4.465252 2.188366 8 N 2.552095 5.244563 7.431881 2.784462 4.357121 9 N 9.344773 12.672402 13.210594 9.039220 10.130037 10 C 7.215371 5.880025 6.218396 4.049779 2.082438 11 C 6.631089 4.071527 5.225793 3.778751 1.345561 12 C 4.111958 3.001380 5.819801 2.422203 1.446413 13 C 4.042784 2.872116 4.880184 1.404410 2.497364 14 C 2.845143 2.993074 5.875742 2.436859 3.846913 15 C 3.701637 3.809254 5.599705 2.949529 5.052507 16 C 1.736778 4.211302 7.169753 2.945723 4.263206 17 C 1.719412 6.317010 9.540371 5.003182 5.931274 18 C 2.541084 6.331330 8.806097 4.104950 5.332736 19 C 8.190887 11.560399 12.310140 8.009573 9.135787 20 C 3.986164 7.617636 9.514764 4.782762 6.031362 21 C 4.702629 8.695749 10.862726 6.098517 7.015207 22 C 6.074934 9.921722 11.666166 6.984916 7.919277 23 C 6.761095 10.196347 11.260789 6.791590 7.966038 24 C 6.291545 9.298347 9.966244 5.639282 7.112525 25 C 4.977204 7.980682 9.022050 4.504105 6.096261 26 C 5.266797 2.371879 3.619181 2.355671 3.026416 27 C 6.425758 3.620458 2.345400 2.647564 3.662674 28 C 7.587078 4.073153 1.343352 4.030720 4.681023 29 C 7.825926 3.614677 2.347564 4.941177 5.159370 30 C 6.909552 2.344417 3.603893 4.791505 4.726951 31 C 5.596035 1.358424 4.058273 3.678795 3.697540 32 H 7.992270 6.954062 6.883932 4.779005 3.124255 33 H 6.832266 3.481862 4.982762 4.259377 2.135149 34 H 4.152548 4.778166 5.741805 0.975147 3.181428 35 H 2.840386 2.272330 6.215558 3.353162 4.125904 36 H 2.455740 7.228282 10.618628 6.066305 6.858876 37 H 4.426719 8.696489 11.380503 6.595530 7.263644 38 H 6.773530 10.779286 12.710971 8.004478 8.764657 39 H 7.115389 9.744829 9.815310 5.826408 7.440658 40 H 4.916534 7.368584 8.018397 3.656671 5.603587 41 H 6.572208 4.508162 2.587091 2.252232 3.767844 42 H 8.857829 4.504470 2.586076 5.983499 6.127135 43 H 7.341141 2.553453 4.504704 5.757970 5.456442 44 H 4.192005 2.293615 6.120146 3.357229 2.075654 45 H 3.519857 3.815275 6.768391 2.735854 2.038678 46 H 4.202104 4.644715 5.474536 2.605861 5.162418 47 H 3.441717 4.395129 6.574609 3.930898 5.958364 48 H 4.593719 3.481206 4.884393 3.352513 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405783 6.398042 0.000000 9 N 9.121002 11.183670 7.630402 0.000000 10 C 1.317228 1.358431 5.693074 9.864994 0.000000 11 C 2.201806 1.316914 5.648012 11.285145 2.085396 12 C 2.432743 3.601248 3.367189 10.032878 3.470694 13 C 3.305905 4.409369 2.975203 10.018148 4.293875 14 C 4.603988 5.896068 2.478614 10.050284 5.722244 15 C 5.734262 6.926694 3.180201 10.370833 6.775107 16 C 4.694272 6.421760 1.299494 8.886875 5.964214 17 C 6.013413 8.036865 2.302591 7.750876 7.326221 18 C 5.212060 7.342998 1.381418 6.859045 6.510152 19 C 8.191235 10.315480 6.490324 1.156906 9.021832 20 C 5.585400 7.821882 2.466975 5.385414 6.794306 21 C 6.483470 8.736075 3.729487 4.826090 7.647364 22 C 7.202671 9.446450 4.874345 3.504855 8.253489 23 C 7.133426 9.328742 5.087711 2.591600 8.087287 24 C 6.322843 8.473559 4.253277 3.507911 7.279083 25 C 5.497013 7.681182 2.874716 4.829507 6.591791 26 C 4.055343 4.388754 4.436096 11.362556 4.686228 27 C 4.435901 4.483474 5.202359 11.549770 4.812314 28 C 5.526265 5.073473 6.548394 12.868159 5.673270 29 C 6.217033 5.551851 7.214577 13.945332 6.354991 30 C 5.952533 5.471620 6.687912 13.800521 6.259740 31 C 4.938821 4.910867 5.360955 12.572999 5.474825 32 H 2.097375 2.149941 6.306100 9.547570 1.080732 33 H 3.230636 2.143583 6.153171 12.238777 3.144724 34 H 3.183392 4.948470 1.961205 8.168760 4.305874 35 H 5.087978 6.147960 3.317775 10.941572 6.150216 36 H 6.884276 8.930823 3.344343 7.699986 8.181696 37 H 6.847143 9.059525 4.065112 5.629830 8.038587 38 H 8.028120 10.253012 5.831567 3.483623 9.046545 39 H 6.588071 8.618572 4.893817 3.489405 7.420855 40 H 5.097330 7.171924 2.528041 5.643669 6.169317 41 H 4.220450 4.524310 4.955786 10.755306 4.599028 42 H 7.165144 6.279510 8.287545 14.949251 7.182950 43 H 6.744878 6.151130 7.440585 14.702881 7.030055 44 H 3.259608 3.965350 4.086845 10.966465 4.120347 45 H 2.507171 4.178439 2.754726 9.210441 3.736046 46 H 5.621557 6.933431 3.006132 9.654318 6.640455 47 H 6.627318 7.918430 3.469812 10.538748 7.732041 48 H 6.095211 6.952802 4.188041 11.338024 6.996791 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380495 1.552108 0.000000 14 C 4.801649 2.546742 1.563647 0.000000 15 C 5.891900 3.919458 2.561060 1.535051 0.000000 16 C 5.455922 2.975740 2.527323 1.506669 2.481833 17 C 7.229020 4.805501 4.827541 3.916472 4.667654 18 C 6.667989 4.391121 4.281424 3.673975 4.351631 19 C 10.330507 8.961186 8.939250 8.924430 9.274594 20 C 7.366258 5.365355 5.294169 4.938756 5.488065 21 C 8.345197 6.398569 6.530821 6.145087 6.774872 22 C 9.214922 7.475278 7.596892 7.342407 7.890597 23 C 9.213399 7.668146 7.634508 7.542099 7.939730 24 C 8.334298 6.830342 6.609525 6.601392 6.880577 25 C 7.367950 5.636580 5.356564 5.241280 5.570693 26 C 3.313428 2.514658 1.525440 2.537089 3.000443 27 C 3.711282 3.579587 2.535115 3.621905 3.666179 28 C 4.379460 4.715227 3.805638 4.765443 4.658602 29 C 4.705264 5.072306 4.346934 5.118572 5.099420 30 C 4.392301 4.384549 3.843940 4.416956 4.642288 31 C 3.702382 3.103890 2.557425 3.121707 3.620390 32 H 3.128339 4.456548 5.220773 6.623070 7.623293 33 H 1.080487 2.867039 3.580544 4.883182 5.917526 34 H 4.326832 2.644622 1.931329 2.507981 3.107114 35 H 4.933354 2.744577 2.164613 1.092171 2.154603 36 H 8.153265 5.766479 5.886862 4.952380 5.664559 37 H 8.588661 6.546969 6.816523 6.306898 7.048970 38 H 10.049017 8.333738 8.556325 8.272490 8.869293 39 H 8.581197 7.288598 6.952896 7.078244 7.222965 40 H 6.822822 5.152626 4.643096 4.617560 4.797637 41 H 3.979968 3.821844 2.729825 3.865833 3.819177 42 H 5.535996 6.119008 5.429691 6.169034 6.063396 43 H 5.047545 5.061103 4.689136 5.087620 5.353326 44 H 2.737430 1.090178 2.183709 2.824579 4.234387 45 H 3.301970 1.089541 2.177438 2.730623 4.176339 46 H 6.050636 4.215426 2.777059 2.167138 1.091028 47 H 6.849810 4.714548 3.512396 2.173207 1.092111 48 H 5.885038 4.246415 2.832494 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607850 5.702155 0.000000 20 C 3.597708 2.533587 1.473751 4.228514 0.000000 21 C 4.718348 3.028923 2.501465 3.717648 1.398531 22 C 5.973392 4.403681 3.772249 2.452563 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540148 4.932862 3.762615 2.453797 2.418187 25 C 4.158406 3.753223 2.486497 3.719712 1.397670 26 C 3.869845 6.254707 5.768850 10.311387 6.779080 27 C 4.880529 7.249789 6.575022 10.562599 7.396996 28 C 6.130258 8.536177 7.923466 11.900653 8.774657 29 C 6.575739 8.987569 8.560701 12.938549 9.562235 30 C 5.867737 8.211901 7.964554 12.743817 9.100191 31 C 4.528018 6.853826 6.612096 11.496481 7.769606 32 H 6.742763 7.914497 7.011111 8.798165 7.081432 33 H 5.746387 7.658066 7.228179 11.255303 8.074458 34 H 2.474106 4.225373 3.211214 7.113470 3.810182 35 H 2.119766 4.262938 4.330782 9.802265 5.703119 36 H 3.490692 1.079139 2.203808 6.596897 2.931258 37 H 4.821502 2.743982 2.723854 4.582883 2.157278 38 H 6.860834 5.069340 4.645772 2.670526 3.401930 39 H 6.182216 5.870253 4.631730 2.672863 3.401049 40 H 3.778543 4.019615 2.684242 4.593211 2.146479 41 H 4.904323 7.156603 6.307587 9.811088 6.943518 42 H 7.639392 10.053116 9.636627 13.957838 10.632572 43 H 6.506229 8.763118 8.656874 13.628139 9.867357 44 H 3.400073 5.170442 5.022234 9.879302 6.135976 45 H 2.558890 3.943961 3.543063 8.124862 4.482531 46 H 2.770012 4.799544 4.202640 8.595144 5.103873 47 H 2.686104 4.466799 4.388921 9.434077 5.580477 48 H 3.436651 5.700051 5.408250 10.257248 6.537440 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042185 9.084492 9.045288 7.945193 6.735488 27 C 8.719925 9.630797 9.394183 8.181404 7.095212 28 C 10.100114 11.012919 10.754789 9.521531 8.457587 29 C 10.849746 11.861600 11.730247 10.552633 9.408183 30 C 10.321263 11.431529 11.461758 10.378848 9.147449 31 C 8.966254 10.098742 10.187350 9.154953 7.893518 32 H 7.840314 8.276791 8.007521 7.257011 6.763339 33 H 9.082901 10.036284 10.088902 9.190238 8.144484 34 H 5.130279 6.017330 5.859950 4.746455 3.564714 35 H 6.797618 8.066598 8.396720 7.543984 6.170928 36 H 2.929311 4.245971 5.259982 5.268289 4.272705 37 H 1.084137 2.132386 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285345 9.081950 8.713673 7.448311 6.463013 42 H 11.926863 12.928188 12.768846 11.571009 10.447690 43 H 11.040668 12.203088 12.317371 11.281499 10.017641 44 H 7.090707 8.244581 8.557837 7.787062 6.556674 45 H 5.413387 6.511681 6.812650 6.099672 4.913872 46 H 6.457838 7.445106 7.323655 6.167770 4.937638 47 H 6.776729 7.932030 8.084693 7.119813 5.807979 48 H 7.837830 8.941689 8.944257 7.835608 6.553094 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660975 5.655538 6.493281 7.263058 7.268226 33 H 3.139881 3.619079 4.026090 4.049351 3.616195 34 H 3.201537 3.615002 4.998084 5.879700 5.637723 35 H 2.758635 4.033981 4.985814 5.040566 4.088532 36 H 7.308522 8.324963 9.605878 10.026598 9.206674 37 H 8.337260 9.154973 10.520280 11.155482 10.503005 38 H 10.059563 10.651271 12.034946 12.853440 12.376985 39 H 8.172594 8.225685 9.514353 10.638518 10.605626 40 H 5.921385 6.165215 7.505969 8.506568 8.338147 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726122 3.969153 4.899080 4.952541 4.021222 45 H 3.460110 4.490118 5.708637 6.124916 5.416835 46 H 3.319210 3.651112 4.734090 5.440785 5.224103 47 H 4.011041 4.727887 5.640801 5.965561 5.414587 48 H 2.674018 3.196306 3.933212 4.245562 3.861651 31 32 33 34 35 31 C 0.000000 32 H 6.516385 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934875 4.911524 0.000000 35 H 2.822057 7.124887 4.814842 3.506071 0.000000 36 H 7.851665 8.718831 8.589373 5.264568 5.207349 37 H 9.126886 8.297991 9.263185 5.657311 6.806050 38 H 11.029172 9.025761 10.875263 7.038942 8.934043 39 H 9.456529 7.310897 9.459560 5.028770 8.083673 40 H 7.142074 6.411569 7.557805 2.781626 5.630654 41 H 3.363022 5.300998 4.159868 3.175949 4.518451 42 H 3.383933 8.049181 4.813693 6.931872 6.047468 43 H 2.131760 8.058582 4.140107 6.556103 4.556133 44 H 2.785541 5.155751 2.705617 3.635897 2.578556 45 H 4.092609 4.583713 3.796952 2.550769 3.021603 46 H 4.245173 7.382254 6.227264 2.679904 3.059485 47 H 4.435596 8.574536 6.849003 3.916083 2.519363 48 H 3.077758 7.890651 5.746830 3.777887 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318233 0.000000 38 H 4.710404 2.458445 0.000000 39 H 6.280013 4.949500 4.293819 0.000000 40 H 4.740656 4.289741 4.949694 2.472888 0.000000 41 H 8.232533 8.831808 10.124634 7.389899 5.487420 42 H 11.088044 12.237901 13.925102 11.616309 9.525985 43 H 9.708390 11.138135 13.116460 11.561542 9.251121 44 H 6.066294 7.098677 9.049535 8.302194 6.116841 45 H 4.852493 5.510504 7.327785 6.672219 4.604590 46 H 5.807953 6.890398 8.470663 6.393356 4.055630 47 H 5.354507 6.961474 8.862528 7.537727 5.147831 48 H 6.693434 8.112304 9.930209 8.103158 5.716233 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458667 5.951111 4.496251 0.000000 45 H 4.572979 7.182440 6.060082 1.771719 0.000000 46 H 3.492038 6.395910 6.057946 4.764045 4.401441 47 H 4.896175 6.880268 5.993625 4.925795 4.822365 48 H 3.557666 5.141870 4.557529 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308885 0.0724173 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5203431467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000002 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2387. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3325 1986. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1112 589. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000300 -0.000000549 -0.000000517 2 9 0.000000004 -0.000000038 -0.000000168 3 9 0.000000776 0.000000812 0.000000339 4 8 0.000000265 0.000000162 0.000000148 5 7 -0.000000383 0.000000050 0.000000686 6 7 -0.000000582 0.000000368 0.000000129 7 7 0.000000059 0.000000639 0.000000934 8 7 -0.000000183 -0.000000148 -0.000000341 9 7 -0.000000438 -0.000000134 0.000000039 10 6 -0.000000455 0.000000333 0.000000761 11 6 -0.000000812 -0.000000233 0.000000662 12 6 0.000000097 0.000000116 0.000000060 13 6 -0.000000090 0.000000151 0.000000113 14 6 0.000000213 -0.000000065 -0.000000314 15 6 0.000000385 -0.000000050 -0.000000369 16 6 0.000000342 -0.000000490 -0.000000144 17 6 -0.000000239 -0.000000568 -0.000000514 18 6 -0.000000043 -0.000000373 -0.000000523 19 6 -0.000000287 -0.000000230 0.000000066 20 6 -0.000000222 -0.000000328 -0.000000222 21 6 -0.000000383 -0.000000531 -0.000000185 22 6 -0.000000510 -0.000000404 -0.000000211 23 6 -0.000000239 -0.000000290 0.000000004 24 6 -0.000000146 -0.000000088 -0.000000094 25 6 0.000000084 -0.000000160 -0.000000204 26 6 0.000000343 0.000000166 0.000000078 27 6 0.000000430 0.000000437 0.000000238 28 6 0.000000426 0.000000661 0.000000373 29 6 0.000000568 0.000000504 0.000000125 30 6 0.000000365 0.000000293 0.000000077 31 6 0.000000290 0.000000150 -0.000000048 32 1 -0.000000567 0.000000483 0.000000858 33 1 -0.000000320 0.000000428 0.000000366 34 1 0.000000126 0.000000138 -0.000000050 35 1 0.000000103 -0.000000243 -0.000000308 36 1 -0.000000327 -0.000000762 -0.000000618 37 1 -0.000000477 -0.000000692 -0.000000346 38 1 -0.000000606 -0.000000579 -0.000000208 39 1 0.000000052 0.000000065 0.000000051 40 1 0.000000120 -0.000000025 -0.000000020 41 1 0.000000432 0.000000556 0.000000276 42 1 0.000000630 0.000000649 0.000000256 43 1 0.000000307 0.000000235 0.000000007 44 1 -0.000000275 -0.000000170 0.000000093 45 1 -0.000000372 -0.000000157 -0.000000018 46 1 0.000000603 0.000000071 -0.000000309 47 1 0.000000608 -0.000000183 -0.000000605 48 1 0.000000628 0.000000021 -0.000000403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000934 RMS 0.000000382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000516 RMS 0.000000072 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 165 DE= 4.37D-11 DEPred=-1.49D-11 R=-2.92D+00 Trust test=-2.92D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.90367598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132182D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 -0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10700 0.00000 0.00000 0.00000 0.00000 2.10700 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96172 -0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 -0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 -0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 -0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 0.00000 0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 -0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 0.00000 0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A57 2.09373 0.00000 0.00000 -0.00000 -0.00000 2.09373 A58 2.09651 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.12373 A78 2.07881 0.00000 0.00000 -0.00000 -0.00000 2.07881 A79 2.12401 0.00000 0.00000 -0.00000 -0.00000 2.12401 A80 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A81 2.07909 0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A84 3.14007 0.00000 0.00000 -0.00000 -0.00000 3.14007 A85 3.14369 0.00000 0.00000 0.00000 0.00000 3.14369 D1 -0.00060 0.00000 0.00000 -0.00000 -0.00000 -0.00060 D2 3.11415 0.00000 0.00000 0.00000 0.00000 3.11415 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11222 -0.00000 0.00000 0.00000 0.00000 -3.11222 D5 1.22002 -0.00000 0.00000 0.00000 0.00000 1.22002 D6 -0.89177 0.00000 0.00000 0.00000 0.00000 -0.89177 D7 -2.98789 0.00000 0.00000 0.00000 0.00000 -2.98789 D8 0.00233 0.00000 0.00000 -0.00000 -0.00000 0.00233 D9 3.11248 0.00000 0.00000 0.00000 0.00000 3.11248 D10 -0.00368 -0.00000 0.00000 -0.00000 -0.00000 -0.00368 D11 -3.13854 0.00000 0.00000 -0.00000 -0.00000 -3.13854 D12 -3.11006 -0.00000 0.00000 -0.00001 -0.00001 -3.11006 D13 0.03826 0.00000 0.00000 -0.00001 -0.00001 0.03826 D14 -1.58198 0.00000 0.00000 0.00001 0.00001 -1.58197 D15 2.55836 0.00000 0.00000 0.00001 0.00001 2.55837 D16 0.51661 0.00000 0.00000 0.00001 0.00001 0.51662 D17 1.52098 0.00000 0.00000 0.00001 0.00001 1.52100 D18 -0.62186 -0.00000 0.00000 0.00001 0.00001 -0.62185 D19 -2.66362 0.00000 0.00000 0.00001 0.00001 -2.66360 D20 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D21 3.13415 -0.00000 0.00000 0.00000 0.00000 3.13415 D22 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D24 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D25 3.13777 -0.00000 0.00000 0.00000 0.00000 3.13777 D26 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D27 -3.12043 -0.00000 0.00000 -0.00000 -0.00000 -3.12043 D28 0.01198 -0.00000 0.00000 -0.00000 -0.00000 0.01198 D29 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D30 0.89625 -0.00000 0.00000 0.00001 0.00001 0.89625 D31 3.01448 -0.00000 0.00000 0.00000 0.00000 3.01449 D32 -1.15065 0.00000 0.00000 0.00000 0.00000 -1.15064 D33 3.02708 0.00000 0.00000 0.00000 0.00000 3.02708 D34 -1.13787 0.00000 0.00000 0.00000 0.00000 -1.13787 D35 0.98018 0.00000 0.00000 0.00000 0.00000 0.98019 D36 -1.16549 -0.00000 0.00000 0.00000 0.00000 -1.16549 D37 0.95274 -0.00000 0.00000 0.00000 0.00000 0.95275 D38 3.07080 0.00000 0.00000 0.00000 0.00000 3.07080 D39 -1.04189 0.00000 0.00000 0.00000 0.00000 -1.04189 D40 1.08790 0.00000 0.00000 0.00000 0.00000 1.08790 D41 -3.13038 -0.00000 0.00000 0.00000 0.00000 -3.13038 D42 3.12659 0.00000 0.00000 0.00000 0.00000 3.12660 D43 -1.02680 0.00000 0.00000 0.00000 0.00000 -1.02680 D44 1.03811 -0.00000 0.00000 0.00000 0.00000 1.03811 D45 1.01737 -0.00000 0.00000 0.00000 0.00000 1.01737 D46 -3.13603 -0.00000 0.00000 0.00000 0.00000 -3.13603 D47 -1.07112 -0.00000 0.00000 0.00000 0.00000 -1.07112 D48 -0.01729 -0.00000 0.00000 -0.00000 -0.00000 -0.01729 D49 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14011 D50 2.06179 0.00000 0.00000 -0.00000 -0.00000 2.06179 D51 -1.06103 0.00000 0.00000 -0.00000 -0.00000 -1.06103 D52 -2.11156 -0.00000 0.00000 -0.00000 -0.00000 -2.11156 D53 1.04880 -0.00000 0.00000 -0.00000 -0.00000 1.04879 D54 0.99815 -0.00000 0.00000 0.00000 0.00000 0.99815 D55 3.09382 -0.00000 0.00000 0.00000 0.00000 3.09382 D56 -1.09639 -0.00000 0.00000 0.00000 0.00000 -1.09639 D57 -1.14602 0.00000 0.00000 0.00000 0.00000 -1.14601 D58 0.94965 0.00000 0.00000 0.00000 0.00000 0.94966 D59 3.04262 0.00000 0.00000 0.00000 0.00000 3.04263 D60 3.07459 0.00000 0.00000 0.00000 0.00000 3.07459 D61 -1.11293 -0.00000 0.00000 0.00000 0.00000 -1.11292 D62 0.98005 0.00000 0.00000 0.00000 0.00000 0.98005 D63 2.37880 -0.00000 0.00000 -0.00002 -0.00002 2.37878 D64 -0.79243 -0.00000 0.00000 -0.00001 -0.00001 -0.79245 D65 -1.75308 -0.00000 0.00000 -0.00002 -0.00002 -1.75310 D66 1.35888 -0.00000 0.00000 -0.00001 -0.00001 1.35886 D67 0.31797 -0.00000 0.00000 -0.00002 -0.00002 0.31795 D68 -2.85326 -0.00000 0.00000 -0.00001 -0.00001 -2.85328 D69 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D70 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D71 3.10508 0.00000 0.00000 -0.00000 -0.00000 3.10507 D72 -0.02148 -0.00000 0.00000 -0.00000 -0.00000 -0.02148 D73 2.84621 -0.00000 0.00000 -0.00001 -0.00001 2.84619 D74 -0.29871 -0.00000 0.00000 -0.00001 -0.00001 -0.29872 D75 -0.31116 -0.00000 0.00000 -0.00001 -0.00001 -0.31118 D76 2.82710 -0.00000 0.00000 -0.00001 -0.00001 2.82709 D77 3.12659 -0.00000 0.00000 -0.00000 -0.00000 3.12659 D78 -0.03415 -0.00000 0.00000 -0.00000 -0.00000 -0.03415 D79 -0.01171 0.00000 0.00000 -0.00000 -0.00000 -0.01171 D80 3.11074 -0.00000 0.00000 -0.00000 -0.00000 3.11074 D81 -3.12969 0.00000 0.00000 0.00000 0.00000 -3.12969 D82 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D83 0.00864 0.00000 0.00000 0.00000 0.00000 0.00865 D84 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D85 0.00649 -0.00000 0.00000 0.00000 0.00000 0.00649 D86 3.13877 -0.00000 0.00000 0.00000 0.00000 3.13877 D87 -3.11616 -0.00000 0.00000 -0.00000 -0.00000 -3.11616 D88 0.01612 0.00000 0.00000 0.00000 0.00000 0.01612 D89 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D90 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D91 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D92 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D93 3.13959 0.00000 0.00000 -0.00000 -0.00000 3.13959 D94 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D95 -0.00493 0.00000 0.00000 -0.00000 -0.00000 -0.00493 D96 3.13918 0.00000 0.00000 -0.00000 -0.00000 3.13918 D97 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D100 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D101 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00027 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.048956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972922 7.928253 6.664849 2 9 0 -2.016163 10.804490 2.820265 3 9 0 2.344753 9.414255 -0.075972 4 8 0 1.087840 8.427476 4.442855 5 7 0 1.127846 11.183941 5.098862 6 7 0 2.113233 10.903781 5.981201 7 7 0 2.743641 12.571557 4.596195 8 7 0 -0.486044 7.382784 6.488522 9 7 0 3.760001 4.253234 12.002147 10 6 0 3.054900 11.759087 5.639433 11 6 0 1.526649 12.177292 4.283544 12 6 0 -0.105716 10.428689 5.104396 13 6 0 -0.056815 9.192873 4.166629 14 6 0 -1.345869 8.330509 4.365778 15 6 0 -1.350981 7.105450 3.440800 16 6 0 -1.469437 7.876118 5.796970 17 6 0 -2.189777 7.237009 8.030588 18 6 0 -0.870071 7.019987 7.764930 19 6 0 2.981373 4.724841 11.288175 20 6 0 0.124263 6.439265 8.684715 21 6 0 -0.111548 6.383599 10.062098 22 6 0 0.818906 5.820975 10.917641 23 6 0 2.013425 5.307946 10.404198 24 6 0 2.263951 5.367217 9.031235 25 6 0 1.324852 5.929025 8.182996 26 6 0 0.055942 9.654894 2.717219 27 6 0 1.166459 9.314389 1.949504 28 6 0 1.262928 9.758391 0.642235 29 6 0 0.289390 10.541634 0.048762 30 6 0 -0.823596 10.889360 0.803616 31 6 0 -0.916900 10.443647 2.108416 32 1 0 3.998547 11.804370 6.164277 33 1 0 0.904221 12.576125 3.495530 34 1 0 0.953520 8.014719 5.316068 35 1 0 -2.208335 8.957907 4.130485 36 1 0 -2.739637 7.013131 8.931739 37 1 0 -1.023434 6.799427 10.475504 38 1 0 0.630592 5.783626 11.984245 39 1 0 3.191646 4.970993 8.634991 40 1 0 1.514399 5.970916 7.117699 41 1 0 1.950189 8.707173 2.381139 42 1 0 0.405466 10.868379 -0.977350 43 1 0 -1.620081 11.499963 0.395484 44 1 0 -0.926516 11.086823 4.818673 45 1 0 -0.258420 10.105041 6.133489 46 1 0 -0.459400 6.501150 3.614712 47 1 0 -2.233388 6.489497 3.626987 48 1 0 -1.363242 7.411797 2.393486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895810 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655778 4.232945 4.793053 0.000000 5 N 5.465173 3.901381 5.602816 2.833733 0.000000 6 N 5.932126 5.201277 6.241925 3.090311 1.352036 7 N 7.649751 5.378865 5.653035 4.465265 2.188366 8 N 2.552095 5.244564 7.431882 2.784465 4.357131 9 N 9.344772 12.672411 13.210603 9.039228 10.130069 10 C 7.215359 5.880020 6.218391 4.049784 2.082438 11 C 6.631070 4.071522 5.225806 3.778764 1.345561 12 C 4.111942 3.001381 5.819801 2.422202 1.446413 13 C 4.042778 2.872116 4.880184 1.404410 2.497364 14 C 2.845143 2.993073 5.875742 2.436859 3.846914 15 C 3.701647 3.809256 5.599707 2.949527 5.052508 16 C 1.736778 4.211300 7.169753 2.945724 4.263206 17 C 1.719412 6.317003 9.540371 5.003180 5.931265 18 C 2.541084 6.331327 8.806097 4.104951 5.332739 19 C 8.190886 11.560407 12.310147 8.009581 9.135816 20 C 3.986163 7.617637 9.514766 4.782765 6.031374 21 C 4.702628 8.695745 10.862723 6.098513 7.015204 22 C 6.074933 9.921721 11.666164 6.984914 7.919282 23 C 6.761094 10.196353 11.260795 6.791596 7.966062 24 C 6.291544 9.298358 9.966256 5.639296 7.112564 25 C 4.977203 7.980691 9.022061 4.504119 6.096297 26 C 5.266792 2.371879 3.619181 2.355671 3.026414 27 C 6.425756 3.620458 2.345400 2.647564 3.662673 28 C 7.587075 4.073153 1.343352 4.030720 4.681021 29 C 7.825921 3.614678 2.347564 4.941177 5.159367 30 C 6.909545 2.344417 3.603893 4.791505 4.726948 31 C 5.596027 1.358424 4.058272 3.678795 3.697537 32 H 7.992261 6.954057 6.883922 4.779008 3.124255 33 H 6.832243 3.481855 4.982788 4.259393 2.135149 34 H 4.152545 4.778166 5.741805 0.975147 3.181436 35 H 2.840384 2.272329 6.215556 3.353162 4.125904 36 H 2.455740 7.228273 10.618629 6.066303 6.858864 37 H 4.426719 8.696477 11.380494 6.595519 7.263624 38 H 6.773530 10.779282 12.710966 8.004473 8.764654 39 H 7.115387 9.744845 9.815328 5.826429 7.440712 40 H 4.916532 7.368598 8.018414 3.656697 5.603637 41 H 6.572207 4.508161 2.587091 2.252232 3.767843 42 H 8.857825 4.504470 2.586076 5.983499 6.127133 43 H 7.341133 2.553453 4.504704 5.757970 5.456439 44 H 4.191982 2.293616 6.120149 3.357229 2.075654 45 H 3.519840 3.815278 6.768389 2.735851 2.038678 46 H 4.202113 4.644717 5.474541 2.605860 5.162420 47 H 3.441734 4.395129 6.574610 3.930898 5.958364 48 H 4.593728 3.481209 4.884392 3.352509 5.268173 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405796 6.398057 0.000000 9 N 9.121043 11.183721 7.630403 0.000000 10 C 1.317228 1.358431 5.693089 9.865046 0.000000 11 C 2.201806 1.316914 5.648024 11.285185 2.085396 12 C 2.432742 3.601248 3.367194 10.032896 3.470694 13 C 3.305902 4.409375 2.975206 10.018157 4.293876 14 C 4.603988 5.896072 2.478613 10.050284 5.722247 15 C 5.734259 6.926701 3.180195 10.370821 6.775109 16 C 4.694274 6.421762 1.299494 8.886875 5.964217 17 C 6.013410 8.036857 2.302591 7.750875 7.326216 18 C 5.212068 7.343005 1.381418 6.859045 6.510162 19 C 8.191272 10.315526 6.490324 1.156906 9.021880 20 C 5.585418 7.821901 2.466975 5.385414 6.794327 21 C 6.483473 8.736076 3.729485 4.826090 7.647368 22 C 7.202683 9.446462 4.874345 3.504855 8.253504 23 C 7.133458 9.328781 5.087712 2.591600 8.087328 24 C 6.322892 8.473618 4.253278 3.507911 7.279144 25 C 5.497058 7.681233 2.874718 4.829507 6.591844 26 C 4.055335 4.388758 4.436098 11.362565 4.686225 27 C 4.435891 4.483484 5.202360 11.549779 4.812311 28 C 5.526254 5.073481 6.548396 12.868167 5.673264 29 C 6.217023 5.551854 7.214578 13.945341 6.354985 30 C 5.952525 5.471619 6.687913 13.800530 6.259734 31 C 4.938814 4.910865 5.360956 12.573008 5.474820 32 H 2.097375 2.149941 6.306117 9.547632 1.080732 33 H 3.230636 2.143583 6.153181 12.238813 3.144724 34 H 3.183397 4.948487 1.961208 8.168767 4.305886 35 H 5.087979 6.147960 3.317776 10.941574 6.150217 36 H 6.884271 8.930810 3.344344 7.699983 8.181689 37 H 6.847128 9.059503 4.065109 5.629830 8.038570 38 H 8.028123 10.253013 5.831565 3.483622 9.046549 39 H 6.588137 8.618652 4.893819 3.489405 7.420936 40 H 5.097390 7.171993 2.528044 5.643669 6.169387 41 H 4.220440 4.524324 4.955788 10.755314 4.599026 42 H 7.165134 6.279513 8.287545 14.949260 7.182943 43 H 6.744872 6.151126 7.440586 14.702890 7.030048 44 H 3.259609 3.965347 4.086847 10.966480 4.120346 45 H 2.507173 4.178437 2.754732 9.210457 3.736047 46 H 5.621554 6.933443 3.006123 9.654302 6.640460 47 H 6.627318 7.918436 3.469806 10.538733 7.732044 48 H 6.095205 6.952808 4.188035 11.338011 6.996790 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380501 1.552108 0.000000 14 C 4.801652 2.546742 1.563647 0.000000 15 C 5.891906 3.919458 2.561060 1.535051 0.000000 16 C 5.455922 2.975737 2.527322 1.506668 2.481833 17 C 7.229008 4.805490 4.827537 3.916472 4.667659 18 C 6.667992 4.391120 4.281424 3.673974 4.351629 19 C 10.330542 8.961201 8.939258 8.924430 9.274583 20 C 7.366271 5.365359 5.294172 4.938756 5.488059 21 C 8.345193 6.398562 6.530817 6.145085 6.774869 22 C 9.214928 7.475278 7.596891 7.342405 7.890591 23 C 9.213428 7.668159 7.634515 7.542098 7.939720 24 C 8.334345 6.830366 6.609538 6.601393 6.880563 25 C 7.367991 5.636602 5.356577 5.241281 5.570680 26 C 3.313435 2.514658 1.525440 2.537089 3.000444 27 C 3.711294 3.579587 2.535115 3.621905 3.666180 28 C 4.379471 4.715227 3.805638 4.765443 4.658603 29 C 4.705270 5.072307 4.346934 5.118571 5.099421 30 C 4.392302 4.384550 3.843940 4.416955 4.642289 31 C 3.702383 3.103891 2.557424 3.121707 3.620391 32 H 3.128339 4.456548 5.220773 6.623072 7.623294 33 H 1.080487 2.867038 3.580553 4.883185 5.917535 34 H 4.326846 2.644624 1.931330 2.507980 3.107109 35 H 4.933354 2.744578 2.164614 1.092171 2.154603 36 H 8.153249 5.766466 5.886857 4.952380 5.664565 37 H 8.588639 6.546949 6.816512 6.306895 7.048971 38 H 10.049014 8.333732 8.556321 8.272488 8.869290 39 H 8.581262 7.288631 6.952915 7.078246 7.222948 40 H 6.822880 5.152660 4.643117 4.617562 4.797619 41 H 3.979983 3.821844 2.729825 3.865833 3.819178 42 H 5.536002 6.119008 5.429690 6.169034 6.063397 43 H 5.047543 5.061104 4.689136 5.087619 5.353327 44 H 2.737426 1.090178 2.183709 2.824577 4.234386 45 H 3.301968 1.089541 2.177438 2.730625 4.176339 46 H 6.050647 4.215426 2.777060 2.167138 1.091028 47 H 6.849815 4.714547 3.512396 2.173207 1.092111 48 H 5.885044 4.246415 2.832493 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739095 6.607848 5.702155 0.000000 20 C 3.597708 2.533586 1.473751 4.228514 0.000000 21 C 4.718346 3.028923 2.501465 3.717648 1.398531 22 C 5.973391 4.403680 3.772249 2.452563 2.418836 23 C 6.320790 5.198289 4.267478 1.434696 2.793821 24 C 5.540148 4.932861 3.762615 2.453797 2.418187 25 C 4.158407 3.753222 2.486497 3.719712 1.397670 26 C 3.869844 6.254704 5.768850 10.311395 6.779082 27 C 4.880530 7.249787 6.575022 10.562606 7.396998 28 C 6.130258 8.536176 7.923467 11.900661 8.774659 29 C 6.575738 8.987567 8.560700 12.938557 9.562237 30 C 5.867736 8.211897 7.964553 12.743825 9.100193 31 C 4.528016 6.853821 6.612094 11.496489 7.769608 32 H 6.742768 7.914496 7.011123 8.798221 7.081457 33 H 5.746386 7.658051 7.228179 11.255334 8.074468 34 H 2.474106 4.225372 3.211215 7.113477 3.810185 35 H 2.119766 4.262938 4.330782 9.802267 5.703120 36 H 3.490692 1.079139 2.203808 6.596894 2.931257 37 H 4.821500 2.743984 2.723853 4.582883 2.157278 38 H 6.860832 5.069340 4.645772 2.670526 3.401930 39 H 6.182217 5.870251 4.631730 2.672863 3.401049 40 H 3.778544 4.019612 2.684241 4.593211 2.146478 41 H 4.904324 7.156604 6.307588 9.811096 6.943521 42 H 7.639391 10.053113 9.636626 13.957846 10.632574 43 H 6.506227 8.763112 8.656872 13.628146 9.867358 44 H 3.400067 5.170425 5.022228 9.879315 6.135977 45 H 2.558888 3.943949 3.543061 8.124876 4.482535 46 H 2.770012 4.799548 4.202636 8.595128 5.103864 47 H 2.686106 4.466808 4.388920 9.434063 5.580471 48 H 3.436652 5.700055 5.408247 10.257236 6.537435 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042181 9.084491 9.045294 7.945205 6.735500 27 C 8.719921 9.630795 9.394189 8.181416 7.095224 28 C 10.100110 11.012918 10.754795 9.521543 8.457598 29 C 10.849742 11.861599 11.730252 10.552644 9.408193 30 C 10.321259 11.431528 11.461764 10.378860 9.147459 31 C 8.966250 10.098741 10.187356 9.154965 7.893528 32 H 7.840321 8.276811 8.007568 7.257080 6.763397 33 H 9.082895 10.036288 10.088927 9.190281 8.144521 34 H 5.130275 6.017329 5.859956 4.746469 3.564728 35 H 6.797618 8.066599 8.396722 7.543987 6.170930 36 H 2.929313 4.245971 5.259980 5.268285 4.272701 37 H 1.084137 2.132386 3.384096 3.865752 3.395238 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285341 9.081949 8.713679 7.448324 6.463025 42 H 11.926859 12.928187 12.768851 11.571021 10.447700 43 H 11.040664 12.203087 12.317377 11.281510 10.017651 44 H 7.090698 8.244578 8.557847 7.787082 6.556692 45 H 5.413379 6.511679 6.812661 6.099694 4.913893 46 H 6.457833 7.445097 7.323641 6.167752 4.937621 47 H 6.776730 7.932027 8.084681 7.119794 5.807961 48 H 7.837827 8.941683 8.944247 7.835595 6.553082 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660971 5.655532 6.493272 7.263048 7.268217 33 H 3.139894 3.619101 4.026113 4.049368 3.616203 34 H 3.201537 3.615002 4.998084 5.879700 5.637723 35 H 2.758634 4.033980 4.985813 5.040563 4.088529 36 H 7.308518 8.324962 9.605876 10.026595 9.206669 37 H 8.337249 9.154962 10.520270 11.155472 10.502995 38 H 10.059559 10.651267 12.034941 12.853436 12.376981 39 H 8.172612 8.225704 9.514372 10.638536 10.605643 40 H 5.921403 6.165234 7.505987 8.506584 8.338162 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726124 3.969156 4.899084 4.952545 4.021226 45 H 3.460110 4.490116 5.708637 6.124917 5.416837 46 H 3.319213 3.651116 4.734095 5.440790 5.224107 47 H 4.011041 4.727888 5.640801 5.965560 5.414586 48 H 2.674018 3.196305 3.933212 4.245562 3.861652 31 32 33 34 35 31 C 0.000000 32 H 6.516378 0.000000 33 H 3.128582 4.158446 0.000000 34 H 4.437025 4.934886 4.911539 0.000000 35 H 2.822055 7.124889 4.814840 3.506071 0.000000 36 H 7.851659 8.718826 8.589353 5.264567 5.207348 37 H 9.126875 8.297976 9.263160 5.657301 6.806048 38 H 11.029167 9.025769 10.875257 7.038938 8.934042 39 H 9.456546 7.310989 9.459620 5.028790 8.083677 40 H 7.142090 6.411645 7.557858 2.781652 5.630657 41 H 3.363022 5.300994 4.159893 3.175948 4.518451 42 H 3.383933 8.049170 4.813710 6.931872 6.047465 43 H 2.131760 8.058574 4.140109 6.556103 4.556130 44 H 2.785544 5.155751 2.705611 3.635898 2.578555 45 H 4.092610 4.583713 3.796949 2.550769 3.021607 46 H 4.245176 7.382257 6.227279 2.679897 3.059485 47 H 4.435595 8.574539 6.849009 3.916079 2.519362 48 H 3.077760 7.890649 5.746841 3.777881 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318239 0.000000 38 H 4.710405 2.458445 0.000000 39 H 6.280008 4.949500 4.293819 0.000000 40 H 4.740651 4.289741 4.949694 2.472889 0.000000 41 H 8.232533 8.831798 10.124629 7.389920 5.487441 42 H 11.088041 12.237891 13.925098 11.616327 9.526001 43 H 9.708384 11.138124 13.116456 11.561558 9.251135 44 H 6.066275 7.098654 9.049525 8.302223 6.116869 45 H 4.852479 5.510483 7.327777 6.672250 4.604622 46 H 5.807959 6.890397 8.470656 6.393333 4.055607 47 H 5.354519 6.961481 8.862528 7.537701 5.147805 48 H 6.693441 8.112304 9.930205 8.103141 5.716217 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458669 5.951115 4.496255 0.000000 45 H 4.572977 7.182441 6.060084 1.771719 0.000000 46 H 3.492042 6.395914 6.057949 4.764044 4.401439 47 H 4.896176 6.880267 5.993624 4.925793 4.822366 48 H 3.557664 5.141870 4.557530 4.424712 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308887 0.0724171 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5198196781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000005 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2737. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2737. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2614 2496. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000225 -0.000000652 -0.000000581 2 9 0.000000086 -0.000000046 -0.000000207 3 9 0.000000780 0.000000794 0.000000330 4 8 0.000000375 0.000000128 0.000000100 5 7 -0.000000480 0.000000628 0.000000103 6 7 -0.000000032 0.000000022 0.000001102 7 7 -0.000000689 0.000000087 0.000000561 8 7 -0.000000085 -0.000000133 -0.000000310 9 7 -0.000000351 -0.000000090 0.000000084 10 6 -0.000000465 0.000000511 0.000000692 11 6 -0.000000379 0.000000412 0.000000376 12 6 -0.000000250 -0.000000246 -0.000000042 13 6 -0.000000212 0.000000063 0.000000153 14 6 0.000000302 0.000000053 -0.000000233 15 6 0.000000294 -0.000000051 -0.000000362 16 6 0.000000051 -0.000000286 -0.000000435 17 6 -0.000000096 -0.000000595 -0.000000652 18 6 -0.000000141 -0.000000548 0.000000046 19 6 -0.000000276 -0.000000336 0.000000121 20 6 -0.000000247 -0.000000300 -0.000000367 21 6 -0.000000422 -0.000000610 -0.000000320 22 6 -0.000000647 -0.000000397 -0.000000184 23 6 -0.000000204 -0.000000254 -0.000000080 24 6 -0.000000166 0.000000016 -0.000000216 25 6 0.000000073 -0.000000108 -0.000000067 26 6 0.000000327 0.000000212 0.000000061 27 6 0.000000522 0.000000372 0.000000197 28 6 0.000000420 0.000000674 0.000000357 29 6 0.000000553 0.000000520 0.000000096 30 6 0.000000380 0.000000289 0.000000137 31 6 0.000000124 0.000000281 -0.000000083 32 1 -0.000000568 0.000000432 0.000000898 33 1 -0.000000131 0.000000266 0.000000639 34 1 0.000000129 0.000000149 -0.000000028 35 1 0.000000120 -0.000000229 -0.000000284 36 1 -0.000000306 -0.000000758 -0.000000650 37 1 -0.000000495 -0.000000741 -0.000000311 38 1 -0.000000619 -0.000000614 -0.000000155 39 1 0.000000111 0.000000107 0.000000065 40 1 0.000000173 -0.000000005 -0.000000042 41 1 0.000000442 0.000000539 0.000000291 42 1 0.000000634 0.000000648 0.000000276 43 1 0.000000330 0.000000230 0.000000037 44 1 -0.000000262 -0.000000134 0.000000067 45 1 -0.000000393 -0.000000184 0.000000144 46 1 0.000000648 0.000000053 -0.000000307 47 1 0.000000636 -0.000000172 -0.000000605 48 1 0.000000629 0.000000002 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001102 RMS 0.000000387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000612 RMS 0.000000102 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 166 DE= -3.41D-11 DEPred=-8.05D-12 R= 4.24D+00 Trust test= 4.24D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05123 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.85167240D-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= 2.32132188D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10700 0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 -0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96172 0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20805 -0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 -0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 0.00000 0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 -0.00000 0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 -0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 -0.00000 0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A55 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A58 2.09651 0.00000 0.00000 0.00000 0.00000 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0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-6.440015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972952 7.928193 6.664831 2 9 0 -2.016162 10.804516 2.820270 3 9 0 2.344732 9.414235 -0.075978 4 8 0 1.087820 8.427465 4.442849 5 7 0 1.127866 11.183911 5.098879 6 7 0 2.113227 10.903740 5.981246 7 7 0 2.743720 12.571455 4.596206 8 7 0 -0.486056 7.382800 6.488522 9 7 0 3.760051 4.253341 12.002151 10 6 0 3.054930 11.759004 5.639473 11 6 0 1.526721 12.177226 4.283543 12 6 0 -0.105714 10.428689 5.104397 13 6 0 -0.056829 9.192874 4.166628 14 6 0 -1.345891 8.330524 4.365780 15 6 0 -1.351024 7.105473 3.440790 16 6 0 -1.469455 7.876116 5.796967 17 6 0 -2.189800 7.236954 8.030568 18 6 0 -0.870085 7.019973 7.764922 19 6 0 2.981409 4.724923 11.288177 20 6 0 0.124259 6.439272 8.684709 21 6 0 -0.111581 6.383543 10.062084 22 6 0 0.818886 5.820943 10.917629 23 6 0 2.013447 5.308002 10.404197 24 6 0 2.264001 5.367334 9.031242 25 6 0 1.324890 5.929117 8.183001 26 6 0 0.055930 9.654896 2.717218 27 6 0 1.166442 9.314378 1.949500 28 6 0 1.262913 9.758383 0.642233 29 6 0 0.289383 10.541639 0.048763 30 6 0 -0.823596 10.889378 0.803621 31 6 0 -0.916903 10.443663 2.108419 32 1 0 3.998568 11.804267 6.164335 33 1 0 0.904324 12.576062 3.495505 34 1 0 0.953502 8.014718 5.316067 35 1 0 -2.208351 8.957933 4.130500 36 1 0 -2.739663 7.013052 8.931711 37 1 0 -1.023499 6.799303 10.475485 38 1 0 0.630549 5.783547 11.984229 39 1 0 3.191728 4.971177 8.635005 40 1 0 1.514460 5.971055 7.117710 41 1 0 1.950165 8.707153 2.381133 42 1 0 0.405462 10.868386 -0.977348 43 1 0 -1.620075 11.499992 0.395493 44 1 0 -0.926495 11.086842 4.818664 45 1 0 -0.258438 10.105044 6.133488 46 1 0 -0.459444 6.501165 3.614685 47 1 0 -2.233432 6.489523 3.626985 48 1 0 -1.363298 7.411827 2.393479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895848 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655786 4.232946 4.793051 0.000000 5 N 5.465218 3.901398 5.602826 2.833721 0.000000 6 N 5.932148 5.201294 6.241969 3.090317 1.352037 7 N 7.649799 5.378894 5.653011 4.465219 2.188366 8 N 2.552095 5.244563 7.431874 2.784455 4.357097 9 N 9.344776 12.672390 13.210570 9.039202 10.129973 10 C 7.215388 5.880044 6.218416 4.049762 2.082438 11 C 6.631128 4.071549 5.225771 3.778719 1.345561 12 C 4.111993 3.001381 5.819801 2.422203 1.446413 13 C 4.042797 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993076 5.875741 2.436859 3.846911 15 C 3.701615 3.809249 5.599701 2.949534 5.052506 16 C 1.736779 4.211311 7.169750 2.945722 4.263204 17 C 1.719412 6.317029 9.540368 5.003183 5.931288 18 C 2.541085 6.331338 8.806091 4.104947 5.332726 19 C 8.190890 11.560390 12.310119 8.009558 9.135730 20 C 3.986165 7.617637 9.514753 4.782754 6.031335 21 C 4.702629 8.695764 10.862728 6.098523 7.015210 22 C 6.074935 9.921730 11.666163 6.984917 7.919264 23 C 6.761097 10.196341 11.260771 6.791576 7.965988 24 C 6.291548 9.298329 9.966212 5.639252 7.112444 25 C 4.977206 7.980665 9.022020 4.504074 6.096186 26 C 5.266809 2.371879 3.619181 2.355671 3.026424 27 C 6.425763 3.620458 2.345400 2.647562 3.662681 28 C 7.587083 4.073153 1.343353 4.030718 4.681033 29 C 7.825936 3.614677 2.347564 4.941176 5.159383 30 C 6.909568 2.344417 3.603893 4.791504 4.726965 31 C 5.596053 1.358424 4.058273 3.678794 3.697553 32 H 7.992280 6.954081 6.883962 4.778992 3.124255 33 H 6.832318 3.481889 4.982711 4.259340 2.135149 34 H 4.152552 4.778167 5.741804 0.975147 3.181408 35 H 2.840390 2.272335 6.215563 3.353163 4.125904 36 H 2.455739 7.228303 10.618626 6.066306 6.858895 37 H 4.426719 8.696518 11.380519 6.595550 7.263680 38 H 6.773530 10.779301 12.710975 8.004487 8.764661 39 H 7.115392 9.744798 9.815263 5.826365 7.440549 40 H 4.916539 7.368556 8.018353 3.656618 5.603481 41 H 6.572208 4.508162 2.587092 2.252229 3.767845 42 H 8.857839 4.504469 2.586076 5.983497 6.127150 43 H 7.341160 2.553452 4.504704 5.757969 5.456458 44 H 4.192061 2.293612 6.120136 3.357229 2.075655 45 H 3.519884 3.815267 6.768395 2.735862 2.038678 46 H 4.202085 4.644706 5.474520 2.605861 5.162412 47 H 3.441682 4.395130 6.574607 3.930899 5.958362 48 H 4.593699 3.481196 4.884398 3.352525 5.268179 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405748 6.398004 0.000000 9 N 9.120917 11.183558 7.630402 0.000000 10 C 1.317228 1.358431 5.693033 9.864879 0.000000 11 C 2.201807 1.316914 5.647984 11.285062 2.085397 12 C 2.432743 3.601247 3.367180 10.032850 3.470694 13 C 3.305910 4.409357 2.975197 10.018132 4.293872 14 C 4.603984 5.896059 2.478615 10.050285 5.722236 15 C 5.734265 6.926680 3.180213 10.370855 6.775101 16 C 4.694260 6.421751 1.299494 8.886875 5.964200 17 C 6.013408 8.036875 2.302590 7.750880 7.326217 18 C 5.212033 7.342976 1.381418 6.859047 6.510121 19 C 8.191156 10.315379 6.490324 1.156906 9.021727 20 C 5.585354 7.821835 2.466975 5.385415 6.794250 21 C 6.483455 8.736065 3.729490 4.826090 7.647343 22 C 7.202640 9.446417 4.874347 3.504856 8.253447 23 C 7.133354 9.328655 5.087712 2.591600 8.087194 24 C 6.322737 8.473431 4.253274 3.507912 7.278950 25 C 5.496915 7.681069 2.874713 4.829508 6.591673 26 C 4.055362 4.388750 4.436091 11.362539 4.686239 27 C 4.435927 4.483460 5.202352 11.549749 4.812326 28 C 5.526296 5.073468 6.548388 12.868136 5.673290 29 C 6.217063 5.551861 7.214573 13.945311 6.355018 30 C 5.952558 5.471639 6.687909 13.800503 6.259767 31 C 4.938841 4.910881 5.360952 12.572983 5.474844 32 H 2.097375 2.149941 6.306054 9.547433 1.080732 33 H 3.230637 2.143582 6.153151 12.238704 3.144724 34 H 3.183375 4.948428 1.961198 8.168745 4.305841 35 H 5.087972 6.147962 3.317773 10.941568 6.150213 36 H 6.884274 8.930842 3.344343 7.699993 8.181699 37 H 6.847163 9.059559 4.065118 5.629830 8.038609 38 H 8.028107 10.253003 5.831570 3.483624 9.046526 39 H 6.587936 8.618401 4.893813 3.489406 7.420681 40 H 5.097201 7.171774 2.528036 5.643668 6.169164 41 H 4.220474 4.524280 4.955777 10.755283 4.599030 42 H 7.165176 6.279523 8.287541 14.949230 7.182980 43 H 6.744902 6.151157 7.440583 14.702864 7.030084 44 H 3.259606 3.965356 4.086849 10.966446 4.120349 45 H 2.507167 4.178442 2.754718 9.210423 3.736046 46 H 5.621558 6.933402 3.006149 9.654348 6.640441 47 H 6.627315 7.918418 3.469822 10.538774 7.732031 48 H 6.095225 6.952797 4.188052 11.338047 6.996797 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380482 1.552108 0.000000 14 C 4.801643 2.546741 1.563646 0.000000 15 C 5.891887 3.919459 2.561060 1.535051 0.000000 16 C 5.455921 2.975747 2.527324 1.506669 2.481831 17 C 7.229039 4.805524 4.827548 3.916472 4.667643 18 C 6.667978 4.391127 4.281425 3.673976 4.351635 19 C 10.330433 8.961162 8.939236 8.924431 9.274615 20 C 7.366225 5.365349 5.294164 4.938757 5.488075 21 C 8.345199 6.398586 6.530830 6.145091 6.774876 22 C 9.214905 7.475285 7.596895 7.342410 7.890605 23 C 9.213336 7.668127 7.634497 7.542100 7.939748 24 C 8.334199 6.830299 6.609499 6.601390 6.880602 25 C 7.367861 5.636540 5.356538 5.241278 5.570717 26 C 3.313419 2.514659 1.525440 2.537089 3.000440 27 C 3.711261 3.579587 2.535116 3.621904 3.666176 28 C 4.379445 4.715227 3.805638 4.765442 4.658597 29 C 4.705264 5.072306 4.346935 5.118572 5.099414 30 C 4.392312 4.384549 3.843940 4.416957 4.642282 31 C 3.702392 3.103890 2.557425 3.121708 3.620385 32 H 3.128339 4.456548 5.220771 6.623061 7.623287 33 H 1.080486 2.867040 3.580528 4.883179 5.917511 34 H 4.326796 2.644618 1.931329 2.507984 3.107126 35 H 4.933359 2.744573 2.164613 1.092171 2.154604 36 H 8.153293 5.766507 5.886870 4.952380 5.664545 37 H 8.588704 6.547012 6.816547 6.306907 7.048968 38 H 10.049021 8.333757 8.556335 8.272495 8.869299 39 H 8.581061 7.288536 6.952858 7.078239 7.222997 40 H 6.822698 5.152562 4.643054 4.617555 4.797670 41 H 3.979935 3.821844 2.729825 3.865831 3.819176 42 H 5.535997 6.119008 5.429691 6.169035 6.063391 43 H 5.047564 5.061102 4.689136 5.087621 5.353319 44 H 2.737437 1.090178 2.183709 2.824586 4.234390 45 H 3.301973 1.089541 2.177438 2.730617 4.176338 46 H 6.050611 4.215426 2.777055 2.167137 1.091028 47 H 6.849802 4.714548 3.512396 2.173208 1.092111 48 H 5.885031 4.246417 2.832499 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718350 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932866 3.762616 2.453798 2.418188 25 C 4.158404 3.753227 2.486497 3.719713 1.397670 26 C 3.869846 6.254713 5.768850 10.311372 6.779075 27 C 4.880528 7.249789 6.575018 10.562580 7.396987 28 C 6.130257 8.536178 7.923463 11.900634 8.774649 29 C 6.575741 8.987575 8.560700 12.938532 9.562230 30 C 5.867741 8.211911 7.964557 12.743802 9.100188 31 C 4.528023 6.853838 6.612099 11.496468 7.769604 32 H 6.742745 7.914485 7.011072 8.798039 7.081365 33 H 5.746394 7.658098 7.228178 11.255239 8.074436 34 H 2.474105 4.225374 3.211211 7.113456 3.810174 35 H 2.119766 4.262939 4.330782 9.802262 5.703117 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821508 2.743978 2.723855 4.582882 2.157279 38 H 6.860836 5.069338 4.645773 2.670527 3.401931 39 H 6.182213 5.870258 4.631731 2.672863 3.401049 40 H 3.778541 4.019621 2.684244 4.593211 2.146479 41 H 4.904319 7.156599 6.307579 9.811068 6.943506 42 H 7.639394 10.053121 9.636627 13.957820 10.632566 43 H 6.506234 8.763131 8.656878 13.628125 9.867355 44 H 3.400094 5.170483 5.022254 9.879288 6.135983 45 H 2.558892 3.943984 3.543071 8.124847 4.482530 46 H 2.770012 4.799536 4.202648 8.595173 5.103890 47 H 2.686098 4.466778 4.388919 9.434100 5.580485 48 H 3.436651 5.700041 5.408254 10.257270 6.537451 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042193 9.084495 9.045275 7.945166 6.735463 27 C 8.719929 9.630796 9.394167 8.181373 7.095183 28 C 10.100118 11.012919 10.754773 9.521501 8.457559 29 C 10.849753 11.861602 11.730233 10.552605 9.408159 30 C 10.321273 11.431533 11.461747 10.378824 9.147428 31 C 8.966265 10.098747 10.187340 9.154930 7.893497 32 H 7.840282 8.276736 8.007409 7.256858 6.763206 33 H 9.082913 10.036277 10.088849 9.190150 8.144407 34 H 5.130284 6.017331 5.859937 4.746428 3.564683 35 H 6.797619 8.066598 8.396717 7.543979 6.170922 36 H 2.929308 4.245971 5.259987 5.268296 4.272712 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285347 9.081947 8.713655 7.448277 6.462980 42 H 11.926870 12.928190 12.768831 11.570982 10.447665 43 H 11.040680 12.203094 12.317361 11.281476 10.017622 44 H 7.090738 8.244600 8.557829 7.787031 6.556647 45 H 5.413410 6.511694 6.812638 6.099638 4.913837 46 H 6.457849 7.445121 7.323681 6.167805 4.937671 47 H 6.776724 7.932033 8.084712 7.119846 5.808011 48 H 7.837837 8.941699 8.944277 7.835634 6.553117 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660990 5.655557 6.493309 7.263092 7.268256 33 H 3.139858 3.619035 4.026048 4.049328 3.616193 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758639 4.033985 4.985820 5.040573 4.088539 36 H 7.308529 8.324964 9.605879 10.026605 9.206686 37 H 8.337283 9.154991 10.520299 11.155504 10.503030 38 H 10.059573 10.651278 12.034952 12.853449 12.376997 39 H 8.172555 8.225640 9.514309 10.638477 10.605589 40 H 5.921344 6.165170 7.505927 8.506530 8.338113 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726115 3.969145 4.899070 4.952531 4.021213 45 H 3.460110 4.490121 5.708640 6.124916 5.416832 46 H 3.319198 3.651097 4.734074 5.440769 5.224088 47 H 4.011040 4.727886 5.640800 5.965561 5.414587 48 H 2.674019 3.196311 3.933214 4.245559 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516407 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437025 4.934843 4.911489 0.000000 35 H 2.822063 7.124883 4.814854 3.506072 0.000000 36 H 7.851678 8.718823 8.589415 5.264569 5.207349 37 H 9.126911 8.298003 9.263237 5.657328 6.806056 38 H 11.029184 9.025729 10.875276 7.038949 8.934044 39 H 9.456493 7.310699 9.459437 5.028732 8.083665 40 H 7.142040 6.411403 7.557694 2.781573 5.630647 41 H 3.363022 5.301008 4.159815 3.175947 4.518454 42 H 3.383933 8.049219 4.813672 6.931871 6.047475 43 H 2.131760 8.058615 4.140120 6.556103 4.556140 44 H 2.785534 5.155752 2.705628 3.635897 2.578561 45 H 4.092605 4.583712 3.796959 2.550773 3.021586 46 H 4.245161 7.382241 6.227233 2.679918 3.059485 47 H 4.435596 8.574525 6.848997 3.916091 2.519366 48 H 3.077752 7.890659 5.746816 3.777905 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318220 0.000000 38 H 4.710401 2.458443 0.000000 39 H 6.280023 4.949500 4.293819 0.000000 40 H 4.740667 4.289742 4.949693 2.472887 0.000000 41 H 8.232529 8.831823 10.124638 7.389851 5.487370 42 H 11.088050 12.237923 13.925111 11.616268 9.525948 43 H 9.708405 11.138161 13.116473 11.561506 9.251089 44 H 6.066341 7.098734 9.049565 8.302142 6.116792 45 H 4.852519 5.510552 7.327810 6.672168 4.604533 46 H 5.807943 6.890401 8.470675 6.393398 4.055675 47 H 5.354482 6.961455 8.862523 7.537772 5.147879 48 H 6.693421 8.112304 9.930217 8.103190 5.716264 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458660 5.951100 4.496242 0.000000 45 H 4.572985 7.182440 6.060076 1.771719 0.000000 46 H 3.492026 6.395893 6.057931 4.764045 4.401445 47 H 4.896173 6.880268 5.993626 4.925802 4.822360 48 H 3.557676 5.141866 4.557519 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724178 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5213652455 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000014 -0.000021 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1718 1453. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 0.000000047 -0.000000495 -0.000000501 2 9 0.000000086 -0.000000105 -0.000000112 3 9 0.000000660 0.000000853 0.000000431 4 8 0.000000081 0.000000335 -0.000000014 5 7 -0.000000397 0.000000131 0.000000613 6 7 -0.000000439 0.000000067 0.000000023 7 7 -0.000000459 0.000000683 0.000000822 8 7 0.000000161 -0.000000317 -0.000000110 9 7 -0.000000377 -0.000000257 0.000000145 10 6 -0.000000595 0.000000368 0.000000914 11 6 0.000000006 0.000000131 0.000000500 12 6 -0.000000384 0.000000087 0.000000245 13 6 0.000000429 0.000000069 -0.000000062 14 6 0.000000040 -0.000000414 -0.000000314 15 6 0.000000707 -0.000000004 -0.000000450 16 6 -0.000000135 -0.000000169 -0.000000312 17 6 -0.000000251 -0.000000676 -0.000000490 18 6 -0.000000178 -0.000000280 -0.000000510 19 6 -0.000000401 0.000000003 -0.000000115 20 6 -0.000000164 -0.000000370 -0.000000164 21 6 -0.000000374 -0.000000448 -0.000000268 22 6 -0.000000286 -0.000000568 -0.000000165 23 6 -0.000000390 -0.000000252 -0.000000056 24 6 0.000000015 -0.000000111 0.000000092 25 6 -0.000000071 -0.000000164 -0.000000101 26 6 0.000000190 0.000000251 0.000000109 27 6 0.000000357 0.000000536 0.000000181 28 6 0.000000675 0.000000554 0.000000214 29 6 0.000000470 0.000000551 0.000000269 30 6 0.000000370 0.000000326 -0.000000033 31 6 0.000000253 0.000000078 0.000000089 32 1 -0.000000573 0.000000470 0.000000866 33 1 -0.000000380 0.000000244 0.000000473 34 1 0.000000049 0.000000022 0.000000159 35 1 0.000000148 -0.000000265 -0.000000360 36 1 -0.000000320 -0.000000826 -0.000000601 37 1 -0.000000537 -0.000000691 -0.000000412 38 1 -0.000000594 -0.000000611 -0.000000290 39 1 -0.000000033 0.000000099 0.000000092 40 1 0.000000086 0.000000018 -0.000000100 41 1 0.000000442 0.000000510 0.000000246 42 1 0.000000641 0.000000646 0.000000220 43 1 0.000000358 0.000000215 -0.000000025 44 1 -0.000000295 -0.000000122 0.000000112 45 1 -0.000000257 -0.000000090 0.000000002 46 1 0.000000497 0.000000074 -0.000000335 47 1 0.000000510 -0.000000194 -0.000000581 48 1 0.000000610 0.000000106 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000914 RMS 0.000000379 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 0.000000058 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 167 DE= 8.64D-12 DEPred=-6.44D-11 R=-1.34D-01 Trust test=-1.34D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-5.60801606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132174D-03 Quartic linear search produced a step of -0.64531. Iteration 1 RMS(Cart)= 0.00004670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 0.00000 -0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 R18 2.93306 0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 -0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 0.00000 1.56136 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-6.346741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972928 7.928250 6.664850 2 9 0 -2.016158 10.804502 2.820269 3 9 0 2.344748 9.414243 -0.075971 4 8 0 1.087837 8.427474 4.442857 5 7 0 1.127852 11.183940 5.098858 6 7 0 2.113245 10.903780 5.981192 7 7 0 2.743651 12.571545 4.596172 8 7 0 -0.486049 7.382788 6.488526 9 7 0 3.760009 4.253250 12.002147 10 6 0 3.054912 11.759080 5.639413 11 6 0 1.526655 12.177285 4.283532 12 6 0 -0.105711 10.428690 5.104399 13 6 0 -0.056816 9.192874 4.166632 14 6 0 -1.345872 8.330514 4.365783 15 6 0 -1.350987 7.105454 3.440806 16 6 0 -1.469441 7.876123 5.796974 17 6 0 -2.189785 7.237002 8.030587 18 6 0 -0.870077 7.019984 7.764932 19 6 0 2.981377 4.724852 11.288176 20 6 0 0.124258 6.439263 8.684717 21 6 0 -0.111568 6.383564 10.062096 22 6 0 0.818889 5.820943 10.917638 23 6 0 2.013426 5.307952 10.404199 24 6 0 2.263966 5.367255 9.031240 25 6 0 1.324864 5.929058 8.183001 26 6 0 0.055941 9.654895 2.717222 27 6 0 1.166456 9.314383 1.949505 28 6 0 1.262925 9.758386 0.642237 29 6 0 0.289391 10.541633 0.048765 30 6 0 -0.823592 10.889366 0.803620 31 6 0 -0.916897 10.443653 2.108420 32 1 0 3.998563 11.804362 6.164251 33 1 0 0.904225 12.576117 3.495519 34 1 0 0.953516 8.014716 5.316069 35 1 0 -2.208337 8.957913 4.130489 36 1 0 -2.739647 7.013120 8.931736 37 1 0 -1.023467 6.799362 10.475500 38 1 0 0.630563 5.783569 11.984240 39 1 0 3.191674 4.971060 8.634998 40 1 0 1.514423 5.970974 7.117707 41 1 0 1.950183 8.707163 2.381140 42 1 0 0.405468 10.868378 -0.977347 43 1 0 -1.620074 11.499973 0.395489 44 1 0 -0.926512 11.086824 4.818681 45 1 0 -0.258409 10.105043 6.133494 46 1 0 -0.459408 6.501150 3.614721 47 1 0 -2.233396 6.489504 3.626991 48 1 0 -1.363243 7.411799 2.393491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895818 0.000000 3 F 8.713468 5.416505 0.000000 4 O 4.655780 4.232946 4.793052 0.000000 5 N 5.465185 3.901376 5.602813 2.833734 0.000000 6 N 5.932143 5.201274 6.241918 3.090312 1.352036 7 N 7.649764 5.378852 5.653017 4.465261 2.188366 8 N 2.552095 5.244566 7.431881 2.784466 4.357134 9 N 9.344775 12.672407 13.210593 9.039222 10.130061 10 C 7.215376 5.880012 6.218377 4.049782 2.082438 11 C 6.631080 4.071510 5.225796 3.778760 1.345561 12 C 4.111951 3.001382 5.819802 2.422202 1.446413 13 C 4.042781 2.872117 4.880184 1.404410 2.497364 14 C 2.845143 2.993077 5.875740 2.436859 3.846914 15 C 3.701642 3.809261 5.599703 2.949525 5.052507 16 C 1.736778 4.211303 7.169752 2.945724 4.263209 17 C 1.719412 6.317010 9.540370 5.003183 5.931279 18 C 2.541085 6.331332 8.806097 4.104953 5.332749 19 C 8.190889 11.560404 12.310140 8.009576 9.135811 20 C 3.986164 7.617640 9.514764 4.782765 6.031380 21 C 4.702629 8.695758 10.862730 6.098524 7.015234 22 C 6.074934 9.921730 11.666169 6.984922 7.919306 23 C 6.761096 10.196352 11.260789 6.791593 7.966061 24 C 6.291547 9.298348 9.966240 5.639280 7.112539 25 C 4.977205 7.980681 9.022046 4.504103 6.096273 26 C 5.266795 2.371879 3.619182 2.355671 3.026411 27 C 6.425756 3.620458 2.345400 2.647563 3.662670 28 C 7.587076 4.073153 1.343353 4.030719 4.681017 29 C 7.825924 3.614677 2.347564 4.941177 5.159362 30 C 6.909549 2.344417 3.603893 4.791504 4.726941 31 C 5.596032 1.358424 4.058273 3.678795 3.697532 32 H 7.992279 6.954049 6.883905 4.779006 3.124255 33 H 6.832251 3.481841 4.982780 4.259390 2.135149 34 H 4.152547 4.778167 5.741803 0.975147 3.181439 35 H 2.840386 2.272333 6.215555 3.353163 4.125905 36 H 2.455739 7.228280 10.618628 6.066306 6.858881 37 H 4.426719 8.696502 11.380511 6.595540 7.263676 38 H 6.773530 10.779298 12.710976 8.004486 8.764691 39 H 7.115390 9.744826 9.815302 5.826404 7.440668 40 H 4.916536 7.368579 8.018389 3.656664 5.603589 41 H 6.572207 4.508162 2.587091 2.252230 3.767843 42 H 8.857827 4.504469 2.586076 5.983498 6.127127 43 H 7.341138 2.553453 4.504704 5.757970 5.456432 44 H 4.191987 2.293618 6.120154 3.357229 2.075654 45 H 3.519856 3.815282 6.768389 2.735849 2.038678 46 H 4.202105 4.644723 5.474542 2.605858 5.162420 47 H 3.441727 4.395133 6.574605 3.930897 5.958364 48 H 4.593726 3.481217 4.884386 3.352505 5.268170 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405803 6.398060 0.000000 9 N 9.121036 11.183716 7.630402 0.000000 10 C 1.317228 1.358431 5.693095 9.865042 0.000000 11 C 2.201807 1.316914 5.648025 11.285178 2.085397 12 C 2.432743 3.601248 3.367193 10.032885 3.470694 13 C 3.305902 4.409369 2.975205 10.018151 4.293874 14 C 4.603991 5.896068 2.478613 10.050283 5.722246 15 C 5.734260 6.926693 3.180194 10.370821 6.775106 16 C 4.694282 6.421765 1.299494 8.886875 5.964223 17 C 6.013430 8.036874 2.302590 7.750878 7.326237 18 C 5.212083 7.343017 1.381418 6.859046 6.510177 19 C 8.191269 10.315524 6.490324 1.156906 9.021879 20 C 5.585430 7.821912 2.466975 5.385414 6.794341 21 C 6.483512 8.736115 3.729488 4.826090 7.647411 22 C 7.202714 9.446495 4.874346 3.504855 8.253541 23 C 7.133460 9.328783 5.087711 2.591600 8.087332 24 C 6.322865 8.473590 4.253275 3.507912 7.279115 25 C 5.497032 7.681206 2.874714 4.829507 6.591818 26 C 4.055331 4.388745 4.436098 11.362559 4.686216 27 C 4.435886 4.483469 5.202359 11.549771 4.812300 28 C 5.526247 5.073462 6.548395 12.868159 5.673250 29 C 6.217015 5.551833 7.214578 13.945333 6.354969 30 C 5.952517 5.471599 6.687913 13.800524 6.259720 31 C 4.938809 4.910850 5.360957 12.573002 5.474809 32 H 2.097375 2.149941 6.306125 9.547630 1.080732 33 H 3.230636 2.143582 6.153180 12.238806 3.144724 34 H 3.183402 4.948487 1.961208 8.168762 4.305889 35 H 5.087983 6.147958 3.317776 10.941573 6.150218 36 H 6.884294 8.930832 3.344343 7.699990 8.181714 37 H 6.847191 9.059569 4.065116 5.629830 8.038640 38 H 8.028169 10.253064 5.831568 3.483623 9.046604 39 H 6.588085 8.618597 4.893814 3.489406 7.420880 40 H 5.097335 7.171937 2.528037 5.643668 6.169330 41 H 4.220436 4.524312 4.955786 10.755306 4.599018 42 H 7.165125 6.279490 8.287545 14.949253 7.182926 43 H 6.744864 6.151105 7.440586 14.702884 7.030033 44 H 3.259610 3.965350 4.086842 10.966468 4.120348 45 H 2.507173 4.178439 2.754731 9.210444 3.736048 46 H 5.621555 6.933435 3.006119 9.654298 6.640456 47 H 6.627320 7.918429 3.469807 10.538737 7.732042 48 H 6.095203 6.952795 4.188034 11.338008 6.996782 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380496 1.552108 0.000000 14 C 4.801648 2.546743 1.563647 0.000000 15 C 5.891899 3.919458 2.561059 1.535051 0.000000 16 C 5.455923 2.975739 2.527323 1.506668 2.481832 17 C 7.229021 4.805498 4.827540 3.916472 4.667653 18 C 6.668000 4.391124 4.281426 3.673974 4.351626 19 C 10.330538 8.961193 8.939253 8.924429 9.274582 20 C 7.366278 5.365360 5.294172 4.938756 5.488056 21 C 8.345225 6.398581 6.530828 6.145088 6.774863 22 C 9.214955 7.475290 7.596898 7.342408 7.890586 23 C 9.213428 7.668154 7.634511 7.542098 7.939718 24 C 8.334319 6.830342 6.609524 6.601389 6.880565 25 C 7.367966 5.636579 5.356562 5.241277 5.570683 26 C 3.313424 2.514659 1.525440 2.537089 3.000445 27 C 3.711284 3.579587 2.535115 3.621904 3.666178 28 C 4.379458 4.715227 3.805638 4.765442 4.658601 29 C 4.705256 5.072307 4.346934 5.118571 5.099422 30 C 4.392287 4.384550 3.843940 4.416956 4.642293 31 C 3.702369 3.103891 2.557425 3.121708 3.620395 32 H 3.128339 4.456548 5.220771 6.623073 7.623291 33 H 1.080486 2.867039 3.580548 4.883179 5.917527 34 H 4.326847 2.644624 1.931329 2.507979 3.107105 35 H 4.933350 2.744581 2.164614 1.092171 2.154603 36 H 8.153265 5.766476 5.886860 4.952380 5.664558 37 H 8.588694 6.546986 6.816534 6.306903 7.048964 38 H 10.049055 8.333754 8.556334 8.272492 8.869283 39 H 8.581214 7.288594 6.952892 7.078239 7.222952 40 H 6.822829 5.152618 4.643089 4.617554 4.797627 41 H 3.979976 3.821845 2.729824 3.865831 3.819173 42 H 5.535987 6.119009 5.429691 6.169034 6.063398 43 H 5.047527 5.061104 4.689136 5.087621 5.353331 44 H 2.737429 1.090178 2.183709 2.824575 4.234386 45 H 3.301969 1.089541 2.177438 2.730628 4.176342 46 H 6.050641 4.215426 2.777060 2.167138 1.091028 47 H 6.849809 4.714548 3.512395 2.173207 1.092111 48 H 5.885034 4.246416 2.832492 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028922 2.501465 3.717648 1.398531 22 C 5.973393 4.403681 3.772249 2.452564 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793821 24 C 5.540147 4.932865 3.762615 2.453797 2.418187 25 C 4.158405 3.753226 2.486497 3.719712 1.397670 26 C 3.869845 6.254706 5.768851 10.311390 6.779082 27 C 4.880529 7.249788 6.575023 10.562600 7.396997 28 C 6.130257 8.536176 7.923467 11.900654 8.774658 29 C 6.575739 8.987569 8.560702 12.938551 9.562237 30 C 5.867737 8.211900 7.964555 12.743820 9.100193 31 C 4.528018 6.853825 6.612097 11.496485 7.769609 32 H 6.742776 7.914520 7.011142 8.798223 7.081474 33 H 5.746384 7.658061 7.228185 11.255330 8.074472 34 H 2.474106 4.225374 3.211217 7.113473 3.810185 35 H 2.119766 4.262939 4.330783 9.802266 5.703121 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821506 2.743980 2.723855 4.582882 2.157278 38 H 6.860835 5.069339 4.645773 2.670527 3.401931 39 H 6.182214 5.870256 4.631731 2.672863 3.401049 40 H 3.778541 4.019618 2.684243 4.593211 2.146479 41 H 4.904322 7.156602 6.307587 9.811088 6.943519 42 H 7.639392 10.053115 9.636628 13.957840 10.632573 43 H 6.506229 8.763117 8.656875 13.628142 9.867359 44 H 3.400064 5.170429 5.022228 9.879305 6.135974 45 H 2.558893 3.943962 3.543067 8.124865 4.482535 46 H 2.770008 4.799537 4.202629 8.595124 5.103857 47 H 2.686106 4.466801 4.388918 9.434067 5.580470 48 H 3.436651 5.700051 5.408244 10.257233 6.537431 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042192 9.084498 9.045290 7.945191 6.735486 27 C 8.719930 9.630801 9.394184 8.181401 7.095209 28 C 10.100119 11.012924 10.754790 9.521527 8.457583 29 C 10.849751 11.861606 11.730248 10.552630 9.408180 30 C 10.321270 11.431536 11.461761 10.378846 9.147447 31 C 8.966261 10.098749 10.187353 9.154952 7.893516 32 H 7.840371 8.276854 8.007576 7.257051 6.763372 33 H 9.082923 10.036310 10.088925 9.190256 8.144496 34 H 5.130286 6.017337 5.859953 4.746454 3.564712 35 H 6.797623 8.066602 8.396721 7.543983 6.170926 36 H 2.929310 4.245971 5.259985 5.268293 4.272709 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285349 9.081954 8.713674 7.448307 6.463009 42 H 11.926868 12.928194 12.768847 11.571006 10.447687 43 H 11.040676 12.203095 12.317374 11.281498 10.017639 44 H 7.090712 8.244587 8.557839 7.787058 6.556668 45 H 5.413399 6.511692 6.812653 6.099668 4.913867 46 H 6.457822 7.445088 7.323636 6.167752 4.937622 47 H 6.776721 7.932021 8.084683 7.119804 5.807973 48 H 7.837822 8.941678 8.944244 7.835593 6.553081 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660961 5.655520 6.493256 7.263031 7.268202 33 H 3.139884 3.619092 4.026102 4.049353 3.616186 34 H 3.201536 3.615001 4.998082 5.879699 5.637723 35 H 2.758635 4.033979 4.985812 5.040564 4.088531 36 H 7.308521 8.324962 9.605876 10.026597 9.206672 37 H 8.337271 9.154982 10.520289 11.155492 10.503017 38 H 10.059572 10.651278 12.034953 12.853448 12.376994 39 H 8.172589 8.225678 9.514346 10.638512 10.605621 40 H 5.921378 6.165207 7.505961 8.506560 8.338140 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726127 3.969160 4.899088 4.952550 4.021231 45 H 3.460110 4.490116 5.708637 6.124918 5.416839 46 H 3.319216 3.651117 4.734097 5.440794 5.224112 47 H 4.011040 4.727885 5.640798 5.965560 5.414587 48 H 2.674017 3.196299 3.933208 4.245563 3.861656 31 32 33 34 35 31 C 0.000000 32 H 6.516367 0.000000 33 H 3.128567 4.158445 0.000000 34 H 4.437025 4.934890 4.911539 0.000000 35 H 2.822057 7.124891 4.814835 3.506071 0.000000 36 H 7.851663 8.718855 8.589365 5.264569 5.207349 37 H 9.126897 8.298053 9.263209 5.657321 6.806058 38 H 11.029181 9.025832 10.875293 7.038950 8.934048 39 H 9.456524 7.310928 9.459575 5.028766 8.083670 40 H 7.142068 6.411586 7.557811 2.781618 5.630650 41 H 3.363022 5.300983 4.159888 3.175946 4.518449 42 H 3.383933 8.049151 4.813695 6.931871 6.047466 43 H 2.131760 8.058557 4.140091 6.556103 4.556133 44 H 2.785548 5.155752 2.705614 3.635897 2.578555 45 H 4.092613 4.583715 3.796951 2.550767 3.021615 46 H 4.245181 7.382253 6.227273 2.679892 3.059486 47 H 4.435597 8.574538 6.849000 3.916077 2.519361 48 H 3.077764 7.890640 5.746830 3.777876 2.474230 36 37 38 39 40 36 H 0.000000 37 H 2.318226 0.000000 38 H 4.710402 2.458444 0.000000 39 H 6.280018 4.949500 4.293819 0.000000 40 H 4.740662 4.289742 4.949694 2.472888 0.000000 41 H 8.232532 8.831816 10.124639 7.389892 5.487412 42 H 11.088043 12.237911 13.925110 11.616303 9.525978 43 H 9.708388 11.138147 13.116470 11.561537 9.251114 44 H 6.066279 7.098686 9.049544 8.302187 6.116830 45 H 4.852493 5.510523 7.327800 6.672210 4.604578 46 H 5.807948 6.890384 8.470644 6.393338 4.055615 47 H 5.354510 6.961467 8.862517 7.537718 5.147827 48 H 6.693435 8.112299 9.930199 8.103141 5.716219 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458673 5.951120 4.496259 0.000000 45 H 4.572975 7.182442 6.060087 1.771719 0.000000 46 H 3.492040 6.395918 6.057955 4.764043 4.401439 47 H 4.896171 6.880267 5.993627 4.925791 4.822370 48 H 3.557656 5.141870 4.557537 4.424714 4.739393 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308886 0.0724172 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5200312052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= -0.000016 0.000011 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000032 0.000016 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3450 1083. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3453. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1104 312. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000115 -0.000000726 -0.000000572 2 9 0.000000058 -0.000000086 -0.000000077 3 9 0.000000676 0.000000843 0.000000409 4 8 0.000000231 0.000000129 0.000000144 5 7 -0.000000604 0.000000003 0.000000471 6 7 -0.000000478 0.000000470 0.000000702 7 7 -0.000000325 0.000000307 0.000000944 8 7 0.000000063 -0.000000058 -0.000000354 9 7 -0.000000447 -0.000000085 0.000000019 10 6 -0.000000341 0.000000422 0.000000449 11 6 -0.000000211 0.000000292 0.000000572 12 6 -0.000000125 -0.000000126 -0.000000008 13 6 0.000000008 0.000000096 -0.000000006 14 6 0.000000304 -0.000000045 -0.000000244 15 6 0.000000399 -0.000000087 -0.000000382 16 6 -0.000000004 -0.000000456 -0.000000334 17 6 -0.000000256 -0.000000562 -0.000000480 18 6 -0.000000185 -0.000000448 -0.000000321 19 6 -0.000000153 -0.000000338 0.000000207 20 6 -0.000000179 -0.000000334 -0.000000208 21 6 -0.000000432 -0.000000599 -0.000000287 22 6 -0.000000527 -0.000000414 -0.000000198 23 6 -0.000000320 -0.000000228 -0.000000072 24 6 -0.000000085 -0.000000064 -0.000000105 25 6 -0.000000016 -0.000000039 -0.000000131 26 6 0.000000204 0.000000230 0.000000048 27 6 0.000000419 0.000000443 0.000000192 28 6 0.000000542 0.000000625 0.000000225 29 6 0.000000552 0.000000519 0.000000200 30 6 0.000000399 0.000000283 0.000000051 31 6 0.000000242 0.000000148 -0.000000011 32 1 -0.000000628 0.000000445 0.000000867 33 1 -0.000000341 0.000000320 0.000000410 34 1 0.000000151 0.000000157 0.000000069 35 1 0.000000180 -0.000000147 -0.000000310 36 1 -0.000000297 -0.000000776 -0.000000604 37 1 -0.000000527 -0.000000711 -0.000000383 38 1 -0.000000592 -0.000000630 -0.000000205 39 1 0.000000070 0.000000101 0.000000083 40 1 0.000000123 0.000000005 -0.000000092 41 1 0.000000442 0.000000548 0.000000273 42 1 0.000000640 0.000000649 0.000000254 43 1 0.000000332 0.000000231 0.000000006 44 1 -0.000000247 -0.000000039 0.000000028 45 1 -0.000000369 -0.000000232 0.000000061 46 1 0.000000570 0.000000094 -0.000000350 47 1 0.000000579 -0.000000194 -0.000000571 48 1 0.000000617 0.000000062 -0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000944 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000062 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 168 DE= 9.55D-12 DEPred=-6.35D-12 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-9.70800764D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132189D-03 Quartic linear search produced a step of -0.52537. 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 3.28204 0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03928 0.00000 -0.00000 0.00000 -0.00000 2.03928 R31 2.78499 0.00000 -0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 -0.00000 0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10700 0.00000 -0.00000 0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 -0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 -0.00000 0.00000 1.78750 A8 1.96172 -0.00000 0.00000 -0.00000 0.00000 1.96173 A9 2.00845 0.00000 -0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 -0.00000 0.00000 0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 -0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 -0.00000 -0.00000 0.00000 0.00000 1.92414 A19 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 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0.00360 D101 -3.12467 -0.00000 0.00000 -0.00000 0.00000 -3.12467 D102 0.01280 -0.00000 -0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 -0.00000 -0.00000 0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 -0.00000 0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 -0.00000 0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 -0.00000 -0.00000 -0.00000 -3.13786 D108 0.00031 -0.00000 -0.00000 -0.00000 -0.00000 0.00031 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 0.00000 0.00000 -0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00027 D116 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 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=-3.651964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972940 7.928224 6.664841 2 9 0 -2.016160 10.804510 2.820271 3 9 0 2.344738 9.414237 -0.075976 4 8 0 1.087828 8.427469 4.442852 5 7 0 1.127860 11.183925 5.098869 6 7 0 2.113238 10.903757 5.981218 7 7 0 2.743688 12.571498 4.596191 8 7 0 -0.486053 7.382794 6.488524 9 7 0 3.760031 4.253298 12.002149 10 6 0 3.054924 11.759039 5.639443 11 6 0 1.526691 12.177254 4.283538 12 6 0 -0.105712 10.428690 5.104398 13 6 0 -0.056823 9.192874 4.166630 14 6 0 -1.345882 8.330519 4.365781 15 6 0 -1.351007 7.105464 3.440798 16 6 0 -1.469449 7.876120 5.796971 17 6 0 -2.189793 7.236980 8.030578 18 6 0 -0.870081 7.019979 7.764927 19 6 0 2.981394 4.724890 11.288177 20 6 0 0.124258 6.439268 8.684713 21 6 0 -0.111578 6.383546 10.062089 22 6 0 0.818884 5.820936 10.917633 23 6 0 2.013437 5.307979 10.404198 24 6 0 2.263987 5.367304 9.031242 25 6 0 1.324881 5.929097 8.183002 26 6 0 0.055935 9.654895 2.717220 27 6 0 1.166448 9.314380 1.949502 28 6 0 1.262918 9.758383 0.642234 29 6 0 0.289386 10.541635 0.048764 30 6 0 -0.823595 10.889372 0.803620 31 6 0 -0.916901 10.443658 2.108420 32 1 0 3.998568 11.804310 6.164294 33 1 0 0.904277 12.576089 3.495513 34 1 0 0.953509 8.014716 5.316067 35 1 0 -2.208344 8.957924 4.130495 36 1 0 -2.739655 7.013089 8.931724 37 1 0 -1.023491 6.799318 10.475491 38 1 0 0.630549 5.783545 11.984233 39 1 0 3.191708 4.971135 8.635003 40 1 0 1.514448 5.971029 7.117710 41 1 0 1.950173 8.707156 2.381136 42 1 0 0.405463 10.868381 -0.977348 43 1 0 -1.620075 11.499983 0.395492 44 1 0 -0.926503 11.086833 4.818673 45 1 0 -0.258423 10.105043 6.133490 46 1 0 -0.459429 6.501156 3.614703 47 1 0 -2.233417 6.489515 3.626987 48 1 0 -1.363271 7.411813 2.393485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895832 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655784 4.232946 4.793051 0.000000 5 N 5.465201 3.901388 5.602821 2.833727 0.000000 6 N 5.932145 5.201284 6.241944 3.090313 1.352036 7 N 7.649781 5.378875 5.653017 4.465240 2.188366 8 N 2.552095 5.244564 7.431877 2.784461 4.357115 9 N 9.344776 12.672397 13.210582 9.039212 10.130015 10 C 7.215381 5.880029 6.218398 4.049772 2.082438 11 C 6.631104 4.071531 5.225785 3.778739 1.345561 12 C 4.111971 3.001381 5.819802 2.422203 1.446413 13 C 4.042789 2.872117 4.880184 1.404411 2.497364 14 C 2.845143 2.993076 5.875740 2.436860 3.846913 15 C 3.701629 3.809255 5.599702 2.949530 5.052507 16 C 1.736779 4.211306 7.169751 2.945724 4.263207 17 C 1.719412 6.317018 9.540369 5.003183 5.931283 18 C 2.541085 6.331334 8.806094 4.104950 5.332737 19 C 8.190890 11.560396 12.310129 8.009566 9.135768 20 C 3.986165 7.617638 9.514759 4.782760 6.031356 21 C 4.702629 8.695763 10.862732 6.098526 7.015226 22 C 6.074934 9.921731 11.666168 6.984921 7.919288 23 C 6.761097 10.196345 11.260780 6.791584 7.966022 24 C 6.291548 9.298335 9.966224 5.639263 7.112484 25 C 4.977207 7.980670 9.022030 4.504085 6.096221 26 C 5.266801 2.371879 3.619182 2.355671 3.026418 27 C 6.425760 3.620458 2.345400 2.647562 3.662676 28 C 7.587079 4.073153 1.343353 4.030718 4.681026 29 C 7.825929 3.614677 2.347564 4.941176 5.159373 30 C 6.909558 2.344417 3.603893 4.791504 4.726954 31 C 5.596042 1.358424 4.058273 3.678795 3.697543 32 H 7.992278 6.954066 6.883936 4.778998 3.124255 33 H 6.832284 3.481867 4.982747 4.259365 2.135149 34 H 4.152551 4.778167 5.741803 0.975147 3.181424 35 H 2.840388 2.272334 6.215559 3.353163 4.125905 36 H 2.455739 7.228290 10.618626 6.066306 6.858887 37 H 4.426718 8.696514 11.380520 6.595550 7.263688 38 H 6.773530 10.779302 12.710979 8.004490 8.764682 39 H 7.115392 9.744807 9.815278 5.826379 7.440596 40 H 4.916539 7.368562 8.018366 3.656633 5.603521 41 H 6.572208 4.508162 2.587091 2.252230 3.767844 42 H 8.857832 4.504470 2.586076 5.983498 6.127139 43 H 7.341148 2.553453 4.504704 5.757969 5.456445 44 H 4.192023 2.293615 6.120145 3.357229 2.075655 45 H 3.519869 3.815274 6.768392 2.735855 2.038678 46 H 4.202095 4.644715 5.474532 2.605862 5.162417 47 H 3.441706 4.395130 6.574605 3.930899 5.958364 48 H 4.593714 3.481207 4.884390 3.352514 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405775 6.398032 0.000000 9 N 9.120973 11.183633 7.630402 0.000000 10 C 1.317228 1.358431 5.693064 9.864956 0.000000 11 C 2.201806 1.316914 5.648004 11.285117 2.085397 12 C 2.432743 3.601248 3.367186 10.032866 3.470694 13 C 3.305906 4.409364 2.975201 10.018141 4.293873 14 C 4.603987 5.896065 2.478614 10.050283 5.722242 15 C 5.734262 6.926688 3.180203 10.370839 6.775104 16 C 4.694271 6.421758 1.299494 8.886875 5.964212 17 C 6.013418 8.036874 2.302590 7.750879 7.326226 18 C 5.212057 7.342996 1.381418 6.859046 6.510148 19 C 8.191209 10.315447 6.490324 1.156906 9.021798 20 C 5.585390 7.821871 2.466975 5.385415 6.794293 21 C 6.483488 8.736095 3.729490 4.826090 7.647382 22 C 7.202681 9.446459 4.874348 3.504855 8.253497 23 C 7.133404 9.328716 5.087712 2.591600 8.087259 24 C 6.322791 8.473501 4.253274 3.507912 7.279022 25 C 5.496963 7.681128 2.874712 4.829508 6.591735 26 C 4.055346 4.388750 4.436094 11.362548 4.686229 27 C 4.435906 4.483467 5.202356 11.549760 4.812314 28 C 5.526272 5.073468 6.548392 12.868147 5.673272 29 C 6.217040 5.551850 7.214575 13.945322 6.354996 30 C 5.952538 5.471622 6.687911 13.800513 6.259745 31 C 4.938825 4.910868 5.360954 12.572992 5.474828 32 H 2.097375 2.149941 6.306089 9.547526 1.080732 33 H 3.230636 2.143582 6.153166 12.238752 3.144724 34 H 3.183387 4.948457 1.961204 8.168753 4.305864 35 H 5.087978 6.147961 3.317774 10.941570 6.150216 36 H 6.884283 8.930835 3.344343 7.699992 8.181705 37 H 6.847188 9.059574 4.065119 5.629829 8.038635 38 H 8.028145 10.253040 5.831570 3.483623 9.046572 39 H 6.587995 8.618484 4.893813 3.489406 7.420764 40 H 5.097251 7.171840 2.528034 5.643668 6.169230 41 H 4.220455 4.524298 4.955782 10.755294 4.599025 42 H 7.165151 6.279510 8.287543 14.949241 7.182955 43 H 6.744883 6.151134 7.440585 14.702874 7.030060 44 H 3.259608 3.965354 4.086845 10.966455 4.120349 45 H 2.507170 4.178440 2.754724 9.210431 3.736047 46 H 5.621556 6.933421 3.006134 9.654323 6.640450 47 H 6.627318 7.918425 3.469816 10.538758 7.732038 48 H 6.095212 6.952797 4.188043 11.338028 6.996789 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380489 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891894 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975743 2.527324 1.506669 2.481832 17 C 7.229030 4.805511 4.827544 3.916472 4.667649 18 C 6.667989 4.391125 4.281425 3.673975 4.351631 19 C 10.330482 8.961176 8.939243 8.924429 9.274599 20 C 7.366250 5.365354 5.294167 4.938756 5.488066 21 C 8.345216 6.398588 6.530832 6.145090 6.774869 22 C 9.214933 7.475290 7.596898 7.342410 7.890596 23 C 9.213379 7.668139 7.634503 7.542099 7.939734 24 C 8.334250 6.830315 6.609508 6.601388 6.880585 25 C 7.367905 5.636553 5.356547 5.241276 5.570702 26 C 3.313423 2.514659 1.525440 2.537089 3.000442 27 C 3.711273 3.579587 2.535115 3.621904 3.666177 28 C 4.379453 4.715227 3.805638 4.765442 4.658599 29 C 4.705261 5.072307 4.346934 5.118572 5.099418 30 C 4.392301 4.384549 3.843940 4.416956 4.642287 31 C 3.702382 3.103891 2.557425 3.121708 3.620390 32 H 3.128339 4.456548 5.220771 6.623067 7.623289 33 H 1.080487 2.867040 3.580539 4.883180 5.917520 34 H 4.326821 2.644621 1.931329 2.507982 3.107116 35 H 4.933356 2.744577 2.164614 1.092171 2.154604 36 H 8.153278 5.766490 5.886865 4.952379 5.664552 37 H 8.588709 6.547007 6.816545 6.306907 7.048965 38 H 10.049044 8.333761 8.556338 8.272494 8.869290 39 H 8.581124 7.288557 6.952870 7.078238 7.222977 40 H 6.822750 5.152580 4.643065 4.617553 4.797651 41 H 3.979956 3.821845 2.729824 3.865831 3.819174 42 H 5.535993 6.119009 5.429691 6.169034 6.063394 43 H 5.047547 5.061103 4.689136 5.087621 5.353325 44 H 2.737434 1.090178 2.183709 2.824581 4.234389 45 H 3.301971 1.089541 2.177438 2.730623 4.176340 46 H 6.050628 4.215427 2.777059 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885032 4.246416 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718350 3.028921 2.501466 3.717648 1.398531 22 C 5.973394 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753228 2.486497 3.719712 1.397670 26 C 3.869845 6.254709 5.768850 10.311380 6.779078 27 C 4.880528 7.249788 6.575020 10.562589 7.396992 28 C 6.130257 8.536177 7.923465 11.900644 8.774653 29 C 6.575740 8.987571 8.560701 12.938541 9.562233 30 C 5.867739 8.211905 7.964556 12.743810 9.100190 31 C 4.528020 6.853831 6.612098 11.496475 7.769606 32 H 6.742760 7.914501 7.011105 8.798125 7.081417 33 H 5.746390 7.658079 7.228181 11.255281 8.074453 34 H 2.474107 4.225374 3.211214 7.113464 3.810179 35 H 2.119766 4.262938 4.330782 9.802264 5.703119 36 H 3.490691 1.079139 2.203808 6.596903 2.931260 37 H 4.821508 2.743977 2.723855 4.582882 2.157279 38 H 6.860836 5.069337 4.645773 2.670527 3.401931 39 H 6.182213 5.870258 4.631731 2.672863 3.401049 40 H 3.778540 4.019621 2.684244 4.593211 2.146479 41 H 4.904321 7.156601 6.307583 9.811078 6.943513 42 H 7.639392 10.053117 9.636627 13.957829 10.632570 43 H 6.506231 8.763123 8.656876 13.628132 9.867356 44 H 3.400079 5.170455 5.022240 9.879294 6.135977 45 H 2.558892 3.943972 3.543068 8.124854 4.482531 46 H 2.770010 4.799536 4.202638 8.595149 5.103873 47 H 2.686103 4.466791 4.388920 9.434086 5.580479 48 H 3.436651 5.700046 5.408249 10.257252 6.537441 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042195 9.084498 9.045282 7.945175 6.735471 27 C 8.719932 9.630801 9.394175 8.181384 7.095193 28 C 10.100121 11.012923 10.754781 9.521511 8.457568 29 C 10.849754 11.861605 11.730240 10.552615 9.408166 30 C 10.321273 11.431536 11.461753 10.378832 9.147434 31 C 8.966265 10.098749 10.187346 9.154938 7.893503 32 H 7.840331 8.276798 8.007488 7.256943 6.763278 33 H 9.082922 10.036297 10.088885 9.190196 8.144444 34 H 5.130288 6.017336 5.859944 4.746438 3.564694 35 H 6.797622 8.066601 8.396719 7.543980 6.170923 36 H 2.929307 4.245970 5.259987 5.268297 4.272713 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285350 9.081953 8.713664 7.448289 6.462992 42 H 11.926871 12.928193 12.768839 11.570991 10.447673 43 H 11.040679 12.203096 12.317367 11.281484 10.017627 44 H 7.090728 8.244595 8.557832 7.787039 6.556652 45 H 5.413409 6.511695 6.812644 6.099647 4.913845 46 H 6.457834 7.445103 7.323659 6.167780 4.937648 47 H 6.776723 7.932027 8.084701 7.119830 5.807997 48 H 7.837829 8.941688 8.944261 7.835614 6.553100 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660977 5.655540 6.493285 7.263063 7.268231 33 H 3.139873 3.619065 4.026076 4.049342 3.616192 34 H 3.201536 3.615001 4.998082 5.879700 5.637723 35 H 2.758637 4.033982 4.985816 5.040568 4.088535 36 H 7.308525 8.324963 9.605877 10.026600 9.206679 37 H 8.337281 9.154991 10.520299 11.155502 10.503028 38 H 10.059576 10.651282 12.034956 12.853452 12.376998 39 H 8.172567 8.225654 9.514323 10.638490 10.605600 40 H 5.921355 6.165182 7.505939 8.506540 8.338121 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726121 3.969153 4.899080 4.952541 4.021222 45 H 3.460110 4.490118 5.708638 6.124917 5.416835 46 H 3.319208 3.651109 4.734087 5.440783 5.224102 47 H 4.011040 4.727885 5.640798 5.965559 5.414586 48 H 2.674017 3.196303 3.933209 4.245560 3.861649 31 32 33 34 35 31 C 0.000000 32 H 6.516388 0.000000 33 H 3.128575 4.158445 0.000000 34 H 4.437025 4.934865 4.911514 0.000000 35 H 2.822060 7.124887 4.814846 3.506072 0.000000 36 H 7.851670 8.718837 8.589389 5.264570 5.207349 37 H 9.126909 8.298039 9.263233 5.657330 6.806059 38 H 11.029185 9.025788 10.875291 7.038953 8.934047 39 H 9.456504 7.310795 9.459495 5.028743 8.083666 40 H 7.142048 6.411476 7.557741 2.781587 5.630646 41 H 3.363022 5.300997 4.159853 3.175946 4.518452 42 H 3.383933 8.049187 4.813686 6.931871 6.047470 43 H 2.131760 8.058588 4.140108 6.556103 4.556136 44 H 2.785541 5.155753 2.705622 3.635897 2.578558 45 H 4.092609 4.583713 3.796955 2.550770 3.021601 46 H 4.245172 7.382248 6.227255 2.679906 3.059485 47 H 4.435595 8.574532 6.849000 3.916086 2.519363 48 H 3.077757 7.890649 5.746824 3.777890 2.474229 36 37 38 39 40 36 H 0.000000 37 H 2.318218 0.000000 38 H 4.710399 2.458443 0.000000 39 H 6.280023 4.949500 4.293819 0.000000 40 H 4.740667 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831824 10.124642 7.389867 5.487385 42 H 11.088046 12.237921 13.925114 11.616281 9.525958 43 H 9.708396 11.138158 13.116474 11.561517 9.251097 44 H 6.066309 7.098717 9.049559 8.302156 6.116801 45 H 4.852505 5.510546 7.327810 6.672180 4.604544 46 H 5.807945 6.890390 8.470658 6.393370 4.055648 47 H 5.354498 6.961459 8.862520 7.537751 5.147860 48 H 6.693429 8.112301 9.930207 8.103166 5.716243 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458667 5.951111 4.496251 0.000000 45 H 4.572980 7.182441 6.060081 1.771719 0.000000 46 H 3.492035 6.395907 6.057944 4.764045 4.401442 47 H 4.896172 6.880266 5.993625 4.925796 4.822365 48 H 3.557664 5.141867 4.557528 4.424712 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5207286416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= -0.000005 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000011 -0.000009 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2868 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1293. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2791 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 3 cycles NFock= 3 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 -0.000000038 -0.000000629 -0.000000581 2 9 0.000000075 -0.000000087 -0.000000111 3 9 0.000000687 0.000000857 0.000000416 4 8 0.000000073 0.000000204 0.000000096 5 7 -0.000000064 0.000000005 0.000000320 6 7 -0.000000581 0.000000304 0.000000625 7 7 -0.000000468 0.000000395 0.000000675 8 7 0.000000050 -0.000000233 -0.000000187 9 7 -0.000000379 -0.000000179 0.000000098 10 6 -0.000000565 0.000000266 0.000000712 11 6 -0.000000414 0.000000487 0.000000609 12 6 -0.000000204 -0.000000056 0.000000153 13 6 0.000000204 0.000000054 -0.000000053 14 6 0.000000186 -0.000000210 -0.000000273 15 6 0.000000547 -0.000000021 -0.000000404 16 6 0.000000025 -0.000000259 -0.000000366 17 6 -0.000000231 -0.000000623 -0.000000445 18 6 -0.000000127 -0.000000365 -0.000000395 19 6 -0.000000351 -0.000000174 0.000000013 20 6 -0.000000164 -0.000000372 -0.000000195 21 6 -0.000000384 -0.000000480 -0.000000301 22 6 -0.000000376 -0.000000488 -0.000000198 23 6 -0.000000313 -0.000000249 -0.000000072 24 6 -0.000000074 -0.000000114 0.000000030 25 6 -0.000000114 -0.000000119 -0.000000103 26 6 0.000000213 0.000000235 0.000000065 27 6 0.000000394 0.000000497 0.000000201 28 6 0.000000595 0.000000584 0.000000224 29 6 0.000000523 0.000000536 0.000000227 30 6 0.000000354 0.000000286 0.000000047 31 6 0.000000255 0.000000123 0.000000024 32 1 -0.000000577 0.000000452 0.000000885 33 1 -0.000000297 0.000000259 0.000000473 34 1 0.000000070 0.000000136 0.000000061 35 1 0.000000179 -0.000000182 -0.000000357 36 1 -0.000000301 -0.000000795 -0.000000608 37 1 -0.000000510 -0.000000666 -0.000000398 38 1 -0.000000580 -0.000000599 -0.000000238 39 1 0.000000004 0.000000083 0.000000089 40 1 0.000000096 0.000000004 -0.000000090 41 1 0.000000440 0.000000545 0.000000254 42 1 0.000000638 0.000000646 0.000000232 43 1 0.000000345 0.000000214 -0.000000013 44 1 -0.000000232 -0.000000073 0.000000044 45 1 -0.000000332 -0.000000161 0.000000071 46 1 0.000000558 0.000000078 -0.000000337 47 1 0.000000556 -0.000000195 -0.000000569 48 1 0.000000610 0.000000079 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000885 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000041 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 169 DE= 1.05D-11 DEPred=-3.65D-11 R=-2.86D-01 Trust test=-2.86D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.26870940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132180D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88258 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 0.00000 0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 -0.00000 -0.00000 2.09373 A58 2.09652 0.00000 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2.12373 -0.00000 0.00000 -0.00000 -0.00000 2.12373 A78 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07881 A79 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A80 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.15110 0.00000 0.00000 -0.00000 -0.00000 2.15110 A84 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 A85 3.14369 0.00000 0.00000 0.00000 0.00000 3.14369 D1 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D2 3.11414 0.00000 0.00000 0.00000 0.00000 3.11415 D3 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11223 0.00000 0.00000 0.00000 0.00000 -3.11222 D5 1.22002 -0.00000 0.00000 -0.00000 -0.00000 1.22002 D6 -0.89177 0.00000 0.00000 -0.00000 -0.00000 -0.89177 D7 -2.98790 -0.00000 0.00000 -0.00000 -0.00000 -2.98790 D8 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D9 3.11247 -0.00000 0.00000 0.00000 0.00000 3.11247 D10 -0.00368 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.14101 D120 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.054351D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972936 7.928226 6.664842 2 9 0 -2.016164 10.804501 2.820265 3 9 0 2.344744 9.414244 -0.075974 4 8 0 1.087830 8.427474 4.442854 5 7 0 1.127855 11.183929 5.098870 6 7 0 2.113228 10.903766 5.981224 7 7 0 2.743680 12.571509 4.596199 8 7 0 -0.486049 7.382794 6.488524 9 7 0 3.760024 4.253279 12.002147 10 6 0 3.054913 11.759050 5.639452 11 6 0 1.526684 12.177262 4.283542 12 6 0 -0.105716 10.428692 5.104395 13 6 0 -0.056822 9.192876 4.166629 14 6 0 -1.345879 8.330518 4.365780 15 6 0 -1.351001 7.105462 3.440797 16 6 0 -1.469445 7.876120 5.796970 17 6 0 -2.189788 7.236983 8.030580 18 6 0 -0.870077 7.019981 7.764927 19 6 0 2.981390 4.724876 11.288175 20 6 0 0.124262 6.439269 8.684713 21 6 0 -0.111564 6.383570 10.062092 22 6 0 0.818896 5.820956 10.917635 23 6 0 2.013435 5.307970 10.404197 24 6 0 2.263975 5.367272 9.031238 25 6 0 1.324871 5.929069 8.182998 26 6 0 0.055936 9.654895 2.717218 27 6 0 1.166451 9.314384 1.949503 28 6 0 1.262921 9.758386 0.642234 29 6 0 0.289386 10.541633 0.048762 30 6 0 -0.823597 10.889366 0.803616 31 6 0 -0.916902 10.443653 2.108416 32 1 0 3.998555 11.804324 6.164307 33 1 0 0.904273 12.576095 3.495514 34 1 0 0.953512 8.014722 5.316070 35 1 0 -2.208343 8.957920 4.130493 36 1 0 -2.739649 7.013092 8.931726 37 1 0 -1.023465 6.799365 10.475495 38 1 0 0.630571 5.783583 11.984237 39 1 0 3.191685 4.971081 8.634997 40 1 0 1.514429 5.970984 7.117704 41 1 0 1.950178 8.707165 2.381138 42 1 0 0.405464 10.868378 -0.977351 43 1 0 -1.620079 11.499973 0.395485 44 1 0 -0.926506 11.086835 4.818666 45 1 0 -0.258431 10.105047 6.133488 46 1 0 -0.459420 6.501158 3.614702 47 1 0 -2.233408 6.489511 3.626988 48 1 0 -1.363267 7.411811 2.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895829 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655781 4.232946 4.793052 0.000000 5 N 5.465195 3.901391 5.602821 2.833726 0.000000 6 N 5.932135 5.201287 6.241949 3.090315 1.352036 7 N 7.649775 5.378881 5.653023 4.465241 2.188366 8 N 2.552095 5.244564 7.431878 2.784460 4.357116 9 N 9.344774 12.672403 13.210586 9.039216 10.130028 10 C 7.215372 5.880034 6.218404 4.049773 2.082438 11 C 6.631099 4.071538 5.225789 3.778741 1.345561 12 C 4.111967 3.001382 5.819801 2.422203 1.446413 13 C 4.042787 2.872116 4.880184 1.404410 2.497364 14 C 2.845143 2.993074 5.875741 2.436859 3.846913 15 C 3.701632 3.809251 5.599704 2.949531 5.052507 16 C 1.736779 4.211305 7.169751 2.945723 4.263205 17 C 1.719412 6.317017 9.540369 5.003181 5.931278 18 C 2.541084 6.331333 8.806094 4.104949 5.332734 19 C 8.190888 11.560401 12.310133 8.009570 9.135779 20 C 3.986164 7.617639 9.514759 4.782760 6.031358 21 C 4.702629 8.695756 10.862725 6.098518 7.015211 22 C 6.074934 9.921728 11.666163 6.984916 7.919278 23 C 6.761095 10.196349 11.260782 6.791587 7.966031 24 C 6.291546 9.298345 9.966233 5.639275 7.112510 25 C 4.977204 7.980680 9.022040 4.504097 6.096246 26 C 5.266800 2.371879 3.619181 2.355671 3.026420 27 C 6.425759 3.620458 2.345400 2.647563 3.662677 28 C 7.587079 4.073153 1.343353 4.030719 4.681027 29 C 7.825929 3.614677 2.347564 4.941177 5.159376 30 C 6.909557 2.344417 3.603893 4.791504 4.726958 31 C 5.596040 1.358424 4.058273 3.678795 3.697546 32 H 7.992269 6.954071 6.883943 4.778999 3.124255 33 H 6.832281 3.481875 4.982748 4.259366 2.135149 34 H 4.152548 4.778167 5.741805 0.975147 3.181422 35 H 2.840387 2.272331 6.215560 3.353163 4.125904 36 H 2.455739 7.228289 10.618627 6.066305 6.858882 37 H 4.426719 8.696500 11.380506 6.595534 7.263655 38 H 6.773530 10.779295 12.710970 8.004480 8.764663 39 H 7.115390 9.744823 9.815295 5.826398 7.440637 40 H 4.916535 7.368578 8.018383 3.656658 5.603564 41 H 6.572208 4.508162 2.587091 2.252231 3.767843 42 H 8.857832 4.504470 2.586076 5.983498 6.127142 43 H 7.341146 2.553453 4.504704 5.757970 5.456450 44 H 4.192022 2.293615 6.120142 3.357229 2.075654 45 H 3.519862 3.815272 6.768392 2.735857 2.038678 46 H 4.202099 4.644711 5.474531 2.605862 5.162417 47 H 3.441709 4.395127 6.574608 3.930899 5.958363 48 H 4.593715 3.481201 4.884394 3.352516 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405773 6.398031 0.000000 9 N 9.120988 11.183647 7.630402 0.000000 10 C 1.317228 1.358431 5.693062 9.864971 0.000000 11 C 2.201806 1.316914 5.648006 11.285131 2.085397 12 C 2.432743 3.601248 3.367189 10.032879 3.470694 13 C 3.305907 4.409365 2.975202 10.018147 4.293874 14 C 4.603986 5.896066 2.478614 10.050284 5.722241 15 C 5.734262 6.926690 3.180203 10.370835 6.775105 16 C 4.694267 6.421757 1.299494 8.886875 5.964208 17 C 6.013410 8.036867 2.302590 7.750877 7.326217 18 C 5.212052 7.342992 1.381418 6.859046 6.510143 19 C 8.191221 10.315459 6.490324 1.156906 9.021811 20 C 5.585389 7.821871 2.466975 5.385414 6.794292 21 C 6.483467 8.736074 3.729488 4.826090 7.647359 22 C 7.202666 9.446444 4.874346 3.504855 8.253480 23 C 7.133412 9.328724 5.087712 2.591600 8.087267 24 C 6.322822 8.473530 4.253276 3.507912 7.279053 25 C 5.496992 7.681155 2.874715 4.829507 6.591763 26 C 4.055350 4.388754 4.436095 11.362553 4.686233 27 C 4.435910 4.483471 5.202356 11.549764 4.812318 28 C 5.526277 5.073474 6.548392 12.868152 5.673278 29 C 6.217045 5.551859 7.214575 13.945327 6.355003 30 C 5.952543 5.471631 6.687911 13.800518 6.259752 31 C 4.938829 4.910875 5.360955 12.572998 5.474833 32 H 2.097375 2.149941 6.306086 9.547542 1.080732 33 H 3.230636 2.143583 6.153168 12.238765 3.144724 34 H 3.183386 4.948456 1.961203 8.168757 4.305863 35 H 5.087976 6.147962 3.317774 10.941571 6.150215 36 H 6.884273 8.930828 3.344343 7.699987 8.181695 37 H 6.847147 9.059534 4.065114 5.629830 8.038592 38 H 8.028120 10.253013 5.831568 3.483623 9.046542 39 H 6.588044 8.618532 4.893816 3.489405 7.420816 40 H 5.097301 7.171887 2.528040 5.643668 6.169281 41 H 4.220458 4.524300 4.955782 10.755299 4.599027 42 H 7.165157 6.279519 8.287543 14.949246 7.182963 43 H 6.744889 6.151144 7.440585 14.702880 7.030069 44 H 3.259607 3.965352 4.086850 10.966469 4.120348 45 H 2.507170 4.178440 2.754728 9.210447 3.736046 46 H 5.621557 6.933423 3.006134 9.654321 6.640451 47 H 6.627317 7.918427 3.469813 10.538750 7.732037 48 H 6.095215 6.952801 4.188042 11.338026 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380492 1.552108 0.000000 14 C 4.801648 2.546742 1.563647 0.000000 15 C 5.891897 3.919458 2.561060 1.535051 0.000000 16 C 5.455922 2.975743 2.527323 1.506669 2.481832 17 C 7.229026 4.805509 4.827543 3.916472 4.667651 18 C 6.667987 4.391126 4.281425 3.673975 4.351631 19 C 10.330494 8.961187 8.939249 8.924430 9.274596 20 C 7.366252 5.365358 5.294169 4.938756 5.488065 21 C 8.345200 6.398578 6.530825 6.145088 6.774871 22 C 9.214922 7.475286 7.596894 7.342408 7.890596 23 C 9.213388 7.668148 7.634507 7.542099 7.939731 24 C 8.334277 6.830337 6.609520 6.601391 6.880580 25 C 7.367930 5.636575 5.356559 5.241279 5.570696 26 C 3.313428 2.514658 1.525440 2.537089 3.000442 27 C 3.711277 3.579587 2.535115 3.621905 3.666178 28 C 4.379458 4.715227 3.805638 4.765443 4.658600 29 C 4.705269 5.072307 4.346934 5.118571 5.099417 30 C 4.392309 4.384549 3.843940 4.416955 4.642285 31 C 3.702389 3.103891 2.557425 3.121707 3.620387 32 H 3.128339 4.456548 5.220772 6.623066 7.623291 33 H 1.080487 2.867039 3.580541 4.883183 5.917523 34 H 4.326821 2.644621 1.931329 2.507982 3.107117 35 H 4.933357 2.744576 2.164614 1.092171 2.154604 36 H 8.153274 5.766488 5.886864 4.952380 5.664554 37 H 8.588675 6.546984 6.816530 6.306901 7.048968 38 H 10.049023 8.333749 8.556330 8.272491 8.869292 39 H 8.581167 7.288589 6.952888 7.078242 7.222969 40 H 6.822793 5.152615 4.643087 4.617558 4.797642 41 H 3.979958 3.821844 2.729825 3.865833 3.819177 42 H 5.536001 6.119008 5.429691 6.169034 6.063393 43 H 5.047556 5.061104 4.689136 5.087619 5.353322 44 H 2.737432 1.090178 2.183709 2.824582 4.234389 45 H 3.301970 1.089541 2.177438 2.730621 4.176339 46 H 6.050630 4.215427 2.777058 2.167137 1.091028 47 H 6.849809 4.714548 3.512396 2.173207 1.092111 48 H 5.885037 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718348 3.028922 2.501465 3.717648 1.398531 22 C 5.973392 4.403680 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540147 4.932863 3.762615 2.453797 2.418187 25 C 4.158406 3.753224 2.486497 3.719712 1.397670 26 C 3.869845 6.254709 5.768850 10.311385 6.779079 27 C 4.880529 7.249788 6.575020 10.562594 7.396993 28 C 6.130257 8.536177 7.923465 11.900648 8.774654 29 C 6.575740 8.987571 8.560700 12.938545 9.562234 30 C 5.867738 8.211904 7.964555 12.743815 9.100191 31 C 4.528020 6.853830 6.612097 11.496480 7.769607 32 H 6.742756 7.914491 7.011098 8.798138 7.081413 33 H 5.746391 7.658077 7.228181 11.255292 8.074456 34 H 2.474105 4.225373 3.211213 7.113467 3.810179 35 H 2.119766 4.262939 4.330782 9.802265 5.703119 36 H 3.490692 1.079139 2.203808 6.596899 2.931258 37 H 4.821504 2.743981 2.723854 4.582883 2.157278 38 H 6.860834 5.069339 4.645772 2.670527 3.401931 39 H 6.182215 5.870254 4.631731 2.672863 3.401049 40 H 3.778542 4.019616 2.684243 4.593211 2.146479 41 H 4.904322 7.156601 6.307584 9.811082 6.943513 42 H 7.639392 10.053117 9.636627 13.957834 10.632570 43 H 6.506231 8.763122 8.656875 13.628137 9.867357 44 H 3.400081 5.170457 5.022244 9.879307 6.135984 45 H 2.558890 3.943969 3.543069 8.124868 4.482537 46 H 2.770012 4.799540 4.202640 8.595146 5.103874 47 H 2.686102 4.466793 4.388919 9.434079 5.580476 48 H 3.436651 5.700048 5.408249 10.257250 6.537441 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042188 9.084494 9.045286 7.945187 6.735482 27 C 8.719925 9.630796 9.394178 8.181395 7.095204 28 C 10.100114 11.012919 10.754784 9.521522 8.457578 29 C 10.849748 11.861601 11.730243 10.552625 9.408176 30 C 10.321267 11.431532 11.461757 10.378843 9.147444 31 C 8.966259 10.098745 10.187349 9.154949 7.893513 32 H 7.840304 8.276778 8.007495 7.256976 6.763307 33 H 9.082908 10.036287 10.088893 9.190220 8.144468 34 H 5.130280 6.017330 5.859947 4.746449 3.564707 35 H 6.797619 8.066599 8.396720 7.543983 6.170926 36 H 2.929310 4.245971 5.259983 5.268291 4.272707 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141938 1.082839 41 H 8.285344 9.081948 8.713667 7.448300 6.463003 42 H 11.926865 12.928189 12.768842 11.571001 10.447682 43 H 11.040673 12.203092 12.317371 11.281494 10.017637 44 H 7.090722 8.244594 8.557843 7.787062 6.556674 45 H 5.413399 6.511692 6.812656 6.099672 4.913871 46 H 6.457838 7.445106 7.323657 6.167774 4.937642 47 H 6.776726 7.932028 8.084694 7.119817 5.807984 48 H 7.837830 8.941689 8.944259 7.835611 6.553097 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660981 5.655545 6.493292 7.263072 7.268239 33 H 3.139877 3.619067 4.026080 4.049348 3.616200 34 H 3.201537 3.615002 4.998083 5.879700 5.637723 35 H 2.758637 4.033983 4.985817 5.040568 4.088534 36 H 7.308524 8.324963 9.605878 10.026600 9.206678 37 H 8.337267 9.154977 10.520285 11.155489 10.503014 38 H 10.059567 10.651273 12.034947 12.853444 12.376990 39 H 8.172584 8.225672 9.514340 10.638506 10.605616 40 H 5.921374 6.165202 7.505956 8.506557 8.338138 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899077 4.952537 4.021220 45 H 3.460110 4.490119 5.708638 6.124916 5.416835 46 H 3.319206 3.651108 4.734085 5.440779 5.224098 47 H 4.011040 4.727887 5.640800 5.965559 5.414584 48 H 2.674017 3.196307 3.933212 4.245559 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516394 0.000000 33 H 3.128582 4.158445 0.000000 34 H 4.437025 4.934863 4.911514 0.000000 35 H 2.822059 7.124886 4.814848 3.506071 0.000000 36 H 7.851669 8.718825 8.589387 5.264568 5.207349 37 H 9.126895 8.297991 9.263202 5.657314 6.806053 38 H 11.029177 9.025753 10.875272 7.038944 8.934044 39 H 9.456521 7.310852 9.459533 5.028762 8.083671 40 H 7.142065 6.411529 7.557780 2.781615 5.630652 41 H 3.363022 5.301000 4.159852 3.175948 4.518453 42 H 3.383933 8.049197 4.813692 6.931872 6.047470 43 H 2.131760 8.058597 4.140117 6.556103 4.556135 44 H 2.785539 5.155751 2.705620 3.635898 2.578558 45 H 4.092608 4.583712 3.796954 2.550771 3.021597 46 H 4.245168 7.382249 6.227257 2.679908 3.059485 47 H 4.435594 8.574532 6.849003 3.916086 2.519363 48 H 3.077754 7.890653 5.746828 3.777892 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318230 0.000000 38 H 4.710403 2.458444 0.000000 39 H 6.280015 4.949500 4.293819 0.000000 40 H 4.740659 4.289742 4.949694 2.472888 0.000000 41 H 8.232531 8.831811 10.124633 7.389886 5.487405 42 H 11.088046 12.237908 13.925105 11.616297 9.525974 43 H 9.708395 11.138144 13.116466 11.561533 9.251112 44 H 6.066311 7.098698 9.049551 8.302188 6.116834 45 H 4.852501 5.510521 7.327799 6.672215 4.604583 46 H 5.807949 6.890396 8.470662 6.393361 4.055637 47 H 5.354500 6.961467 8.862523 7.537733 5.147839 48 H 6.693430 8.112303 9.930209 8.103162 5.716237 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951107 4.496249 0.000000 45 H 4.572981 7.182440 6.060080 1.771719 0.000000 46 H 3.492036 6.395903 6.057940 4.764046 4.401443 47 H 4.896175 6.880266 5.993623 4.925797 4.822363 48 H 3.557670 5.141866 4.557523 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724174 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5204124952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000011 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3609 3360. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3477. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2811 2692. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000166 -0.000000607 -0.000000561 2 9 0.000000078 -0.000000057 -0.000000144 3 9 0.000000736 0.000000815 0.000000370 4 8 0.000000225 0.000000252 0.000000072 5 7 -0.000000547 0.000000430 0.000000567 6 7 -0.000000288 0.000000006 0.000000348 7 7 -0.000000488 0.000000502 0.000000853 8 7 -0.000000041 -0.000000196 -0.000000201 9 7 -0.000000425 -0.000000082 0.000000039 10 6 -0.000000460 0.000000477 0.000000769 11 6 -0.000000214 -0.000000004 0.000000333 12 6 -0.000000255 0.000000017 0.000000125 13 6 0.000000063 0.000000047 0.000000017 14 6 0.000000185 -0.000000096 -0.000000280 15 6 0.000000467 -0.000000031 -0.000000395 16 6 0.000000097 -0.000000309 -0.000000318 17 6 -0.000000165 -0.000000621 -0.000000543 18 6 -0.000000099 -0.000000438 -0.000000326 19 6 -0.000000056 -0.000000415 0.000000289 20 6 -0.000000225 -0.000000349 -0.000000246 21 6 -0.000000438 -0.000000575 -0.000000341 22 6 -0.000000691 -0.000000415 -0.000000130 23 6 -0.000000334 -0.000000193 -0.000000130 24 6 -0.000000033 -0.000000007 -0.000000240 25 6 -0.000000064 -0.000000047 -0.000000131 26 6 0.000000265 0.000000231 0.000000075 27 6 0.000000429 0.000000445 0.000000195 28 6 0.000000515 0.000000627 0.000000291 29 6 0.000000528 0.000000527 0.000000184 30 6 0.000000373 0.000000307 0.000000076 31 6 0.000000225 0.000000177 -0.000000025 32 1 -0.000000568 0.000000453 0.000000880 33 1 -0.000000269 0.000000275 0.000000523 34 1 0.000000100 0.000000061 0.000000047 35 1 0.000000137 -0.000000231 -0.000000327 36 1 -0.000000311 -0.000000769 -0.000000623 37 1 -0.000000515 -0.000000761 -0.000000366 38 1 -0.000000607 -0.000000660 -0.000000180 39 1 0.000000111 0.000000134 0.000000090 40 1 0.000000153 0.000000047 -0.000000043 41 1 0.000000438 0.000000517 0.000000264 42 1 0.000000639 0.000000651 0.000000247 43 1 0.000000347 0.000000232 0.000000011 44 1 -0.000000296 -0.000000143 0.000000093 45 1 -0.000000341 -0.000000155 0.000000071 46 1 0.000000588 0.000000064 -0.000000311 47 1 0.000000583 -0.000000188 -0.000000596 48 1 0.000000615 0.000000053 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000880 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000096 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= -4.05D-11 DEPred=-8.05D-12 R= 5.02D+00 Trust test= 5.02D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.41230327D-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= 2.32132180D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000398 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-8.024260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972960 7.928187 6.664831 2 9 0 -2.016158 10.804529 2.820274 3 9 0 2.344721 9.414218 -0.075982 4 8 0 1.087814 8.427460 4.442846 5 7 0 1.127876 11.183903 5.098880 6 7 0 2.113236 10.903723 5.981246 7 7 0 2.743746 12.571427 4.596200 8 7 0 -0.486062 7.382806 6.488525 9 7 0 3.760064 4.253370 12.002152 10 6 0 3.054948 11.758977 5.639470 11 6 0 1.526743 12.177207 4.283537 12 6 0 -0.105709 10.428690 5.104398 13 6 0 -0.056832 9.192874 4.166629 14 6 0 -1.345898 8.330530 4.365783 15 6 0 -1.351041 7.105480 3.440791 16 6 0 -1.469462 7.876120 5.796969 17 6 0 -2.189807 7.236946 8.030566 18 6 0 -0.870090 7.019972 7.764922 19 6 0 2.981419 4.724947 11.288179 20 6 0 0.124256 6.439275 8.684709 21 6 0 -0.111607 6.383493 10.062079 22 6 0 0.818863 5.820900 10.917624 23 6 0 2.013452 5.308018 10.404198 24 6 0 2.264030 5.367402 9.031249 25 6 0 1.324914 5.929178 8.183008 26 6 0 0.055926 9.654896 2.717218 27 6 0 1.166434 9.314370 1.949498 28 6 0 1.262905 9.758374 0.642230 29 6 0 0.289380 10.541636 0.048763 30 6 0 -0.823595 10.889383 0.803622 31 6 0 -0.916903 10.443668 2.108421 32 1 0 3.998586 11.804234 6.164332 33 1 0 0.904351 12.576046 3.495497 34 1 0 0.953496 8.014714 5.316064 35 1 0 -2.208356 8.957944 4.130506 36 1 0 -2.739672 7.013041 8.931707 37 1 0 -1.023549 6.799205 10.475477 38 1 0 0.630506 5.783463 11.984218 39 1 0 3.191779 4.971291 8.635017 40 1 0 1.514504 5.971155 7.117722 41 1 0 1.950154 8.707140 2.381130 42 1 0 0.405459 10.868382 -0.977349 43 1 0 -1.620071 11.500002 0.395496 44 1 0 -0.926487 11.086847 4.818668 45 1 0 -0.258434 10.105044 6.133489 46 1 0 -0.459462 6.501169 3.614682 47 1 0 -2.233450 6.489534 3.626989 48 1 0 -1.363317 7.411835 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895858 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655789 4.232947 4.793049 0.000000 5 N 5.465230 3.901401 5.602829 2.833718 0.000000 6 N 5.932158 5.201297 6.241973 3.090314 1.352037 7 N 7.649813 5.378897 5.653006 4.465209 2.188366 8 N 2.552095 5.244564 7.431872 2.784455 4.357091 9 N 9.344779 12.672384 13.210560 9.039196 10.129949 10 C 7.215399 5.880047 6.218417 4.049756 2.082439 11 C 6.631143 4.071552 5.225763 3.778708 1.345561 12 C 4.112006 3.001383 5.819803 2.422203 1.446413 13 C 4.042802 2.872118 4.880184 1.404411 2.497363 14 C 2.845142 2.993078 5.875740 2.436860 3.846911 15 C 3.701608 3.809250 5.599698 2.949535 5.052506 16 C 1.736779 4.211315 7.169748 2.945723 4.263205 17 C 1.719411 6.317036 9.540366 5.003185 5.931296 18 C 2.541086 6.331342 8.806089 4.104948 5.332726 19 C 8.190893 11.560386 12.310110 8.009552 9.135707 20 C 3.986166 7.617639 9.514750 4.782753 6.031328 21 C 4.702628 8.695781 10.862740 6.098540 7.015240 22 C 6.074935 9.921743 11.666171 6.984929 7.919284 23 C 6.761099 10.196338 11.260764 6.791571 7.965969 24 C 6.291552 9.298311 9.966188 5.639227 7.112388 25 C 4.977210 7.980647 9.021997 4.504047 6.096130 26 C 5.266813 2.371879 3.619182 2.355670 3.026426 27 C 6.425764 3.620458 2.345400 2.647560 3.662683 28 C 7.587085 4.073152 1.343353 4.030716 4.681035 29 C 7.825940 3.614677 2.347564 4.941175 5.159386 30 C 6.909574 2.344417 3.603893 4.791503 4.726968 31 C 5.596060 1.358424 4.058273 3.678794 3.697555 32 H 7.992290 6.954084 6.883965 4.778986 3.124256 33 H 6.832335 3.481892 4.982699 4.259330 2.135149 34 H 4.152556 4.778168 5.741802 0.975147 3.181405 35 H 2.840391 2.272339 6.215564 3.353164 4.125904 36 H 2.455737 7.228311 10.618624 6.066309 6.858905 37 H 4.426717 8.696553 11.380546 6.595582 7.263745 38 H 6.773529 10.779324 12.710993 8.004508 8.764702 39 H 7.115397 9.744768 9.815224 5.826325 7.440463 40 H 4.916545 7.368524 8.018312 3.656564 5.603387 41 H 6.572208 4.508162 2.587092 2.252227 3.767846 42 H 8.857842 4.504469 2.586076 5.983496 6.127153 43 H 7.341167 2.553452 4.504704 5.757968 5.456460 44 H 4.192076 2.293614 6.120138 3.357229 2.075656 45 H 3.519898 3.815268 6.768396 2.735862 2.038678 46 H 4.202078 4.644706 5.474513 2.605862 5.162410 47 H 3.441669 4.395132 6.574604 3.930900 5.958362 48 H 4.593692 3.481196 4.884396 3.352528 5.268181 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405739 6.397995 0.000000 9 N 9.120886 11.183519 7.630403 0.000000 10 C 1.317228 1.358430 5.693023 9.864839 0.000000 11 C 2.201806 1.316914 5.647976 11.285032 2.085397 12 C 2.432743 3.601248 3.367177 10.032835 3.470694 13 C 3.305910 4.409353 2.975195 10.018125 4.293870 14 C 4.603982 5.896057 2.478615 10.050285 5.722234 15 C 5.734264 6.926675 3.180217 10.370865 6.775098 16 C 4.694259 6.421750 1.299494 8.886876 5.964199 17 C 6.013414 8.036884 2.302589 7.750884 7.326224 18 C 5.212031 7.342974 1.381418 6.859048 6.510118 19 C 8.191127 10.315344 6.490325 1.156906 9.021691 20 C 5.585343 7.821823 2.466975 5.385416 6.794237 21 C 6.483487 8.736097 3.729495 4.826091 7.647376 22 C 7.202661 9.446438 4.874351 3.504856 8.253468 23 C 7.133329 9.328627 5.087712 2.591600 8.087164 24 C 6.322667 8.473357 4.253270 3.507913 7.278871 25 C 5.496846 7.680999 2.874707 4.829508 6.591598 26 C 4.055363 4.388747 4.436090 11.362531 4.686239 27 C 4.435929 4.483454 5.202350 11.549740 4.812326 28 C 5.526299 5.073464 6.548387 12.868127 5.673291 29 C 6.217067 5.551860 7.214572 13.945303 6.355021 30 C 5.952560 5.471640 6.687909 13.800496 6.259769 31 C 4.938843 4.910881 5.360952 12.572976 5.474846 32 H 2.097375 2.149941 6.306044 9.547386 1.080732 33 H 3.230637 2.143582 6.153145 12.238677 3.144724 34 H 3.183370 4.948418 1.961198 8.168739 4.305833 35 H 5.087972 6.147963 3.317772 10.941566 6.150213 36 H 6.884283 8.930854 3.344343 7.699999 8.181708 37 H 6.847233 9.059633 4.065129 5.629829 8.038684 38 H 8.028152 10.253051 5.831575 3.483625 9.046575 39 H 6.587830 8.618285 4.893807 3.489407 7.420560 40 H 5.097087 7.171660 2.528025 5.643668 6.169043 41 H 4.220475 4.524272 4.955774 10.755274 4.599028 42 H 7.165180 6.279522 8.287540 14.949221 7.182983 43 H 6.744905 6.151160 7.440583 14.702857 7.030088 44 H 3.259607 3.965360 4.086846 10.966431 4.120351 45 H 2.507167 4.178443 2.754713 9.210409 3.736047 46 H 5.621556 6.933394 3.006155 9.654360 6.640436 47 H 6.627313 7.918414 3.469826 10.538786 7.732028 48 H 6.095226 6.952793 4.188056 11.338057 6.996797 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380476 1.552108 0.000000 14 C 4.801641 2.546742 1.563646 0.000000 15 C 5.891882 3.919459 2.561060 1.535051 0.000000 16 C 5.455921 2.975750 2.527325 1.506669 2.481831 17 C 7.229049 4.805533 4.827551 3.916472 4.667638 18 C 6.667978 4.391130 4.281426 3.673976 4.351636 19 C 10.330405 8.961148 8.939229 8.924431 9.274623 20 C 7.366217 5.365346 5.294162 4.938758 5.488079 21 C 8.345230 6.398613 6.530846 6.145097 6.774874 22 C 9.214925 7.475303 7.596906 7.342415 7.890606 23 C 9.213313 7.668116 7.634491 7.542100 7.939756 24 C 8.334136 6.830260 6.609476 6.601385 6.880616 25 C 7.367800 5.636499 5.356514 5.241273 5.570731 26 C 3.313413 2.514659 1.525440 2.537089 3.000439 27 C 3.711252 3.579588 2.535115 3.621903 3.666174 28 C 4.379438 4.715228 3.805638 4.765442 4.658595 29 C 4.705260 5.072308 4.346935 5.118573 5.099412 30 C 4.392310 4.384550 3.843941 4.416958 4.642282 31 C 3.702390 3.103891 2.557426 3.121710 3.620385 32 H 3.128339 4.456548 5.220770 6.623059 7.623285 33 H 1.080486 2.867041 3.580522 4.883177 5.917506 34 H 4.326786 2.644617 1.931328 2.507985 3.107128 35 H 4.933360 2.744573 2.164613 1.092171 2.154604 36 H 8.153306 5.766516 5.886873 4.952379 5.664539 37 H 8.588773 6.547066 6.816580 6.306919 7.048961 38 H 10.049065 8.333790 8.556356 8.272502 8.869296 39 H 8.580964 7.288476 6.952822 7.078231 7.223016 40 H 6.822598 5.152493 4.643008 4.617545 4.797693 41 H 3.979924 3.821845 2.729824 3.865830 3.819173 42 H 5.535993 6.119009 5.429691 6.169035 6.063389 43 H 5.047564 5.061103 4.689136 5.087622 5.353319 44 H 2.737442 1.090178 2.183709 2.824587 4.234391 45 H 3.301975 1.089541 2.177438 2.730616 4.176338 46 H 6.050602 4.215426 2.777055 2.167137 1.091028 47 H 6.849798 4.714549 3.512396 2.173208 1.092111 48 H 5.885026 4.246418 2.832501 2.175841 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739097 6.607856 5.702158 0.000000 20 C 3.597708 2.533589 1.473751 4.228517 0.000000 21 C 4.718354 3.028917 2.501466 3.717649 1.398531 22 C 5.973396 4.403679 3.772250 2.452565 2.418837 23 C 6.320791 5.198296 4.267480 1.434696 2.793823 24 C 5.540144 4.932872 3.762617 2.453798 2.418188 25 C 4.158401 3.753234 2.486498 3.719713 1.397671 26 C 3.869847 6.254715 5.768851 10.311366 6.779073 27 C 4.880527 7.249789 6.575017 10.562572 7.396984 28 C 6.130256 8.536178 7.923462 11.900626 8.774646 29 C 6.575742 8.987577 8.560701 12.938525 9.562228 30 C 5.867743 8.211915 7.964559 12.743796 9.100188 31 C 4.528025 6.853842 6.612102 11.496462 7.769604 32 H 6.742743 7.914491 7.011067 8.797996 7.081350 33 H 5.746396 7.658110 7.228180 11.255215 8.074430 34 H 2.474107 4.225376 3.211212 7.113451 3.810172 35 H 2.119766 4.262939 4.330781 9.802260 5.703117 36 H 3.490691 1.079139 2.203809 6.596910 2.931263 37 H 4.821516 2.743969 2.723857 4.582882 2.157280 38 H 6.860840 5.069334 4.645773 2.670528 3.401931 39 H 6.182209 5.870266 4.631732 2.672864 3.401050 40 H 3.778536 4.019631 2.684246 4.593211 2.146479 41 H 4.904317 7.156597 6.307577 9.811059 6.943503 42 H 7.639394 10.053122 9.636627 13.957813 10.632565 43 H 6.506237 8.763136 8.656881 13.628119 9.867355 44 H 3.400097 5.170494 5.022257 9.879275 6.135981 45 H 2.558894 3.943995 3.543073 8.124834 4.482526 46 H 2.770012 4.799531 4.202650 8.595184 5.103895 47 H 2.686097 4.466769 4.388918 9.434111 5.580488 48 H 3.436651 5.700036 5.408255 10.257279 6.537455 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397748 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042208 9.084506 9.045270 7.945144 6.735440 27 C 8.719942 9.630806 9.394160 8.181349 7.095160 28 C 10.100131 11.012928 10.754767 9.521477 8.457536 29 C 10.849767 11.861612 11.730227 10.552583 9.408137 30 C 10.321288 11.431545 11.461742 10.378803 9.147408 31 C 8.966281 10.098759 10.187336 9.154910 7.893477 32 H 7.840316 8.276757 8.007374 7.256770 6.763125 33 H 9.082944 10.036297 10.088830 9.190094 8.144353 34 H 5.130300 6.017343 5.859933 4.746405 3.564656 35 H 6.797625 8.066602 8.396716 7.543972 6.170915 36 H 2.929299 4.245967 5.259993 5.268308 4.272724 37 H 1.084136 2.132383 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152171 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285359 9.081956 8.713648 7.448252 6.462955 42 H 11.926884 12.928200 12.768826 11.570960 10.447644 43 H 11.040695 12.203105 12.317357 11.281457 10.017603 44 H 7.090763 8.244617 8.557818 7.786995 6.556610 45 H 5.413439 6.511713 6.812627 6.099598 4.913795 46 H 6.457847 7.445122 7.323691 6.167823 4.937690 47 H 6.776713 7.932027 8.084722 7.119869 5.808034 48 H 7.837836 8.941701 8.944285 7.835645 6.553129 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426562 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392550 2.375050 2.714942 2.388914 1.381980 32 H 5.660991 5.655558 6.493312 7.263095 7.268260 33 H 3.139850 3.619023 4.026036 4.049320 3.616189 34 H 3.201536 3.614999 4.998081 5.879699 5.637723 35 H 2.758641 4.033986 4.985821 5.040575 4.088542 36 H 7.308532 8.324964 9.605879 10.026607 9.206690 37 H 8.337314 9.155020 10.520328 11.155534 10.503062 38 H 10.059593 10.651297 12.034971 12.853470 12.377017 39 H 8.172519 8.225602 9.514271 10.638441 10.605555 40 H 5.921303 6.165126 7.505886 8.506493 8.338078 41 H 2.144597 1.081320 2.145035 3.400513 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726116 3.969147 4.899072 4.952533 4.021215 45 H 3.460110 4.490122 5.708640 6.124917 5.416833 46 H 3.319195 3.651092 4.734068 5.440764 5.224086 47 H 4.011040 4.727884 5.640798 5.965560 5.414588 48 H 2.674020 3.196311 3.933213 4.245558 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516409 0.000000 33 H 3.128575 4.158445 0.000000 34 H 4.437025 4.934835 4.911480 0.000000 35 H 2.822066 7.124882 4.814856 3.506072 0.000000 36 H 7.851683 8.718831 8.589430 5.264572 5.207348 37 H 9.126944 8.298080 9.263304 5.657359 6.806069 38 H 11.029205 9.025781 10.875319 7.038968 8.934051 39 H 9.456460 7.310563 9.459349 5.028695 8.083655 40 H 7.142004 6.411274 7.557605 2.781516 5.630635 41 H 3.363023 5.301008 4.159802 3.175944 4.518454 42 H 3.383933 8.049223 4.813664 6.931870 6.047478 43 H 2.131760 8.058619 4.140119 6.556103 4.556143 44 H 2.785535 5.155754 2.705635 3.635896 2.578562 45 H 4.092606 4.583712 3.796962 2.550772 3.021585 46 H 4.245159 7.382236 6.227224 2.679920 3.059485 47 H 4.435597 8.574522 6.848994 3.916092 2.519367 48 H 3.077752 7.890659 5.746811 3.777908 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318195 0.000000 38 H 4.710391 2.458441 0.000000 39 H 6.280038 4.949500 4.293820 0.000000 40 H 4.740684 4.289743 4.949693 2.472885 0.000000 41 H 8.232527 8.831850 10.124656 7.389810 5.487323 42 H 11.088052 12.237953 13.925131 11.616232 9.525912 43 H 9.708410 11.138193 13.116494 11.561474 9.251056 44 H 6.066352 7.098787 9.049598 8.302087 6.116730 45 H 4.852531 5.510611 7.327845 6.672108 4.604462 46 H 5.807937 6.890394 8.470672 6.393423 4.055706 47 H 5.354471 6.961433 8.862509 7.537806 5.147921 48 H 6.693415 8.112301 9.930216 8.103206 5.716282 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458661 5.951102 4.496244 0.000000 45 H 4.572985 7.182441 6.060077 1.771718 0.000000 46 H 3.492021 6.395888 6.057929 4.764046 4.401445 47 H 4.896171 6.880267 5.993628 4.925803 4.822359 48 H 3.557676 5.141865 4.557518 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308879 0.0724180 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5218079559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000013 -0.000022 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 402. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2354 1321. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000192 -0.000000574 -0.000000553 2 9 0.000000115 -0.000000128 -0.000000019 3 9 0.000000588 0.000000891 0.000000491 4 8 -0.000000171 0.000000255 0.000000070 5 7 0.000000272 -0.000000579 0.000000201 6 7 -0.000000896 0.000000533 0.000000498 7 7 -0.000000405 0.000000359 0.000000562 8 7 0.000000249 -0.000000306 -0.000000074 9 7 -0.000000324 -0.000000266 0.000000182 10 6 -0.000000621 0.000000172 0.000000715 11 6 -0.000000290 0.000001040 0.000000964 12 6 -0.000000357 0.000000012 0.000000304 13 6 0.000000579 0.000000022 -0.000000231 14 6 -0.000000000 -0.000000482 -0.000000317 15 6 0.000000847 0.000000024 -0.000000441 16 6 -0.000000079 -0.000000079 -0.000000418 17 6 -0.000000364 -0.000000719 -0.000000340 18 6 -0.000000190 -0.000000241 -0.000000600 19 6 -0.000000601 0.000000083 -0.000000268 20 6 -0.000000099 -0.000000441 -0.000000061 21 6 -0.000000350 -0.000000418 -0.000000301 22 6 -0.000000050 -0.000000670 -0.000000231 23 6 -0.000000390 -0.000000240 -0.000000064 24 6 0.000000059 -0.000000168 0.000000370 25 6 -0.000000246 -0.000000141 -0.000000057 26 6 0.000000086 0.000000295 0.000000085 27 6 0.000000297 0.000000594 0.000000167 28 6 0.000000768 0.000000507 0.000000097 29 6 0.000000478 0.000000569 0.000000355 30 6 0.000000353 0.000000309 -0.000000045 31 6 0.000000294 -0.000000002 0.000000132 32 1 -0.000000604 0.000000445 0.000000854 33 1 -0.000000399 0.000000178 0.000000420 34 1 0.000000017 0.000000087 0.000000204 35 1 0.000000198 -0.000000213 -0.000000429 36 1 -0.000000293 -0.000000860 -0.000000590 37 1 -0.000000565 -0.000000652 -0.000000472 38 1 -0.000000565 -0.000000618 -0.000000345 39 1 -0.000000098 0.000000123 0.000000121 40 1 0.000000051 0.000000044 -0.000000173 41 1 0.000000441 0.000000516 0.000000212 42 1 0.000000645 0.000000646 0.000000200 43 1 0.000000381 0.000000208 -0.000000047 44 1 -0.000000247 -0.000000041 0.000000005 45 1 -0.000000237 -0.000000100 0.000000066 46 1 0.000000459 0.000000076 -0.000000349 47 1 0.000000463 -0.000000206 -0.000000563 48 1 0.000000610 0.000000160 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001040 RMS 0.000000406 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 0.000000103 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= 2.27D-12 DEPred=-8.02D-11 R=-2.83D-02 Trust test=-2.83D-02 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-8.92273014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132168D-03 Quartic linear search produced a step of -0.60705. Iteration 1 RMS(Cart)= 0.00004210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 R18 2.93306 0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 0.00000 -0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 -0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 0.00000 -0.00000 1.92950 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 0.00000 1.96770 A16 1.90275 -0.00000 -0.00000 0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 0.00000 -0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00539 D83 0.00864 0.00000 0.00000 -0.00000 0.00000 0.00864 D84 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D85 0.00649 0.00000 0.00000 0.00000 0.00000 0.00649 D86 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D87 -3.11616 -0.00000 0.00000 0.00000 0.00000 -3.11616 D88 0.01612 0.00000 0.00000 -0.00000 0.00000 0.01612 D89 3.14058 0.00000 0.00000 -0.00000 -0.00000 3.14058 D90 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D91 0.00825 0.00000 0.00000 -0.00000 0.00000 0.00825 D92 -3.13042 -0.00000 0.00000 -0.00000 0.00000 -3.13042 D93 3.13959 -0.00000 -0.00000 -0.00000 -0.00000 3.13959 D94 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D95 -0.00492 -0.00000 -0.00000 -0.00000 -0.00000 -0.00493 D96 3.13918 0.00000 0.00000 -0.00000 -0.00000 3.13918 D97 -0.00042 0.00000 -0.00000 0.00000 0.00000 -0.00042 D98 -3.13546 0.00000 -0.00000 -0.00000 -0.00000 -3.13546 D99 3.13864 -0.00000 -0.00000 0.00000 -0.00000 3.13864 D100 0.00360 -0.00000 -0.00000 -0.00000 -0.00000 0.00360 D101 -3.12467 0.00000 -0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 0.00000 0.00000 0.00000 0.00000 0.01280 D103 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D104 3.13660 0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 -0.00000 0.00000 -3.13786 D108 0.00030 -0.00000 0.00000 -0.00000 0.00000 0.00030 D109 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 -0.00000 0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 -0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 -0.00000 -0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 0.00000 0.00000 -0.00000 0.00000 -0.00103 D115 -0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00028 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D121 3.13851 -0.00000 -0.00000 0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 -0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 -0.00000 0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.523307D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972944 7.928216 6.664839 2 9 0 -2.016157 10.804516 2.820273 3 9 0 2.344733 9.414232 -0.075978 4 8 0 1.087827 8.427467 4.442851 5 7 0 1.127864 11.183923 5.098867 6 7 0 2.113245 10.903753 5.981212 7 7 0 2.743693 12.571495 4.596183 8 7 0 -0.486054 7.382797 6.488526 9 7 0 3.760032 4.253307 12.002153 10 6 0 3.054931 11.759034 5.639434 11 6 0 1.526693 12.177254 4.283536 12 6 0 -0.105709 10.428689 5.104400 13 6 0 -0.056823 9.192874 4.166631 14 6 0 -1.345883 8.330521 4.365783 15 6 0 -1.351009 7.105466 3.440799 16 6 0 -1.469450 7.876121 5.796972 17 6 0 -2.189796 7.236970 8.030575 18 6 0 -0.870083 7.019977 7.764927 19 6 0 2.981395 4.724897 11.288180 20 6 0 0.124257 6.439268 8.684714 21 6 0 -0.111585 6.383536 10.062089 22 6 0 0.818878 5.820928 10.917633 23 6 0 2.013437 5.307982 10.404200 24 6 0 2.263993 5.367317 9.031246 25 6 0 1.324885 5.929107 8.183005 26 6 0 0.055935 9.654896 2.717220 27 6 0 1.166445 9.314378 1.949501 28 6 0 1.262915 9.758381 0.642233 29 6 0 0.289385 10.541636 0.048764 30 6 0 -0.823594 10.889376 0.803622 31 6 0 -0.916900 10.443662 2.108422 32 1 0 3.998578 11.804302 6.164280 33 1 0 0.904277 12.576091 3.495514 34 1 0 0.953508 8.014715 5.316066 35 1 0 -2.208345 8.957926 4.130496 36 1 0 -2.739661 7.013074 8.931719 37 1 0 -1.023502 6.799299 10.475490 38 1 0 0.630539 5.783529 11.984232 39 1 0 3.191718 4.971158 8.635009 40 1 0 1.514456 5.971047 7.117714 41 1 0 1.950169 8.707152 2.381134 42 1 0 0.405462 10.868381 -0.977348 43 1 0 -1.620073 11.499989 0.395494 44 1 0 -0.926500 11.086834 4.818678 45 1 0 -0.258416 10.105042 6.133493 46 1 0 -0.459432 6.501158 3.614705 47 1 0 -2.233420 6.489518 3.626988 48 1 0 -1.363272 7.411815 2.393486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895838 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655786 4.232947 4.793051 0.000000 5 N 5.465210 3.901386 5.602820 2.833727 0.000000 6 N 5.932156 5.201283 6.241940 3.090312 1.352037 7 N 7.649791 5.378870 5.653014 4.465239 2.188366 8 N 2.552095 5.244564 7.431877 2.784461 4.357114 9 N 9.344777 12.672396 13.210582 9.039212 10.130011 10 C 7.215392 5.880026 6.218393 4.049770 2.082438 11 C 6.631112 4.071527 5.225786 3.778741 1.345561 12 C 4.111979 3.001382 5.819803 2.422202 1.446413 13 C 4.042792 2.872117 4.880184 1.404411 2.497363 14 C 2.845143 2.993078 5.875739 2.436859 3.846913 15 C 3.701624 3.809258 5.599700 2.949529 5.052506 16 C 1.736779 4.211308 7.169750 2.945724 4.263208 17 C 1.719411 6.317023 9.540369 5.003185 5.931292 18 C 2.541085 6.331337 8.806094 4.104952 5.332741 19 C 8.190890 11.560396 12.310130 8.009567 9.135765 20 C 3.986165 7.617639 9.514759 4.782761 6.031358 21 C 4.702629 8.695766 10.862735 6.098531 7.015235 22 C 6.074934 9.921734 11.666171 6.984925 7.919295 23 C 6.761097 10.196345 11.260780 6.791585 7.966020 24 C 6.291549 9.298333 9.966221 5.639260 7.112475 25 C 4.977207 7.980668 9.022028 4.504081 6.096213 26 C 5.266804 2.371879 3.619182 2.355671 3.026417 27 C 6.425760 3.620458 2.345400 2.647562 3.662676 28 C 7.587080 4.073153 1.343353 4.030717 4.681025 29 C 7.825931 3.614677 2.347564 4.941176 5.159372 30 C 6.909561 2.344417 3.603893 4.791504 4.726952 31 C 5.596045 1.358424 4.058273 3.678795 3.697541 32 H 7.992291 6.954063 6.883927 4.778996 3.124255 33 H 6.832291 3.481862 4.982753 4.259368 2.135149 34 H 4.152552 4.778168 5.741803 0.975147 3.181424 35 H 2.840389 2.272337 6.215558 3.353163 4.125906 36 H 2.455738 7.228296 10.618626 6.066309 6.858898 37 H 4.426718 8.696521 11.380525 6.595557 7.263703 38 H 6.773530 10.779306 12.710984 8.004495 8.764693 39 H 7.115393 9.744803 9.815273 5.826373 7.440581 40 H 4.916540 7.368558 8.018359 3.656625 5.603506 41 H 6.572207 4.508162 2.587091 2.252229 3.767844 42 H 8.857834 4.504469 2.586076 5.983497 6.127138 43 H 7.341151 2.553452 4.504704 5.757969 5.456443 44 H 4.192029 2.293617 6.120149 3.357229 2.075655 45 H 3.519881 3.815277 6.768392 2.735854 2.038678 46 H 4.202089 4.644718 5.474531 2.605860 5.162416 47 H 3.441698 4.395133 6.574602 3.930898 5.958364 48 H 4.593710 3.481210 4.884387 3.352512 5.268173 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405775 6.398031 0.000000 9 N 9.120969 11.183630 7.630403 0.000000 10 C 1.317228 1.358431 5.693064 9.864953 0.000000 11 C 2.201806 1.316914 5.648003 11.285114 2.085397 12 C 2.432743 3.601248 3.367184 10.032861 3.470694 13 C 3.305905 4.409362 2.975200 10.018140 4.293872 14 C 4.603987 5.896064 2.478614 10.050284 5.722241 15 C 5.734260 6.926685 3.180205 10.370841 6.775101 16 C 4.694273 6.421759 1.299494 8.886875 5.964214 17 C 6.013431 8.036885 2.302590 7.750880 7.326239 18 C 5.212063 7.343001 1.381418 6.859047 6.510155 19 C 8.191206 10.315446 6.490325 1.156906 9.021797 20 C 5.585394 7.821875 2.466975 5.385415 6.794298 21 C 6.483501 8.736107 3.729491 4.826090 7.647396 22 C 7.202690 9.446470 4.874348 3.504856 8.253509 23 C 7.133403 9.328716 5.087712 2.591600 8.087260 24 C 6.322780 8.473492 4.253274 3.507912 7.279012 25 C 5.496954 7.681121 2.874712 4.829508 6.591726 26 C 4.055343 4.388746 4.436094 11.362547 4.686225 27 C 4.435903 4.483463 5.202355 11.549759 4.812309 28 C 5.526268 5.073463 6.548391 12.868147 5.673266 29 C 6.217036 5.551844 7.214576 13.945321 6.354989 30 C 5.952534 5.471616 6.687911 13.800512 6.259739 31 C 4.938822 4.910862 5.360955 12.572991 5.474823 32 H 2.097375 2.149941 6.306089 9.547524 1.080732 33 H 3.230636 2.143582 6.153165 12.238749 3.144724 34 H 3.183387 4.948458 1.961203 8.168753 4.305865 35 H 5.087979 6.147960 3.317774 10.941570 6.150217 36 H 6.884298 8.930850 3.344343 7.699993 8.181721 37 H 6.847208 9.059594 4.065120 5.629829 8.038658 38 H 8.028160 10.253056 5.831571 3.483624 9.046590 39 H 6.587976 8.618466 4.893812 3.489406 7.420744 40 H 5.097232 7.171823 2.528034 5.643668 6.169211 41 H 4.220452 4.524297 4.955781 10.755294 4.599021 42 H 7.165147 6.279503 8.287543 14.949241 7.182948 43 H 6.744880 6.151127 7.440585 14.702873 7.030055 44 H 3.259609 3.965354 4.086841 10.966448 4.120350 45 H 2.507170 4.178441 2.754721 9.210424 3.736047 46 H 5.621554 6.933419 3.006135 9.654325 6.640447 47 H 6.627317 7.918423 3.469818 10.538762 7.732036 48 H 6.095210 6.952793 4.188043 11.338030 6.996785 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380489 1.552108 0.000000 14 C 4.801646 2.546743 1.563646 0.000000 15 C 5.891893 3.919459 2.561059 1.535051 0.000000 16 C 5.455923 2.975744 2.527324 1.506669 2.481831 17 C 7.229038 4.805517 4.827547 3.916472 4.667644 18 C 6.667993 4.391127 4.281426 3.673975 4.351629 19 C 10.330480 8.961172 8.939243 8.924430 9.274601 20 C 7.366253 5.365353 5.294168 4.938757 5.488066 21 C 8.345225 6.398592 6.530835 6.145091 6.774868 22 C 9.214940 7.475293 7.596901 7.342410 7.890595 23 C 9.213378 7.668135 7.634503 7.542099 7.939735 24 C 8.334242 6.830307 6.609505 6.601388 6.880588 25 C 7.367898 5.636546 5.356543 5.241276 5.570704 26 C 3.313421 2.514659 1.525440 2.537089 3.000442 27 C 3.711274 3.579588 2.535115 3.621903 3.666175 28 C 4.379453 4.715228 3.805638 4.765441 4.658598 29 C 4.705260 5.072308 4.346935 5.118572 5.099418 30 C 4.392297 4.384550 3.843941 4.416957 4.642289 31 C 3.702379 3.103891 2.557425 3.121709 3.620391 32 H 3.128339 4.456548 5.220769 6.623066 7.623286 33 H 1.080487 2.867040 3.580540 4.883180 5.917520 34 H 4.326822 2.644620 1.931329 2.507981 3.107114 35 H 4.933356 2.744579 2.164614 1.092171 2.154604 36 H 8.153289 5.766498 5.886868 4.952379 5.664547 37 H 8.588724 6.547017 6.816552 6.306908 7.048962 38 H 10.049056 8.333766 8.556342 8.272495 8.869289 39 H 8.581110 7.288544 6.952864 7.078237 7.222981 40 H 6.822735 5.152567 4.643058 4.617552 4.797656 41 H 3.979958 3.821845 2.729824 3.865830 3.819171 42 H 5.535992 6.119010 5.429691 6.169034 6.063394 43 H 5.047543 5.061104 4.689136 5.087622 5.353327 44 H 2.737434 1.090178 2.183709 2.824580 4.234389 45 H 3.301971 1.089541 2.177438 2.730624 4.176340 46 H 6.050627 4.215426 2.777059 2.167137 1.091028 47 H 6.849805 4.714549 3.512396 2.173207 1.092111 48 H 5.885031 4.246416 2.832494 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718351 3.028921 2.501466 3.717648 1.398531 22 C 5.973394 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198294 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753228 2.486498 3.719713 1.397671 26 C 3.869846 6.254711 5.768852 10.311380 6.779079 27 C 4.880528 7.249789 6.575021 10.562590 7.396993 28 C 6.130257 8.536178 7.923465 11.900644 8.774654 29 C 6.575740 8.987573 8.560702 12.938541 9.562234 30 C 5.867740 8.211908 7.964557 12.743810 9.100191 31 C 4.528021 6.853834 6.612100 11.496475 7.769607 32 H 6.742763 7.914516 7.011113 8.798125 7.081423 33 H 5.746390 7.658086 7.228184 11.255279 8.074455 34 H 2.474106 4.225376 3.211216 7.113464 3.810180 35 H 2.119766 4.262939 4.330783 9.802264 5.703119 36 H 3.490691 1.079139 2.203808 6.596904 2.931260 37 H 4.821509 2.743976 2.723855 4.582882 2.157279 38 H 6.860837 5.069337 4.645773 2.670527 3.401931 39 H 6.182213 5.870259 4.631731 2.672864 3.401050 40 H 3.778540 4.019622 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811078 6.943513 42 H 7.639393 10.053118 9.636628 13.957830 10.632570 43 H 6.506233 8.763126 8.656878 13.628132 9.867358 44 H 3.400078 5.170460 5.022240 9.879288 6.135975 45 H 2.558894 3.943982 3.543070 8.124848 4.482530 46 H 2.770009 4.799530 4.202636 8.595151 5.103872 47 H 2.686103 4.466785 4.388919 9.434090 5.580479 48 H 3.436651 5.700043 5.408248 10.257253 6.537441 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042198 9.084501 9.045282 7.945173 6.735469 27 C 8.719935 9.630804 9.394175 8.181381 7.095190 28 C 10.100124 11.012926 10.754782 9.521509 8.457566 29 C 10.849758 11.861608 11.730240 10.552612 9.408164 30 C 10.321277 11.431539 11.461753 10.378830 9.147432 31 C 8.966269 10.098752 10.187346 9.154935 7.893501 32 H 7.840348 8.276812 8.007489 7.256932 6.763269 33 H 9.082930 10.036302 10.088884 9.190189 8.144438 34 H 5.130292 6.017339 5.859945 4.746435 3.564690 35 H 6.797623 8.066602 8.396719 7.543979 6.170922 36 H 2.929306 4.245970 5.259988 5.268298 4.272714 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285354 9.081956 8.713664 7.448286 6.462988 42 H 11.926874 12.928196 12.768839 11.570989 10.447671 43 H 11.040683 12.203099 12.317367 11.281482 10.017626 44 H 7.090730 8.244595 8.557827 7.787030 6.556643 45 H 5.413413 6.511697 6.812639 6.099636 4.913835 46 H 6.457832 7.445102 7.323660 6.167783 4.937650 47 H 6.776720 7.932026 8.084703 7.119835 5.808001 48 H 7.837828 8.941688 8.944262 7.835616 6.553101 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660972 5.655533 6.493277 7.263055 7.268224 33 H 3.139873 3.619069 4.026080 4.049344 3.616190 34 H 3.201536 3.615000 4.998082 5.879699 5.637723 35 H 2.758637 4.033982 4.985815 5.040568 4.088536 36 H 7.308527 8.324964 9.605878 10.026602 9.206682 37 H 8.337287 9.154997 10.520304 11.155508 10.503034 38 H 10.059580 10.651286 12.034961 12.853457 12.377003 39 H 8.172561 8.225649 9.514318 10.638485 10.605595 40 H 5.921349 6.165176 7.505933 8.506535 8.338117 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726123 3.969155 4.899083 4.952544 4.021225 45 H 3.460110 4.490118 5.708638 6.124918 5.416837 46 H 3.319209 3.651108 4.734086 5.440784 5.224104 47 H 4.011039 4.727883 5.640796 5.965558 5.414587 48 H 2.674017 3.196301 3.933207 4.245560 3.861651 31 32 33 34 35 31 C 0.000000 32 H 6.516383 0.000000 33 H 3.128572 4.158445 0.000000 34 H 4.437025 4.934865 4.911516 0.000000 35 H 2.822061 7.124888 4.814845 3.506072 0.000000 36 H 7.851673 8.718856 8.589398 5.264572 5.207349 37 H 9.126915 8.298065 9.263245 5.657336 6.806061 38 H 11.029190 9.025809 10.875300 7.038958 8.934048 39 H 9.456499 7.310772 9.459482 5.028738 8.083665 40 H 7.142043 6.411456 7.557728 2.781578 5.630645 41 H 3.363022 5.300991 4.159858 3.175946 4.518451 42 H 3.383933 8.049178 4.813687 6.931870 6.047470 43 H 2.131760 8.058581 4.140104 6.556103 4.556137 44 H 2.785544 5.155753 2.705622 3.635896 2.578559 45 H 4.092610 4.583714 3.796955 2.550768 3.021604 46 H 4.245174 7.382244 6.227256 2.679904 3.059485 47 H 4.435597 8.574530 6.848999 3.916084 2.519362 48 H 3.077760 7.890644 5.746824 3.777887 2.474230 36 37 38 39 40 36 H 0.000000 37 H 2.318216 0.000000 38 H 4.710399 2.458443 0.000000 39 H 6.280025 4.949500 4.293819 0.000000 40 H 4.740669 4.289742 4.949694 2.472887 0.000000 41 H 8.232531 8.831830 10.124647 7.389861 5.487377 42 H 11.088047 12.237927 13.925118 11.616276 9.525953 43 H 9.708399 11.138164 13.116478 11.561512 9.251092 44 H 6.066315 7.098724 9.049562 8.302144 6.116789 45 H 4.852516 5.510557 7.327815 6.672165 4.604529 46 H 5.807938 6.890387 8.470655 6.393375 4.055653 47 H 5.354490 6.961454 8.862517 7.537759 5.147869 48 H 6.693424 8.112299 9.930206 8.103169 5.716246 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458669 5.951114 4.496254 0.000000 45 H 4.572979 7.182442 6.060083 1.771719 0.000000 46 H 3.492032 6.395908 6.057947 4.764045 4.401441 47 H 4.896169 6.880265 5.993627 4.925797 4.822366 48 H 3.557660 5.141867 4.557530 4.424713 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5206418964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= -0.000007 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000014 -0.000017 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2792 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2614 2496. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000065 -0.000000717 -0.000000615 2 9 0.000000080 -0.000000111 -0.000000040 3 9 0.000000638 0.000000868 0.000000443 4 8 0.000000018 0.000000130 0.000000202 5 7 -0.000000176 0.000000032 0.000000646 6 7 -0.000000730 0.000000493 0.000000425 7 7 -0.000000408 0.000000563 0.000000715 8 7 0.000000060 -0.000000156 -0.000000173 9 7 -0.000000309 -0.000000190 0.000000149 10 6 -0.000000518 0.000000123 0.000000794 11 6 -0.000000308 0.000000158 0.000000438 12 6 -0.000000119 0.000000028 0.000000189 13 6 0.000000262 0.000000091 -0.000000106 14 6 0.000000225 -0.000000119 -0.000000290 15 6 0.000000568 -0.000000088 -0.000000409 16 6 0.000000007 -0.000000414 -0.000000368 17 6 -0.000000200 -0.000000585 -0.000000385 18 6 -0.000000145 -0.000000405 -0.000000488 19 6 -0.000000605 -0.000000030 -0.000000210 20 6 -0.000000148 -0.000000359 -0.000000191 21 6 -0.000000425 -0.000000655 -0.000000291 22 6 -0.000000188 -0.000000587 -0.000000268 23 6 -0.000000257 -0.000000267 -0.000000030 24 6 -0.000000084 -0.000000089 0.000000246 25 6 -0.000000048 0.000000014 -0.000000050 26 6 0.000000182 0.000000259 0.000000048 27 6 0.000000337 0.000000496 0.000000215 28 6 0.000000670 0.000000555 0.000000176 29 6 0.000000518 0.000000544 0.000000237 30 6 0.000000352 0.000000297 0.000000029 31 6 0.000000295 0.000000079 0.000000080 32 1 -0.000000573 0.000000488 0.000000896 33 1 -0.000000303 0.000000249 0.000000396 34 1 0.000000135 0.000000179 0.000000050 35 1 0.000000185 -0.000000143 -0.000000359 36 1 -0.000000295 -0.000000796 -0.000000582 37 1 -0.000000571 -0.000000699 -0.000000427 38 1 -0.000000599 -0.000000634 -0.000000296 39 1 -0.000000026 0.000000158 0.000000105 40 1 0.000000087 0.000000037 -0.000000106 41 1 0.000000436 0.000000553 0.000000244 42 1 0.000000648 0.000000651 0.000000223 43 1 0.000000347 0.000000223 -0.000000013 44 1 -0.000000245 -0.000000047 -0.000000011 45 1 -0.000000352 -0.000000183 0.000000018 46 1 0.000000516 0.000000109 -0.000000362 47 1 0.000000527 -0.000000208 -0.000000556 48 1 0.000000606 0.000000106 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000896 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000103 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= 9.09D-12 DEPred=-1.52D-11 R=-5.97D-01 Trust test=-5.97D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.97578891D-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: 0.24036 0.75964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 0.00000 2.61050 R15 2.18624 0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 0.00000 2.64121 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 -0.00000 0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 0.00000 2.62492 R49 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61156 0.00000 -0.00000 0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.86977 0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 0.00000 -0.00000 0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 -0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 0.00000 1.78750 A8 1.96173 0.00000 0.00000 -0.00000 0.00000 1.96173 A9 2.00845 -0.00000 -0.00000 0.00000 -0.00000 2.00845 A10 2.12399 0.00000 -0.00000 0.00000 0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 0.00000 2.14562 A14 2.20805 0.00000 -0.00000 0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 0.00000 0.00000 1.96770 A16 1.90274 0.00000 0.00000 -0.00000 0.00000 1.90275 A17 1.85277 0.00000 -0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 -0.00000 -0.00000 -0.00000 -0.00000 1.92415 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 -0.00000 0.00000 1.92441 A23 1.86680 0.00000 -0.00000 0.00000 -0.00000 1.86680 A24 1.91367 0.00000 -0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A26 1.92729 -0.00000 0.00000 -0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 -0.00000 0.00000 1.93363 A29 1.88258 0.00000 -0.00000 -0.00000 -0.00000 1.88258 A30 1.90861 -0.00000 -0.00000 0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 -0.00000 0.00000 1.90286 A32 1.88928 0.00000 -0.00000 0.00000 -0.00000 1.88928 A33 1.92118 0.00000 -0.00000 0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 0.00000 1.93297 A36 1.89728 0.00000 -0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 -0.00000 0.00000 -0.00000 1.89405 A38 1.88901 0.00000 -0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 -0.00000 -0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 0.00000 -0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 0.00000 -0.00000 0.00000 1.92843 A43 2.11136 0.00000 -0.00000 0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 -0.00000 0.00000 2.24314 A45 1.99026 0.00000 -0.00000 0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 -0.00000 0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 -0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 -0.00000 0.00000 2.11367 A49 2.09367 -0.00000 0.00000 -0.00000 0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 0.00000 -0.00000 2.07584 A51 2.10808 -0.00000 0.00000 -0.00000 0.00000 2.10808 A52 2.09684 -0.00000 0.00000 -0.00000 0.00000 2.09684 A53 2.07811 0.00000 -0.00000 0.00000 -0.00000 2.07811 A54 2.09074 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.271331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972956 7.928189 6.664831 2 9 0 -2.016161 10.804522 2.820271 3 9 0 2.344724 9.414224 -0.075982 4 8 0 1.087816 8.427464 4.442847 5 7 0 1.127872 11.183906 5.098881 6 7 0 2.113230 10.903730 5.981249 7 7 0 2.743739 12.571437 4.596207 8 7 0 -0.486058 7.382805 6.488524 9 7 0 3.760058 4.253358 12.002152 10 6 0 3.054941 11.758985 5.639475 11 6 0 1.526736 12.177218 4.283544 12 6 0 -0.105712 10.428691 5.104396 13 6 0 -0.056831 9.192875 4.166628 14 6 0 -1.345895 8.330528 4.365781 15 6 0 -1.351034 7.105477 3.440791 16 6 0 -1.469459 7.876119 5.796968 17 6 0 -2.189804 7.236948 8.030566 18 6 0 -0.870087 7.019973 7.764921 19 6 0 2.981415 4.724938 11.288178 20 6 0 0.124258 6.439274 8.684709 21 6 0 -0.111595 6.383516 10.062081 22 6 0 0.818874 5.820920 10.917626 23 6 0 2.013450 5.308012 10.404197 24 6 0 2.264018 5.367372 9.031246 25 6 0 1.324904 5.929151 8.183005 26 6 0 0.055928 9.654896 2.717217 27 6 0 1.166437 9.314374 1.949498 28 6 0 1.262907 9.758377 0.642230 29 6 0 0.289380 10.541636 0.048762 30 6 0 -0.823597 10.889380 0.803620 31 6 0 -0.916904 10.443665 2.108419 32 1 0 3.998579 11.804243 6.164338 33 1 0 0.904342 12.576057 3.495505 34 1 0 0.953499 8.014718 5.316066 35 1 0 -2.208354 8.957940 4.130503 36 1 0 -2.739668 7.013042 8.931708 37 1 0 -1.023527 6.799249 10.475480 38 1 0 0.630525 5.783501 11.984222 39 1 0 3.191757 4.971242 8.635012 40 1 0 1.514485 5.971111 7.117716 41 1 0 1.950159 8.707146 2.381130 42 1 0 0.405458 10.868382 -0.977350 43 1 0 -1.620074 11.499996 0.395493 44 1 0 -0.926490 11.086847 4.818664 45 1 0 -0.258438 10.105046 6.133487 46 1 0 -0.459455 6.501167 3.614683 47 1 0 -2.233443 6.489530 3.626986 48 1 0 -1.363308 7.411832 2.393479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895854 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655788 4.232947 4.793050 0.000000 5 N 5.465225 3.901402 5.602830 2.833719 0.000000 6 N 5.932151 5.201297 6.241976 3.090315 1.352037 7 N 7.649807 5.378901 5.653013 4.465212 2.188366 8 N 2.552095 5.244563 7.431872 2.784454 4.357092 9 N 9.344777 12.672387 13.210565 9.039199 10.129958 10 C 7.215393 5.880049 6.218421 4.049757 2.082439 11 C 6.631138 4.071556 5.225773 3.778715 1.345561 12 C 4.112001 3.001382 5.819802 2.422203 1.446413 13 C 4.042800 2.872117 4.880184 1.404411 2.497364 14 C 2.845142 2.993077 5.875740 2.436860 3.846912 15 C 3.701611 3.809248 5.599699 2.949535 5.052507 16 C 1.736779 4.211312 7.169749 2.945722 4.263204 17 C 1.719411 6.317034 9.540367 5.003184 5.931293 18 C 2.541085 6.331340 8.806090 4.104947 5.332725 19 C 8.190891 11.560387 12.310114 8.009554 9.135715 20 C 3.986165 7.617638 9.514752 4.782753 6.031330 21 C 4.702628 8.695773 10.862735 6.098532 7.015225 22 C 6.074934 9.921737 11.666168 6.984924 7.919274 23 C 6.761098 10.196339 11.260767 6.791573 7.965976 24 C 6.291550 9.298319 9.966199 5.639238 7.112411 25 C 4.977209 7.980656 9.022008 4.504059 6.096154 26 C 5.266811 2.371879 3.619182 2.355671 3.026427 27 C 6.425764 3.620458 2.345400 2.647562 3.662684 28 C 7.587084 4.073153 1.343353 4.030717 4.681037 29 C 7.825938 3.614677 2.347564 4.941176 5.159388 30 C 6.909572 2.344417 3.603893 4.791504 4.726970 31 C 5.596057 1.358424 4.058273 3.678794 3.697557 32 H 7.992283 6.954086 6.883968 4.778986 3.124255 33 H 6.832331 3.481898 4.982710 4.259336 2.135149 34 H 4.152554 4.778167 5.741804 0.975147 3.181404 35 H 2.840390 2.272337 6.215564 3.353163 4.125905 36 H 2.455738 7.228308 10.618625 6.066308 6.858902 37 H 4.426718 8.696537 11.380534 6.595567 7.263715 38 H 6.773529 10.779314 12.710986 8.004498 8.764683 39 H 7.115395 9.744782 9.815242 5.826343 7.440500 40 H 4.916542 7.368539 8.018330 3.656588 5.603428 41 H 6.572208 4.508162 2.587092 2.252229 3.767846 42 H 8.857841 4.504469 2.586076 5.983497 6.127154 43 H 7.341164 2.553452 4.504704 5.757969 5.456462 44 H 4.192073 2.293613 6.120135 3.357229 2.075655 45 H 3.519892 3.815266 6.768396 2.735863 2.038677 46 H 4.202080 4.644706 5.474517 2.605863 5.162412 47 H 3.441674 4.395129 6.574604 3.930900 5.958362 48 H 4.593695 3.481195 4.884395 3.352526 5.268180 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405739 6.397996 0.000000 9 N 9.120896 11.183531 7.630402 0.000000 10 C 1.317228 1.358431 5.693023 9.864851 0.000000 11 C 2.201806 1.316914 5.647979 11.285043 2.085397 12 C 2.432743 3.601248 3.367178 10.032843 3.470694 13 C 3.305910 4.409355 2.975196 10.018129 4.293871 14 C 4.603982 5.896059 2.478615 10.050284 5.722235 15 C 5.734264 6.926678 3.180215 10.370860 6.775099 16 C 4.694257 6.421750 1.299494 8.886875 5.964196 17 C 6.013410 8.036880 2.302590 7.750881 7.326219 18 C 5.212028 7.342973 1.381418 6.859047 6.510116 19 C 8.191136 10.315353 6.490324 1.156906 9.021700 20 C 5.585344 7.821825 2.466975 5.385415 6.794238 21 C 6.483469 8.736079 3.729492 4.826090 7.647356 22 C 7.202648 9.446424 4.874349 3.504855 8.253453 23 C 7.133336 9.328635 5.087712 2.591600 8.087171 24 C 6.322695 8.473385 4.253272 3.507912 7.278900 25 C 5.496873 7.681027 2.874710 4.829508 6.591626 26 C 4.055365 4.388752 4.436090 11.362535 4.686242 27 C 4.435932 4.483460 5.202351 11.549744 4.812328 28 C 5.526302 5.073470 6.548387 12.868132 5.673295 29 C 6.217069 5.551867 7.214572 13.945307 6.355025 30 C 5.952563 5.471647 6.687909 13.800499 6.259773 31 C 4.938845 4.910887 5.360952 12.572980 5.474849 32 H 2.097375 2.149941 6.306043 9.547398 1.080732 33 H 3.230636 2.143582 6.153149 12.238687 3.144724 34 H 3.183369 4.948419 1.961197 8.168742 4.305833 35 H 5.087971 6.147965 3.317772 10.941567 6.150214 36 H 6.884278 8.930850 3.344343 7.699995 8.181703 37 H 6.847198 9.059597 4.065124 5.629829 8.038646 38 H 8.028128 10.253025 5.831572 3.483623 9.046547 39 H 6.587875 8.618331 4.893810 3.489406 7.420608 40 H 5.097135 7.171707 2.528030 5.643667 6.169092 41 H 4.220478 4.524277 4.955776 10.755278 4.599030 42 H 7.165183 6.279529 8.287540 14.949226 7.182988 43 H 6.744907 6.151166 7.440583 14.702861 7.030092 44 H 3.259606 3.965359 4.086849 10.966439 4.120350 45 H 2.507166 4.178442 2.754715 9.210417 3.736046 46 H 5.621557 6.933398 3.006152 9.654354 6.640437 47 H 6.627313 7.918416 3.469826 10.538781 7.732029 48 H 6.095225 6.952796 4.188054 11.338052 6.996796 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380481 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891888 3.919459 2.561060 1.535051 0.000000 16 C 5.455921 2.975749 2.527325 1.506669 2.481831 17 C 7.229046 4.805532 4.827551 3.916472 4.667640 18 C 6.667977 4.391130 4.281426 3.673976 4.351635 19 C 10.330414 8.961155 8.939232 8.924431 9.274619 20 C 7.366220 5.365349 5.294163 4.938758 5.488077 21 C 8.345214 6.398602 6.530840 6.145094 6.774874 22 C 9.214914 7.475296 7.596902 7.342413 7.890605 23 C 9.213321 7.668122 7.634494 7.542100 7.939752 24 C 8.334162 6.830279 6.609487 6.601388 6.880610 25 C 7.367826 5.636519 5.356525 5.241275 5.570725 26 C 3.313421 2.514659 1.525440 2.537089 3.000439 27 C 3.711261 3.579588 2.535115 3.621904 3.666174 28 C 4.379447 4.715227 3.805638 4.765442 4.658595 29 C 4.705269 5.072307 4.346935 5.118572 5.099412 30 C 4.392318 4.384549 3.843941 4.416957 4.642281 31 C 3.702397 3.103891 2.557425 3.121709 3.620384 32 H 3.128339 4.456548 5.220770 6.623058 7.623284 33 H 1.080487 2.867041 3.580528 4.883182 5.917513 34 H 4.326790 2.644617 1.931328 2.507985 3.107128 35 H 4.933363 2.744573 2.164613 1.092171 2.154604 36 H 8.153302 5.766515 5.886873 4.952379 5.664540 37 H 8.588740 6.547043 6.816565 6.306913 7.048964 38 H 10.049043 8.333777 8.556347 8.272498 8.869297 39 H 8.581006 7.288504 6.952839 7.078235 7.223008 40 H 6.822642 5.152525 4.643029 4.617550 4.797683 41 H 3.979933 3.821845 2.729824 3.865831 3.819174 42 H 5.536002 6.119008 5.429691 6.169035 6.063389 43 H 5.047572 5.061103 4.689136 5.087621 5.353318 44 H 2.737440 1.090178 2.183709 2.824588 4.234392 45 H 3.301974 1.089541 2.177438 2.730616 4.176337 46 H 6.050609 4.215427 2.777056 2.167137 1.091028 47 H 6.849803 4.714549 3.512396 2.173208 1.092111 48 H 5.885032 4.246417 2.832499 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718352 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198295 4.267479 1.434696 2.793822 24 C 5.540145 4.932870 3.762616 2.453798 2.418188 25 C 4.158403 3.753231 2.486498 3.719712 1.397671 26 C 3.869847 6.254715 5.768851 10.311369 6.779074 27 C 4.880527 7.249789 6.575017 10.562576 7.396986 28 C 6.130257 8.536178 7.923462 11.900630 8.774647 29 C 6.575741 8.987576 8.560701 12.938528 9.562229 30 C 5.867742 8.211914 7.964558 12.743799 9.100188 31 C 4.528024 6.853841 6.612101 11.496465 7.769604 32 H 6.742740 7.914485 7.011064 8.798006 7.081350 33 H 5.746397 7.658107 7.228180 11.255223 8.074433 34 H 2.474106 4.225375 3.211211 7.113453 3.810173 35 H 2.119766 4.262939 4.330781 9.802261 5.703117 36 H 3.490691 1.079139 2.203808 6.596906 2.931261 37 H 4.821512 2.743973 2.723856 4.582881 2.157279 38 H 6.860838 5.069336 4.645773 2.670527 3.401931 39 H 6.182211 5.870262 4.631731 2.672863 3.401049 40 H 3.778538 4.019626 2.684245 4.593210 2.146479 41 H 4.904318 7.156598 6.307578 9.811063 6.943505 42 H 7.639394 10.053122 9.636627 13.957816 10.632566 43 H 6.506236 8.763134 8.656879 13.628122 9.867355 44 H 3.400098 5.170493 5.022258 9.879282 6.135985 45 H 2.558892 3.943992 3.543073 8.124841 4.482530 46 H 2.770012 4.799532 4.202648 8.595179 5.103892 47 H 2.686098 4.466772 4.388919 9.434107 5.580487 48 H 3.436651 5.700038 5.408254 10.257275 6.537453 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042202 9.084501 9.045273 7.945154 6.735451 27 C 8.719937 9.630802 9.394164 8.181361 7.095171 28 C 10.100126 11.012924 10.754770 9.521488 8.457547 29 C 10.849761 11.861608 11.730230 10.552593 9.408147 30 C 10.321282 11.431540 11.461745 10.378813 9.147417 31 C 8.966274 10.098753 10.187338 9.154919 7.893486 32 H 7.840294 8.276740 8.007381 7.256801 6.763154 33 H 9.082930 10.036287 10.088837 9.190118 8.144377 34 H 5.130293 6.017337 5.859935 4.746415 3.564669 35 H 6.797623 8.066600 8.396716 7.543975 6.170919 36 H 2.929303 4.245969 5.259990 5.268302 4.272719 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285354 9.081953 8.713651 7.448264 6.462967 42 H 11.926878 12.928196 12.768828 11.570970 10.447654 43 H 11.040689 12.203100 12.317359 11.281466 10.017612 44 H 7.090754 8.244612 8.557825 7.787013 6.556629 45 H 5.413428 6.511707 6.812634 6.099618 4.913816 46 H 6.457847 7.445121 7.323686 6.167815 4.937681 47 H 6.776719 7.932030 8.084719 7.119860 5.808025 48 H 7.837836 8.941700 8.944281 7.835640 6.553123 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660992 5.655560 6.493315 7.263099 7.268263 33 H 3.139860 3.619034 4.026048 4.049331 3.616199 34 H 3.201536 3.615001 4.998082 5.879700 5.637723 35 H 2.758640 4.033986 4.985821 5.040574 4.088540 36 H 7.308532 8.324965 9.605879 10.026607 9.206689 37 H 8.337300 9.155008 10.520315 11.155521 10.503048 38 H 10.059585 10.651289 12.034963 12.853461 12.377008 39 H 8.172535 8.225619 9.514289 10.638458 10.605570 40 H 5.921322 6.165146 7.505905 8.506510 8.338094 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726115 3.969145 4.899070 4.952530 4.021213 45 H 3.460110 4.490122 5.708640 6.124916 5.416832 46 H 3.319197 3.651095 4.734071 5.440767 5.224087 47 H 4.011039 4.727884 5.640798 5.965559 5.414586 48 H 2.674018 3.196309 3.933212 4.245557 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516412 0.000000 33 H 3.128584 4.158445 0.000000 34 H 4.437025 4.934833 4.911484 0.000000 35 H 2.822064 7.124882 4.814860 3.506072 0.000000 36 H 7.851682 8.718825 8.589426 5.264570 5.207349 37 H 9.126930 8.298039 9.263274 5.657344 6.806063 38 H 11.029196 9.025750 10.875298 7.038959 8.934047 39 H 9.456475 7.310615 9.459387 5.028712 8.083660 40 H 7.142020 6.411325 7.557645 2.781542 5.630641 41 H 3.363022 5.301009 4.159812 3.175946 4.518454 42 H 3.383933 8.049228 4.813675 6.931871 6.047476 43 H 2.131760 8.058623 4.140128 6.556103 4.556142 44 H 2.785534 5.155754 2.705631 3.635896 2.578563 45 H 4.092604 4.583711 3.796960 2.550773 3.021584 46 H 4.245160 7.382236 6.227233 2.679921 3.059485 47 H 4.435595 8.574522 6.848999 3.916093 2.519366 48 H 3.077750 7.890658 5.746818 3.777907 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318207 0.000000 38 H 4.710395 2.458442 0.000000 39 H 6.280030 4.949500 4.293819 0.000000 40 H 4.740676 4.289743 4.949693 2.472886 0.000000 41 H 8.232528 8.831838 10.124649 7.389829 5.487344 42 H 11.088052 12.237939 13.925122 11.616248 9.525928 43 H 9.708409 11.138179 13.116485 11.561489 9.251071 44 H 6.066352 7.098766 9.049586 8.302114 6.116760 45 H 4.852528 5.510586 7.327831 6.672137 4.604496 46 H 5.807937 6.890396 8.470672 6.393412 4.055692 47 H 5.354475 6.961443 8.862516 7.537792 5.147904 48 H 6.693417 8.112302 9.930216 8.103199 5.716274 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458660 5.951100 4.496242 0.000000 45 H 4.572986 7.182440 6.060076 1.771718 0.000000 46 H 3.492024 6.395890 6.057930 4.764047 4.401446 47 H 4.896172 6.880266 5.993625 4.925804 4.822359 48 H 3.557675 5.141864 4.557517 4.424710 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308879 0.0724179 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5215161416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000011 -0.000010 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2791 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000099 -0.000000585 -0.000000609 2 9 0.000000107 -0.000000109 -0.000000079 3 9 0.000000645 0.000000875 0.000000455 4 8 -0.000000022 0.000000310 0.000000046 5 7 -0.000000260 0.000000408 0.000000548 6 7 -0.000000319 -0.000000226 0.000000219 7 7 -0.000000957 0.000000727 0.000000912 8 7 0.000000132 -0.000000353 -0.000000062 9 7 -0.000000319 -0.000000233 0.000000166 10 6 -0.000000562 0.000000332 0.000000828 11 6 0.000000136 0.000000216 0.000000107 12 6 -0.000000477 0.000000054 0.000000345 13 6 0.000000439 0.000000021 -0.000000164 14 6 0.000000086 -0.000000265 -0.000000263 15 6 0.000000704 -0.000000010 -0.000000424 16 6 -0.000000162 -0.000000149 -0.000000477 17 6 -0.000000180 -0.000000661 -0.000000426 18 6 -0.000000146 -0.000000372 -0.000000342 19 6 -0.000000406 -0.000000114 -0.000000050 20 6 -0.000000147 -0.000000381 -0.000000216 21 6 -0.000000401 -0.000000432 -0.000000360 22 6 -0.000000321 -0.000000532 -0.000000163 23 6 -0.000000307 -0.000000251 -0.000000088 24 6 -0.000000029 -0.000000126 0.000000071 25 6 -0.000000224 -0.000000108 -0.000000066 26 6 0.000000183 0.000000300 0.000000078 27 6 0.000000344 0.000000542 0.000000197 28 6 0.000000705 0.000000537 0.000000142 29 6 0.000000481 0.000000552 0.000000291 30 6 0.000000339 0.000000294 0.000000031 31 6 0.000000266 0.000000102 0.000000062 32 1 -0.000000575 0.000000454 0.000000897 33 1 -0.000000286 0.000000144 0.000000560 34 1 0.000000062 0.000000050 0.000000132 35 1 0.000000185 -0.000000227 -0.000000391 36 1 -0.000000296 -0.000000807 -0.000000590 37 1 -0.000000535 -0.000000655 -0.000000429 38 1 -0.000000578 -0.000000606 -0.000000256 39 1 -0.000000027 0.000000099 0.000000101 40 1 0.000000076 0.000000028 -0.000000117 41 1 0.000000450 0.000000519 0.000000240 42 1 0.000000647 0.000000646 0.000000214 43 1 0.000000372 0.000000206 -0.000000021 44 1 -0.000000272 -0.000000094 0.000000041 45 1 -0.000000294 -0.000000127 0.000000121 46 1 0.000000513 0.000000075 -0.000000329 47 1 0.000000516 -0.000000190 -0.000000572 48 1 0.000000613 0.000000120 -0.000000312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000957 RMS 0.000000385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000076 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= -9.09D-12 DEPred=-6.27D-11 R= 1.45D-01 Trust test= 1.45D-01 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.09467844D-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: 0.67171 0.32829 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.860449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972951 7.928200 6.664835 2 9 0 -2.016160 10.804518 2.820271 3 9 0 2.344729 9.414228 -0.075980 4 8 0 1.087821 8.427466 4.442849 5 7 0 1.127870 11.183913 5.098875 6 7 0 2.113235 10.903740 5.981235 7 7 0 2.743720 12.571461 4.596199 8 7 0 -0.486056 7.382802 6.488525 9 7 0 3.760047 4.253334 12.002151 10 6 0 3.054935 11.759007 5.639463 11 6 0 1.526722 12.177228 4.283537 12 6 0 -0.105711 10.428691 5.104397 13 6 0 -0.056828 9.192875 4.166629 14 6 0 -1.345890 8.330526 4.365782 15 6 0 -1.351026 7.105474 3.440794 16 6 0 -1.469455 7.876120 5.796970 17 6 0 -2.189800 7.236958 8.030571 18 6 0 -0.870085 7.019975 7.764924 19 6 0 2.981407 4.724920 11.288178 20 6 0 0.124258 6.439272 8.684711 21 6 0 -0.111591 6.383523 10.062084 22 6 0 0.818876 5.820921 10.917629 23 6 0 2.013445 5.307999 10.404198 24 6 0 2.264008 5.367351 9.031246 25 6 0 1.324897 5.929135 8.183005 26 6 0 0.055930 9.654896 2.717219 27 6 0 1.166440 9.314375 1.949500 28 6 0 1.262911 9.758378 0.642232 29 6 0 0.289382 10.541635 0.048762 30 6 0 -0.823596 10.889376 0.803620 31 6 0 -0.916903 10.443662 2.108420 32 1 0 3.998574 11.804272 6.164322 33 1 0 0.904322 12.576064 3.495502 34 1 0 0.953503 8.014718 5.316067 35 1 0 -2.208351 8.957936 4.130502 36 1 0 -2.739664 7.013056 8.931713 37 1 0 -1.023517 6.799267 10.475484 38 1 0 0.630531 5.783509 11.984226 39 1 0 3.191742 4.971210 8.635010 40 1 0 1.514474 5.971088 7.117716 41 1 0 1.950164 8.707149 2.381133 42 1 0 0.405460 10.868380 -0.977350 43 1 0 -1.620075 11.499990 0.395492 44 1 0 -0.926493 11.086843 4.818667 45 1 0 -0.258431 10.105047 6.133489 46 1 0 -0.459447 6.501165 3.614689 47 1 0 -2.233435 6.489526 3.626988 48 1 0 -1.363298 7.411828 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895847 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655787 4.232946 4.793050 0.000000 5 N 5.465220 3.901397 5.602825 2.833721 0.000000 6 N 5.932152 5.201293 6.241962 3.090314 1.352037 7 N 7.649801 5.378892 5.653015 4.465223 2.188366 8 N 2.552095 5.244563 7.431874 2.784457 4.357101 9 N 9.344777 12.672391 13.210571 9.039204 10.129981 10 C 7.215392 5.880042 6.218413 4.049764 2.082438 11 C 6.631129 4.071547 5.225772 3.778721 1.345561 12 C 4.111993 3.001382 5.819801 2.422203 1.446413 13 C 4.042797 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993076 5.875740 2.436860 3.846912 15 C 3.701616 3.809249 5.599700 2.949534 5.052506 16 C 1.736779 4.211310 7.169750 2.945723 4.263206 17 C 1.719411 6.317029 9.540368 5.003184 5.931293 18 C 2.541085 6.331338 8.806091 4.104949 5.332731 19 C 8.190890 11.560391 12.310119 8.009559 9.135736 20 C 3.986165 7.617639 9.514754 4.782756 6.031341 21 C 4.702628 8.695771 10.862735 6.098532 7.015231 22 C 6.074934 9.921737 11.666169 6.984924 7.919284 23 C 6.761097 10.196342 11.260772 6.791578 7.965995 24 C 6.291549 9.298324 9.966207 5.639246 7.112436 25 C 4.977208 7.980660 9.022015 4.504067 6.096177 26 C 5.266809 2.371879 3.619182 2.355670 3.026422 27 C 6.425763 3.620458 2.345400 2.647562 3.662679 28 C 7.587083 4.073153 1.343353 4.030717 4.681031 29 C 7.825936 3.614677 2.347564 4.941176 5.159381 30 C 6.909568 2.344417 3.603893 4.791504 4.726963 31 C 5.596052 1.358424 4.058273 3.678794 3.697551 32 H 7.992284 6.954079 6.883959 4.778993 3.124255 33 H 6.832317 3.481885 4.982716 4.259344 2.135149 34 H 4.152553 4.778167 5.741803 0.975147 3.181411 35 H 2.840389 2.272335 6.215563 3.353163 4.125904 36 H 2.455738 7.228303 10.618626 6.066308 6.858901 37 H 4.426718 8.696532 11.380531 6.595564 7.263713 38 H 6.773529 10.779312 12.710985 8.004497 8.764689 39 H 7.115394 9.744789 9.815252 5.826354 7.440532 40 H 4.916541 7.368545 8.018340 3.656601 5.603457 41 H 6.572208 4.508162 2.587092 2.252229 3.767844 42 H 8.857838 4.504469 2.586076 5.983497 6.127148 43 H 7.341159 2.553452 4.504704 5.757969 5.456456 44 H 4.192058 2.293614 6.120138 3.357229 2.075655 45 H 3.519888 3.815269 6.768395 2.735861 2.038678 46 H 4.202085 4.644707 5.474520 2.605863 5.162413 47 H 3.441683 4.395128 6.574605 3.930900 5.958363 48 H 4.593700 3.481196 4.884394 3.352523 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405753 6.398010 0.000000 9 N 9.120927 11.183571 7.630402 0.000000 10 C 1.317228 1.358431 5.693039 9.864893 0.000000 11 C 2.201806 1.316914 5.647988 11.285072 2.085397 12 C 2.432743 3.601248 3.367182 10.032853 3.470694 13 C 3.305908 4.409359 2.975198 10.018134 4.293872 14 C 4.603984 5.896061 2.478615 10.050284 5.722238 15 C 5.734263 6.926682 3.180212 10.370854 6.775102 16 C 4.694263 6.421754 1.299494 8.886875 5.964204 17 C 6.013417 8.036881 2.302590 7.750880 7.326225 18 C 5.212041 7.342983 1.381418 6.859047 6.510130 19 C 8.191165 10.315391 6.490324 1.156906 9.021739 20 C 5.585363 7.821845 2.466975 5.385415 6.794261 21 C 6.483482 8.736091 3.729492 4.826090 7.647372 22 C 7.202665 9.446443 4.874349 3.504855 8.253476 23 C 7.133363 9.328667 5.087712 2.591600 8.087207 24 C 6.322728 8.473427 4.253272 3.507912 7.278944 25 C 5.496904 7.681063 2.874711 4.829508 6.591665 26 C 4.055357 4.388751 4.436092 11.362540 4.686238 27 C 4.435920 4.483463 5.202353 11.549750 4.812324 28 C 5.526288 5.073470 6.548389 12.868138 5.673287 29 C 6.217057 5.551861 7.214573 13.945312 6.355015 30 C 5.952553 5.471637 6.687910 13.800505 6.259763 31 C 4.938837 4.910880 5.360953 12.572985 5.474842 32 H 2.097375 2.149941 6.306062 9.547450 1.080732 33 H 3.230636 2.143582 6.153154 12.238712 3.144724 34 H 3.183375 4.948434 1.961200 8.168746 4.305846 35 H 5.087973 6.147963 3.317773 10.941568 6.150214 36 H 6.884285 8.930849 3.344343 7.699994 8.181708 37 H 6.847203 9.059597 4.065122 5.629829 8.038651 38 H 8.028142 10.253038 5.831572 3.483623 9.046565 39 H 6.587914 8.618384 4.893810 3.489406 7.420662 40 H 5.097171 7.171751 2.528031 5.643668 6.169138 41 H 4.220467 4.524286 4.955778 10.755284 4.599029 42 H 7.165169 6.279522 8.287541 14.949231 7.182976 43 H 6.744897 6.151154 7.440584 14.702866 7.030080 44 H 3.259607 3.965356 4.086848 10.966446 4.120349 45 H 2.507168 4.178441 2.754720 9.210424 3.736046 46 H 5.621556 6.933407 3.006148 9.654345 6.640444 47 H 6.627315 7.918420 3.469823 10.538773 7.732033 48 H 6.095220 6.952797 4.188051 11.338045 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380482 1.552108 0.000000 14 C 4.801644 2.546742 1.563646 0.000000 15 C 5.891887 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975748 2.527325 1.506669 2.481832 17 C 7.229044 4.805527 4.827549 3.916472 4.667642 18 C 6.667983 4.391130 4.281426 3.673976 4.351634 19 C 10.330441 8.961164 8.939237 8.924430 9.274613 20 C 7.366232 5.365352 5.294165 4.938757 5.488074 21 C 8.345220 6.398600 6.530838 6.145093 6.774873 22 C 9.214926 7.475297 7.596902 7.342412 7.890602 23 C 9.213344 7.668129 7.634498 7.542100 7.939747 24 C 8.334192 6.830291 6.609494 6.601388 6.880603 25 C 7.367853 5.636530 5.356532 5.241275 5.570718 26 C 3.313418 2.514659 1.525440 2.537089 3.000439 27 C 3.711261 3.579587 2.535115 3.621904 3.666175 28 C 4.379445 4.715227 3.805638 4.765442 4.658596 29 C 4.705262 5.072307 4.346935 5.118572 5.099413 30 C 4.392309 4.384549 3.843940 4.416956 4.642282 31 C 3.702389 3.103891 2.557425 3.121708 3.620384 32 H 3.128339 4.456548 5.220772 6.623063 7.623289 33 H 1.080486 2.867040 3.580529 4.883179 5.917511 34 H 4.326799 2.644618 1.931329 2.507984 3.107125 35 H 4.933359 2.744574 2.164614 1.092171 2.154604 36 H 8.153298 5.766509 5.886871 4.952379 5.664544 37 H 8.588737 6.547035 6.816561 6.306912 7.048964 38 H 10.049051 8.333776 8.556346 8.272497 8.869295 39 H 8.581044 7.288521 6.952848 7.078236 7.222999 40 H 6.822675 5.152541 4.643039 4.617550 4.797674 41 H 3.979936 3.821844 2.729824 3.865831 3.819175 42 H 5.535995 6.119008 5.429691 6.169035 6.063389 43 H 5.047561 5.061103 4.689136 5.087621 5.353319 44 H 2.737438 1.090178 2.183709 2.824585 4.234390 45 H 3.301973 1.089541 2.177438 2.730619 4.176339 46 H 6.050613 4.215427 2.777056 2.167137 1.091028 47 H 6.849802 4.714549 3.512396 2.173208 1.092111 48 H 5.885029 4.246416 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718352 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198294 4.267479 1.434696 2.793822 24 C 5.540145 4.932868 3.762616 2.453797 2.418188 25 C 4.158403 3.753230 2.486498 3.719712 1.397671 26 C 3.869846 6.254714 5.768851 10.311373 6.779076 27 C 4.880528 7.249789 6.575019 10.562581 7.396988 28 C 6.130257 8.536178 7.923464 11.900635 8.774650 29 C 6.575741 8.987575 8.560701 12.938533 9.562231 30 C 5.867741 8.211911 7.964558 12.743803 9.100189 31 C 4.528023 6.853838 6.612100 11.496469 7.769605 32 H 6.742750 7.914495 7.011082 8.798054 7.081378 33 H 5.746394 7.658100 7.228182 11.255246 8.074442 34 H 2.474106 4.225375 3.211213 7.113457 3.810176 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490691 1.079139 2.203808 6.596905 2.931261 37 H 4.821511 2.743973 2.723856 4.582882 2.157279 38 H 6.860838 5.069336 4.645773 2.670527 3.401931 39 H 6.182211 5.870261 4.631731 2.672863 3.401049 40 H 3.778538 4.019625 2.684244 4.593210 2.146479 41 H 4.904319 7.156599 6.307580 9.811069 6.943508 42 H 7.639393 10.053121 9.636627 13.957821 10.632567 43 H 6.506234 8.763131 8.656879 13.628126 9.867356 44 H 3.400092 5.170483 5.022253 9.879288 6.135983 45 H 2.558894 3.943989 3.543074 8.124847 4.482532 46 H 2.770012 4.799534 4.202646 8.595170 5.103887 47 H 2.686099 4.466777 4.388919 9.434100 5.580484 48 H 3.436651 5.700040 5.408253 10.257268 6.537450 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042201 9.084501 9.045276 7.945161 6.735457 27 C 8.719936 9.630803 9.394168 8.181368 7.095177 28 C 10.100125 11.012925 10.754774 9.521495 8.457553 29 C 10.849760 11.861608 11.730234 10.552600 9.408153 30 C 10.321280 11.431540 11.461748 10.378819 9.147422 31 C 8.966272 10.098753 10.187341 9.154925 7.893491 32 H 7.840314 8.276768 8.007424 7.256853 6.763199 33 H 9.082932 10.036295 10.088856 9.190144 8.144399 34 H 5.130292 6.017338 5.859939 4.746422 3.564677 35 H 6.797623 8.066601 8.396717 7.543976 6.170920 36 H 2.929304 4.245969 5.259989 5.268301 4.272717 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285354 9.081954 8.713656 7.448272 6.462974 42 H 11.926877 12.928196 12.768832 11.570977 10.447660 43 H 11.040687 12.203100 12.317362 11.281472 10.017616 44 H 7.090749 8.244609 8.557829 7.787022 6.556636 45 H 5.413425 6.511706 6.812639 6.099628 4.913826 46 H 6.457844 7.445117 7.323679 6.167805 4.937672 47 H 6.776719 7.932028 8.084712 7.119851 5.808016 48 H 7.837834 8.941697 8.944275 7.835633 6.553117 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660988 5.655555 6.493306 7.263087 7.268252 33 H 3.139859 3.619039 4.026051 4.049329 3.616192 34 H 3.201536 3.615000 4.998082 5.879699 5.637723 35 H 2.758639 4.033985 4.985819 5.040572 4.088539 36 H 7.308530 8.324964 9.605879 10.026605 9.206686 37 H 8.337296 9.155004 10.520311 11.155517 10.503043 38 H 10.059583 10.651288 12.034963 12.853460 12.377007 39 H 8.172545 8.225630 9.514299 10.638467 10.605579 40 H 5.921331 6.165156 7.505914 8.506518 8.338101 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969147 4.899073 4.952534 4.021216 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319199 3.651098 4.734074 5.440770 5.224089 47 H 4.011039 4.727884 5.640798 5.965558 5.414585 48 H 2.674017 3.196308 3.933211 4.245557 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516404 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934847 4.911492 0.000000 35 H 2.822063 7.124884 4.814853 3.506072 0.000000 36 H 7.851679 8.718834 8.589417 5.264571 5.207349 37 H 9.126925 8.298048 9.263266 5.657342 6.806062 38 H 11.029194 9.025773 10.875302 7.038959 8.934048 39 H 9.456484 7.310678 9.459421 5.028722 8.083661 40 H 7.142028 6.411376 7.557673 2.781555 5.630642 41 H 3.363022 5.301007 4.159820 3.175946 4.518454 42 H 3.383933 8.049214 4.813673 6.931871 6.047474 43 H 2.131760 8.058611 4.140117 6.556103 4.556140 44 H 2.785536 5.155752 2.705629 3.635897 2.578561 45 H 4.092606 4.583711 3.796958 2.550772 3.021590 46 H 4.245162 7.382244 6.227236 2.679917 3.059485 47 H 4.435594 8.574528 6.848996 3.916091 2.519365 48 H 3.077751 7.890658 5.746815 3.777902 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318209 0.000000 38 H 4.710396 2.458442 0.000000 39 H 6.280028 4.949500 4.293819 0.000000 40 H 4.740673 4.289742 4.949693 2.472886 0.000000 41 H 8.232530 8.831835 10.124648 7.389841 5.487356 42 H 11.088050 12.237935 13.925121 11.616258 9.525936 43 H 9.708405 11.138174 13.116483 11.561497 9.251078 44 H 6.066340 7.098754 9.049581 8.302127 6.116772 45 H 4.852524 5.510578 7.327828 6.672151 4.604510 46 H 5.807940 6.890395 8.470668 6.393400 4.055680 47 H 5.354481 6.961447 8.862516 7.537779 5.147891 48 H 6.693420 8.112302 9.930213 8.103189 5.716265 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458662 5.951103 4.496245 0.000000 45 H 4.572984 7.182440 6.060078 1.771719 0.000000 46 H 3.492027 6.395893 6.057932 4.764046 4.401445 47 H 4.896172 6.880265 5.993624 4.925801 4.822362 48 H 3.557673 5.141864 4.557518 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5212038132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000005 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3102 759. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2623 2508. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000036 -0.000000640 -0.000000589 2 9 0.000000104 -0.000000079 -0.000000084 3 9 0.000000669 0.000000850 0.000000424 4 8 0.000000023 0.000000220 0.000000123 5 7 0.000000047 -0.000000405 0.000000078 6 7 -0.000000816 0.000000688 0.000000846 7 7 -0.000000300 0.000000193 0.000000460 8 7 0.000000097 -0.000000206 -0.000000140 9 7 -0.000000406 -0.000000108 0.000000065 10 6 -0.000000459 0.000000186 0.000000614 11 6 -0.000000517 0.000000891 0.000001026 12 6 -0.000000255 -0.000000076 0.000000117 13 6 0.000000231 0.000000013 -0.000000098 14 6 0.000000157 -0.000000201 -0.000000280 15 6 0.000000612 -0.000000036 -0.000000418 16 6 0.000000050 -0.000000202 -0.000000358 17 6 -0.000000228 -0.000000676 -0.000000457 18 6 -0.000000133 -0.000000372 -0.000000422 19 6 -0.000000143 -0.000000340 0.000000208 20 6 -0.000000174 -0.000000390 -0.000000193 21 6 -0.000000414 -0.000000501 -0.000000353 22 6 -0.000000506 -0.000000483 -0.000000155 23 6 -0.000000375 -0.000000183 -0.000000136 24 6 0.000000003 -0.000000057 -0.000000072 25 6 -0.000000191 -0.000000070 -0.000000106 26 6 0.000000181 0.000000251 0.000000051 27 6 0.000000371 0.000000508 0.000000189 28 6 0.000000619 0.000000580 0.000000197 29 6 0.000000526 0.000000540 0.000000250 30 6 0.000000358 0.000000307 0.000000037 31 6 0.000000248 0.000000098 0.000000041 32 1 -0.000000577 0.000000439 0.000000858 33 1 -0.000000312 0.000000237 0.000000470 34 1 0.000000057 0.000000090 0.000000093 35 1 0.000000171 -0.000000213 -0.000000376 36 1 -0.000000305 -0.000000807 -0.000000612 37 1 -0.000000534 -0.000000716 -0.000000414 38 1 -0.000000584 -0.000000645 -0.000000223 39 1 0.000000049 0.000000125 0.000000104 40 1 0.000000113 0.000000047 -0.000000092 41 1 0.000000434 0.000000522 0.000000236 42 1 0.000000641 0.000000650 0.000000226 43 1 0.000000360 0.000000224 -0.000000016 44 1 -0.000000259 -0.000000081 0.000000050 45 1 -0.000000282 -0.000000136 0.000000073 46 1 0.000000541 0.000000068 -0.000000326 47 1 0.000000531 -0.000000201 -0.000000580 48 1 0.000000614 0.000000095 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001026 RMS 0.000000388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000084 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= 2.64D-11 DEPred=-1.86D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.53110145D-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= 2.32132172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 -0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14562 -0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20805 0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85277 0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 -0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88258 0.00000 0.00000 0.00000 0.00000 1.88258 A30 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 -0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 0.00000 0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 0.00000 0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 0.00000 0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 -0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 -0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 0.00000 0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 0.00000 0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A55 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A58 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A59 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 -0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 0.00000 0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 -0.00000 0.00000 0.00000 0.00000 2.13567 A68 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A69 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 -0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06293 A76 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 -0.00000 0.00000 0.00000 0.00000 2.12373 A78 2.07881 -0.00000 0.00000 0.00000 0.00000 2.07881 A79 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A80 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A81 2.07909 -0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05299 0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A84 3.14007 -0.00000 0.00000 0.00000 0.00000 3.14007 A85 3.14369 -0.00000 0.00000 -0.00000 -0.00000 3.14369 D1 -0.00060 -0.00000 0.00000 0.00000 0.00000 -0.00060 D2 3.11414 -0.00000 0.00000 -0.00001 -0.00001 3.11414 D3 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11223 0.00000 0.00000 -0.00000 -0.00000 -3.11223 D5 1.22001 0.00000 0.00000 -0.00001 -0.00001 1.22000 D6 -0.89178 -0.00000 0.00000 -0.00001 -0.00001 -0.89179 D7 -2.98790 0.00000 0.00000 -0.00001 -0.00001 -2.98791 D8 0.00234 -0.00000 0.00000 -0.00001 -0.00001 0.00233 D9 3.11247 -0.00000 0.00000 -0.00002 -0.00002 3.11245 D10 -0.00368 0.00000 0.00000 0.00001 0.00001 -0.00367 D11 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D12 -3.11005 0.00000 0.00000 0.00002 0.00002 -3.11003 D13 0.03828 -0.00000 0.00000 0.00001 0.00001 0.03829 D14 -1.58198 -0.00000 0.00000 -0.00001 -0.00001 -1.58200 D15 2.55835 -0.00000 0.00000 -0.00002 -0.00002 2.55834 D16 0.51660 -0.00000 0.00000 -0.00002 -0.00002 0.51658 D17 1.52096 -0.00000 0.00000 -0.00002 -0.00002 1.52094 D18 -0.62189 0.00000 0.00000 -0.00002 -0.00002 -0.62191 D19 -2.66364 0.00000 0.00000 -0.00002 -0.00002 -2.66367 D20 -0.00033 0.00000 0.00000 0.00001 0.00001 -0.00033 D21 3.13415 0.00000 0.00000 0.00000 0.00000 3.13415 D22 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13615 0.00000 0.00000 0.00000 0.00000 -3.13614 D24 0.00321 -0.00000 0.00000 -0.00001 -0.00001 0.00320 D25 3.13777 0.00000 0.00000 0.00000 0.00000 3.13777 D26 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D27 -3.12042 0.00000 0.00000 0.00001 0.00001 -3.12041 D28 0.01198 0.00000 0.00000 0.00000 0.00000 0.01198 D29 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D30 0.89623 0.00000 0.00000 -0.00002 -0.00002 0.89622 D31 3.01447 -0.00000 0.00000 -0.00002 -0.00002 3.01445 D32 -1.15066 -0.00000 0.00000 -0.00002 -0.00002 -1.15068 D33 3.02707 0.00000 0.00000 -0.00002 -0.00002 3.02705 D34 -1.13788 -0.00000 0.00000 -0.00002 -0.00002 -1.13790 D35 0.98017 -0.00000 0.00000 -0.00001 -0.00001 0.98016 D36 -1.16550 0.00000 0.00000 -0.00002 -0.00002 -1.16552 D37 0.95273 0.00000 0.00000 -0.00002 -0.00002 0.95272 D38 3.07079 -0.00000 0.00000 -0.00001 -0.00001 3.07077 D39 -1.04190 -0.00000 0.00000 -0.00001 -0.00001 -1.04191 D40 1.08789 -0.00000 0.00000 -0.00001 -0.00001 1.08788 D41 -3.13039 0.00000 0.00000 -0.00001 -0.00001 -3.13040 D42 3.12659 -0.00000 0.00000 -0.00001 -0.00001 3.12658 D43 -1.02681 -0.00000 0.00000 -0.00001 -0.00001 -1.02682 D44 1.03810 0.00000 0.00000 -0.00001 -0.00001 1.03809 D45 1.01736 0.00000 0.00000 -0.00001 -0.00001 1.01735 D46 -3.13604 -0.00000 0.00000 -0.00001 -0.00001 -3.13605 D47 -1.07113 0.00000 0.00000 -0.00001 -0.00001 -1.07114 D48 -0.01728 -0.00000 0.00000 0.00000 0.00000 -0.01728 D49 -3.14011 -0.00000 0.00000 0.00000 0.00000 -3.14011 D50 2.06179 -0.00000 0.00000 0.00000 0.00000 2.06179 D51 -1.06103 -0.00000 0.00000 0.00000 0.00000 -1.06103 D52 -2.11156 0.00000 0.00000 0.00000 0.00000 -2.11156 D53 1.04880 0.00000 0.00000 0.00000 0.00000 1.04880 D54 0.99815 0.00000 0.00000 -0.00001 -0.00001 0.99814 D55 3.09382 0.00000 0.00000 -0.00001 -0.00001 3.09381 D56 -1.09639 0.00000 0.00000 -0.00000 -0.00000 -1.09640 D57 -1.14602 -0.00000 0.00000 -0.00001 -0.00001 -1.14603 D58 0.94965 -0.00000 0.00000 -0.00001 -0.00001 0.94964 D59 3.04262 -0.00000 0.00000 -0.00001 -0.00001 3.04261 D60 3.07459 0.00000 0.00000 -0.00000 -0.00000 3.07458 D61 -1.11293 0.00000 0.00000 -0.00001 -0.00001 -1.11293 D62 0.98004 -0.00000 0.00000 -0.00000 -0.00000 0.98004 D63 2.37883 0.00000 0.00000 0.00004 0.00004 2.37886 D64 -0.79241 0.00000 0.00000 0.00003 0.00003 -0.79238 D65 -1.75305 0.00000 0.00000 0.00004 0.00004 -1.75301 D66 1.35890 0.00000 0.00000 0.00003 0.00003 1.35893 D67 0.31800 0.00000 0.00000 0.00004 0.00004 0.31803 D68 -2.85324 0.00000 0.00000 0.00003 0.00003 -2.85321 D69 -0.01217 -0.00000 0.00000 0.00000 0.00000 -0.01217 D70 -3.13874 -0.00000 0.00000 -0.00000 -0.00000 -3.13874 D71 3.10508 -0.00000 0.00000 0.00000 0.00000 3.10508 D72 -0.02148 -0.00000 0.00000 0.00000 0.00000 -0.02148 D73 2.84625 0.00000 0.00000 0.00002 0.00002 2.84626 D74 -0.29867 0.00000 0.00000 0.00002 0.00002 -0.29865 D75 -0.31112 0.00000 0.00000 0.00002 0.00002 -0.31110 D76 2.82715 0.00000 0.00000 0.00002 0.00002 2.82717 D77 3.12660 0.00000 0.00000 0.00000 0.00000 3.12660 D78 -0.03414 0.00000 0.00000 0.00000 0.00000 -0.03414 D79 -0.01171 -0.00000 0.00000 0.00000 0.00000 -0.01170 D80 3.11074 0.00000 0.00000 0.00000 0.00000 3.11074 D81 -3.12970 -0.00000 0.00000 -0.00000 -0.00000 -3.12970 D82 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00538 D83 0.00864 -0.00000 0.00000 -0.00000 -0.00000 0.00864 D84 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D85 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D86 3.13877 0.00000 0.00000 -0.00000 -0.00000 3.13877 D87 -3.11616 0.00000 0.00000 -0.00000 -0.00000 -3.11616 D88 0.01612 -0.00000 0.00000 -0.00000 -0.00000 0.01612 D89 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 D90 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D91 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D92 -3.13042 -0.00000 0.00000 -0.00000 -0.00000 -3.13042 D93 3.13959 -0.00000 0.00000 0.00000 0.00000 3.13960 D94 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D95 -0.00492 -0.00000 0.00000 0.00000 0.00000 -0.00492 D96 3.13918 -0.00000 0.00000 -0.00000 -0.00000 3.13918 D97 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D98 -3.13546 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 0.00000 0.00000 0.00000 -3.12467 D102 0.01280 0.00000 0.00000 0.00000 0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 -0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 -0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00030 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.904447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972972 7.928153 6.664818 2 9 0 -2.016160 10.804537 2.820276 3 9 0 2.344712 9.414217 -0.075986 4 8 0 1.087806 8.427456 4.442843 5 7 0 1.127884 11.183889 5.098890 6 7 0 2.113228 10.903706 5.981272 7 7 0 2.743781 12.571382 4.596213 8 7 0 -0.486064 7.382813 6.488523 9 7 0 3.760083 4.253419 12.002158 10 6 0 3.054959 11.758937 5.639494 11 6 0 1.526772 12.177183 4.283546 12 6 0 -0.105710 10.428689 5.104398 13 6 0 -0.056838 9.192874 4.166627 14 6 0 -1.345906 8.330534 4.365781 15 6 0 -1.351056 7.105488 3.440783 16 6 0 -1.469468 7.876116 5.796965 17 6 0 -2.189817 7.236915 8.030554 18 6 0 -0.870094 7.019964 7.764916 19 6 0 2.981434 4.724985 11.288182 20 6 0 0.124256 6.439278 8.684706 21 6 0 -0.111611 6.383491 10.062074 22 6 0 0.818864 5.820909 10.917621 23 6 0 2.013462 5.308044 10.404199 24 6 0 2.264043 5.367433 9.031251 25 6 0 1.324923 5.929197 8.183007 26 6 0 0.055921 9.654897 2.717217 27 6 0 1.166427 9.314370 1.949495 28 6 0 1.262899 9.758376 0.642228 29 6 0 0.289376 10.541643 0.048763 30 6 0 -0.823598 10.889392 0.803624 31 6 0 -0.916907 10.443674 2.108422 32 1 0 3.998593 11.804182 6.164364 33 1 0 0.904394 12.576025 3.495497 34 1 0 0.953489 8.014715 5.316064 35 1 0 -2.208363 8.957952 4.130510 36 1 0 -2.739683 7.012995 8.931690 37 1 0 -1.023560 6.799191 10.475469 38 1 0 0.630504 5.783468 11.984215 39 1 0 3.191798 4.971335 8.635022 40 1 0 1.514515 5.971178 7.117722 41 1 0 1.950145 8.707136 2.381125 42 1 0 0.405455 10.868391 -0.977348 43 1 0 -1.620072 11.500015 0.395500 44 1 0 -0.926479 11.086855 4.818662 45 1 0 -0.258446 10.105045 6.133487 46 1 0 -0.459478 6.501174 3.614667 47 1 0 -2.233466 6.489543 3.626982 48 1 0 -1.363337 7.411848 2.393474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895874 0.000000 3 F 8.713472 5.416505 0.000000 4 O 4.655792 4.232947 4.793050 0.000000 5 N 5.465251 3.901410 5.602834 2.833712 0.000000 6 N 5.932165 5.201305 6.241998 3.090318 1.352037 7 N 7.649835 5.378915 5.652998 4.465187 2.188366 8 N 2.552095 5.244561 7.431869 2.784448 4.357073 9 N 9.344779 12.672375 13.210551 9.039186 10.129905 10 C 7.215410 5.880060 6.218430 4.049744 2.082439 11 C 6.631170 4.071570 5.225755 3.778693 1.345561 12 C 4.112029 3.001382 5.819802 2.422203 1.446413 13 C 4.042811 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993078 5.875740 2.436859 3.846910 15 C 3.701593 3.809246 5.599696 2.949537 5.052506 16 C 1.736779 4.211318 7.169747 2.945721 4.263203 17 C 1.719412 6.317046 9.540366 5.003186 5.931306 18 C 2.541086 6.331344 8.806087 4.104945 5.332717 19 C 8.190893 11.560377 12.310103 8.009543 9.135667 20 C 3.986166 7.617637 9.514746 4.782748 6.031307 21 C 4.702628 8.695780 10.862738 6.098537 7.015223 22 C 6.074935 9.921739 11.666168 6.984925 7.919260 23 C 6.761099 10.196331 11.260758 6.791564 7.965934 24 C 6.291552 9.298304 9.966180 5.639217 7.112347 25 C 4.977210 7.980643 9.021990 4.504037 6.096096 26 C 5.266820 2.371879 3.619182 2.355670 3.026431 27 C 6.425768 3.620458 2.345400 2.647561 3.662687 28 C 7.587088 4.073152 1.343353 4.030717 4.681042 29 C 7.825946 3.614677 2.347564 4.941175 5.159395 30 C 6.909583 2.344417 3.603893 4.791504 4.726978 31 C 5.596070 1.358424 4.058273 3.678794 3.697565 32 H 7.992295 6.954098 6.883983 4.778975 3.124256 33 H 6.832371 3.481915 4.982673 4.259311 2.135149 34 H 4.152557 4.778167 5.741804 0.975147 3.181390 35 H 2.840393 2.272340 6.215567 3.353163 4.125905 36 H 2.455737 7.228323 10.618624 6.066310 6.858920 37 H 4.426717 8.696553 11.380546 6.595582 7.263738 38 H 6.773529 10.779320 12.710991 8.004504 8.764681 39 H 7.115397 9.744759 9.815213 5.826313 7.440416 40 H 4.916545 7.368519 8.018303 3.656551 5.603349 41 H 6.572209 4.508162 2.587092 2.252228 3.767846 42 H 8.857848 4.504469 2.586076 5.983497 6.127162 43 H 7.341178 2.553452 4.504704 5.757969 5.456471 44 H 4.192115 2.293611 6.120129 3.357228 2.075656 45 H 3.519918 3.815261 6.768399 2.735868 2.038677 46 H 4.202064 4.644701 5.474506 2.605863 5.162407 47 H 3.441645 4.395130 6.574603 3.930901 5.958361 48 H 4.593679 3.481189 4.884397 3.352532 5.268183 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405713 6.397967 0.000000 9 N 9.120828 11.183443 7.630402 0.000000 10 C 1.317228 1.358431 5.692991 9.864760 0.000000 11 C 2.201806 1.316914 5.647957 11.284976 2.085397 12 C 2.432742 3.601248 3.367169 10.032816 3.470694 13 C 3.305914 4.409345 2.975190 10.018116 4.293867 14 C 4.603980 5.896052 2.478616 10.050286 5.722229 15 C 5.734266 6.926666 3.180226 10.370881 6.775092 16 C 4.694249 6.421744 1.299493 8.886875 5.964187 17 C 6.013410 8.036891 2.302589 7.750883 7.326221 18 C 5.212009 7.342956 1.381418 6.859048 6.510094 19 C 8.191072 10.315273 6.490325 1.156906 9.021616 20 C 5.585308 7.821788 2.466975 5.385416 6.794196 21 C 6.483455 8.736069 3.729494 4.826090 7.647339 22 C 7.202620 9.446396 4.874350 3.504856 8.253419 23 C 7.133279 9.328566 5.087712 2.591600 8.087098 24 C 6.322613 8.473287 4.253271 3.507912 7.278797 25 C 5.496799 7.680942 2.874709 4.829508 6.591536 26 C 4.055378 4.388747 4.436086 11.362522 4.686247 27 C 4.435949 4.483446 5.202347 11.549731 4.812333 28 C 5.526322 5.073461 6.548384 12.868119 5.673305 29 C 6.217089 5.551868 7.214570 13.945293 6.355039 30 C 5.952579 5.471655 6.687907 13.800486 6.259788 31 C 4.938858 4.910894 5.360950 12.572967 5.474861 32 H 2.097375 2.149941 6.306008 9.547290 1.080732 33 H 3.230637 2.143582 6.153132 12.238628 3.144724 34 H 3.183357 4.948388 1.961192 8.168731 4.305808 35 H 5.087968 6.147966 3.317771 10.941564 6.150211 36 H 6.884282 8.930868 3.344343 7.699999 8.181711 37 H 6.847210 9.059620 4.065127 5.629829 8.038660 38 H 8.028114 10.253014 5.831574 3.483624 9.046529 39 H 6.587770 8.618202 4.893808 3.489406 7.420475 40 H 5.097039 7.171596 2.528028 5.643667 6.168977 41 H 4.220494 4.524253 4.955771 10.755265 4.599029 42 H 7.165203 6.279532 8.287538 14.949212 7.183003 43 H 6.744922 6.151181 7.440582 14.702847 7.030108 44 H 3.259605 3.965364 4.086848 10.966418 4.120352 45 H 2.507163 4.178444 2.754706 9.210396 3.736046 46 H 5.621558 6.933377 3.006168 9.654382 6.640426 47 H 6.627312 7.918406 3.469836 10.538807 7.732021 48 H 6.095233 6.952788 4.188064 11.338074 6.996797 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380472 1.552109 0.000000 14 C 4.801641 2.546742 1.563646 0.000000 15 C 5.891879 3.919460 2.561060 1.535052 0.000000 16 C 5.455921 2.975754 2.527326 1.506669 2.481830 17 C 7.229063 4.805550 4.827557 3.916472 4.667632 18 C 6.667969 4.391132 4.281426 3.673977 4.351639 19 C 10.330355 8.961131 8.939221 8.924432 9.274639 20 C 7.366194 5.365341 5.294159 4.938759 5.488087 21 C 8.345212 6.398610 6.530845 6.145097 6.774880 22 C 9.214897 7.475295 7.596903 7.342415 7.890615 23 C 9.213270 7.668102 7.634485 7.542101 7.939770 24 C 8.334086 6.830243 6.609468 6.601387 6.880633 25 C 7.367759 5.636486 5.356507 5.241275 5.570746 26 C 3.313415 2.514659 1.525441 2.537088 3.000436 27 C 3.711245 3.579588 2.535116 3.621903 3.666172 28 C 4.379435 4.715227 3.805638 4.765442 4.658592 29 C 4.705266 5.072306 4.346935 5.118573 5.099410 30 C 4.392323 4.384548 3.843941 4.416958 4.642278 31 C 3.702402 3.103890 2.557426 3.121710 3.620381 32 H 3.128339 4.456548 5.220767 6.623051 7.623278 33 H 1.080486 2.867041 3.580516 4.883179 5.917502 34 H 4.326765 2.644613 1.931328 2.507986 3.107137 35 H 4.933366 2.744571 2.164613 1.092171 2.154604 36 H 8.153326 5.766537 5.886880 4.952379 5.664530 37 H 8.588767 6.547069 6.816580 6.306918 7.048963 38 H 10.049040 8.333785 8.556353 8.272501 8.869303 39 H 8.580903 7.288455 6.952811 7.078234 7.223036 40 H 6.822551 5.152476 4.642999 4.617548 4.797712 41 H 3.979909 3.821845 2.729824 3.865829 3.819173 42 H 5.535999 6.119008 5.429691 6.169036 6.063386 43 H 5.047582 5.061102 4.689136 5.087623 5.353315 44 H 2.737445 1.090178 2.183709 2.824593 4.234394 45 H 3.301976 1.089541 2.177439 2.730612 4.176337 46 H 6.050592 4.215426 2.777053 2.167137 1.091028 47 H 6.849797 4.714549 3.512396 2.173208 1.092111 48 H 5.885025 4.246418 2.832502 2.175841 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228245 1.363561 0.000000 19 C 7.739096 6.607856 5.702158 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718353 3.028918 2.501466 3.717648 1.398531 22 C 5.973396 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198296 4.267480 1.434696 2.793823 24 C 5.540145 4.932872 3.762617 2.453798 2.418188 25 C 4.158402 3.753233 2.486498 3.719713 1.397671 26 C 3.869848 6.254720 5.768851 10.311358 6.779070 27 C 4.880526 7.249790 6.575016 10.562564 7.396981 28 C 6.130256 8.536180 7.923461 11.900618 8.774643 29 C 6.575743 8.987580 8.560701 12.938517 9.562226 30 C 5.867745 8.211921 7.964560 12.743788 9.100186 31 C 4.528027 6.853849 6.612103 11.496454 7.769602 32 H 6.742728 7.914481 7.011036 8.797906 7.081299 33 H 5.746401 7.658132 7.228178 11.255171 8.074414 34 H 2.474105 4.225376 3.211209 7.113443 3.810167 35 H 2.119766 4.262940 4.330781 9.802258 5.703116 36 H 3.490691 1.079139 2.203808 6.596909 2.931262 37 H 4.821515 2.743970 2.723856 4.582881 2.157279 38 H 6.860839 5.069335 4.645773 2.670528 3.401931 39 H 6.182210 5.870265 4.631732 2.672864 3.401050 40 H 3.778537 4.019630 2.684246 4.593210 2.146480 41 H 4.904315 7.156597 6.307575 9.811052 6.943498 42 H 7.639395 10.053126 9.636627 13.957805 10.632562 43 H 6.506239 8.763143 8.656882 13.628111 9.867354 44 H 3.400112 5.170523 5.022270 9.879264 6.135985 45 H 2.558895 3.944011 3.543077 8.124822 4.482524 46 H 2.770013 4.799525 4.202656 8.595205 5.103907 47 H 2.686095 4.466757 4.388921 9.434131 5.580497 48 H 3.436650 5.700030 5.408258 10.257295 6.537463 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042207 9.084502 9.045263 7.945136 6.735434 27 C 8.719941 9.630802 9.394154 8.181341 7.095152 28 C 10.100130 11.012925 10.754760 9.521469 8.457529 29 C 10.849766 11.861609 11.730221 10.552576 9.408132 30 C 10.321287 11.431541 11.461736 10.378796 9.147402 31 C 8.966280 10.098755 10.187329 9.154902 7.893471 32 H 7.840269 8.276696 8.007294 7.256683 6.763053 33 H 9.082934 10.036277 10.088794 9.190051 8.144318 34 H 5.130297 6.017338 5.859926 4.746396 3.564647 35 H 6.797622 8.066599 8.396714 7.543972 6.170915 36 H 2.929301 4.245968 5.259993 5.268307 4.272723 37 H 1.084137 2.132383 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285357 9.081953 8.713641 7.448243 6.462947 42 H 11.926882 12.928197 12.768819 11.570953 10.447639 43 H 11.040694 12.203102 12.317351 11.281450 10.017598 44 H 7.090770 8.244617 8.557811 7.786985 6.556605 45 H 5.413438 6.511709 6.812618 6.099586 4.913786 46 H 6.457857 7.445137 7.323710 6.167846 4.937710 47 H 6.776719 7.932037 8.084739 7.119891 5.808053 48 H 7.837842 8.941710 8.944299 7.835663 6.553144 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426562 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392550 2.375050 2.714942 2.388914 1.381980 32 H 5.661000 5.655569 6.493330 7.263118 7.268281 33 H 3.139843 3.619002 4.026017 4.049312 3.616195 34 H 3.201536 3.615001 4.998082 5.879700 5.637723 35 H 2.758643 4.033988 4.985824 5.040578 4.088545 36 H 7.308538 8.324966 9.605881 10.026612 9.206698 37 H 8.337315 9.155021 10.520328 11.155535 10.503063 38 H 10.059590 10.651295 12.034969 12.853467 12.377014 39 H 8.172508 8.225591 9.514261 10.638431 10.605545 40 H 5.921295 6.165117 7.505878 8.506486 8.338072 41 H 2.144597 1.081320 2.145035 3.400513 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726111 3.969140 4.899064 4.952523 4.021207 45 H 3.460110 4.490124 5.708642 6.124916 5.416829 46 H 3.319190 3.651086 4.734061 5.440757 5.224079 47 H 4.011039 4.727883 5.640797 5.965559 5.414587 48 H 2.674018 3.196312 3.933213 4.245556 3.861638 31 32 33 34 35 31 C 0.000000 32 H 6.516425 0.000000 33 H 3.128583 4.158445 0.000000 34 H 4.437025 4.934809 4.911459 0.000000 35 H 2.822068 7.124878 4.814868 3.506072 0.000000 36 H 7.851692 8.718827 8.589459 5.264572 5.207350 37 H 9.126945 8.298048 9.263306 5.657357 6.806065 38 H 11.029202 9.025724 10.875302 7.038964 8.934047 39 H 9.456450 7.310463 9.459294 5.028685 8.083655 40 H 7.141997 6.411199 7.557564 2.781504 5.630637 41 H 3.363023 5.301013 4.159775 3.175946 4.518456 42 H 3.383933 8.049248 4.813657 6.931871 6.047481 43 H 2.131760 8.058642 4.140134 6.556103 4.556146 44 H 2.785529 5.155755 2.705640 3.635895 2.578567 45 H 4.092602 4.583711 3.796964 2.550773 3.021575 46 H 4.245153 7.382225 6.227211 2.679931 3.059485 47 H 4.435596 8.574512 6.848994 3.916099 2.519368 48 H 3.077747 7.890660 5.746807 3.777918 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318198 0.000000 38 H 4.710393 2.458441 0.000000 39 H 6.280036 4.949500 4.293819 0.000000 40 H 4.740682 4.289743 4.949693 2.472885 0.000000 41 H 8.232527 8.831850 10.124654 7.389799 5.487312 42 H 11.088057 12.237953 13.925128 11.616222 9.525905 43 H 9.708420 11.138194 13.116490 11.561465 9.251051 44 H 6.066387 7.098800 9.049600 8.302071 6.116721 45 H 4.852551 5.510615 7.327842 6.672093 4.604450 46 H 5.807928 6.890400 8.470684 6.393449 4.055729 47 H 5.354455 6.961432 8.862517 7.537832 5.147945 48 H 6.693406 8.112303 9.930224 8.103226 5.716300 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458656 5.951092 4.496235 0.000000 45 H 4.572990 7.182439 6.060072 1.771718 0.000000 46 H 3.492016 6.395881 6.057922 4.764049 4.401448 47 H 4.896170 6.880266 5.993627 4.925809 4.822357 48 H 3.557680 5.141862 4.557513 4.424710 4.739387 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308876 0.0724183 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5223891136 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000018 -0.000016 0.000017 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2421 2213. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2868 34. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 0.000000211 -0.000000521 -0.000000562 2 9 0.000000110 -0.000000152 -0.000000045 3 9 0.000000597 0.000000892 0.000000490 4 8 -0.000000076 0.000000381 -0.000000014 5 7 -0.000000472 0.000000558 0.000001037 6 7 -0.000000178 -0.000000588 -0.000000487 7 7 -0.000000923 0.000000935 0.000001168 8 7 0.000000219 -0.000000443 0.000000002 9 7 -0.000000373 -0.000000277 0.000000146 10 6 -0.000000686 0.000000545 0.000001088 11 6 0.000000433 -0.000000160 -0.000000236 12 6 -0.000000552 0.000000244 0.000000488 13 6 0.000000693 0.000000033 -0.000000226 14 6 -0.000000014 -0.000000430 -0.000000305 15 6 0.000000835 0.000000014 -0.000000459 16 6 -0.000000287 -0.000000075 -0.000000459 17 6 -0.000000240 -0.000000694 -0.000000370 18 6 -0.000000170 -0.000000279 -0.000000483 19 6 -0.000000330 -0.000000042 -0.000000027 20 6 -0.000000119 -0.000000407 -0.000000130 21 6 -0.000000378 -0.000000390 -0.000000381 22 6 -0.000000272 -0.000000567 -0.000000147 23 6 -0.000000423 -0.000000227 -0.000000137 24 6 0.000000042 -0.000000152 0.000000118 25 6 -0.000000287 -0.000000108 -0.000000052 26 6 0.000000131 0.000000323 0.000000102 27 6 0.000000294 0.000000586 0.000000191 28 6 0.000000805 0.000000496 0.000000088 29 6 0.000000443 0.000000566 0.000000344 30 6 0.000000342 0.000000304 -0.000000027 31 6 0.000000293 0.000000053 0.000000135 32 1 -0.000000605 0.000000476 0.000000895 33 1 -0.000000387 0.000000143 0.000000484 34 1 0.000000047 0.000000011 0.000000211 35 1 0.000000178 -0.000000245 -0.000000415 36 1 -0.000000294 -0.000000834 -0.000000590 37 1 -0.000000543 -0.000000653 -0.000000450 38 1 -0.000000561 -0.000000621 -0.000000282 39 1 -0.000000050 0.000000090 0.000000119 40 1 0.000000065 0.000000034 -0.000000141 41 1 0.000000455 0.000000506 0.000000232 42 1 0.000000649 0.000000643 0.000000196 43 1 0.000000378 0.000000200 -0.000000040 44 1 -0.000000290 -0.000000098 0.000000043 45 1 -0.000000268 -0.000000109 0.000000086 46 1 0.000000468 0.000000079 -0.000000339 47 1 0.000000476 -0.000000192 -0.000000562 48 1 0.000000611 0.000000153 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001168 RMS 0.000000425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000674 RMS 0.000000125 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= 2.23D-11 DEPred=-3.90D-11 R=-5.71D-01 Trust test=-5.71D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.77231910D-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: 0.37708 0.62292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 0.00000 -0.00000 0.00000 2.10699 A5 2.26603 0.00000 -0.00000 0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 0.00000 -0.00000 1.96173 A9 2.00845 0.00000 -0.00000 0.00000 -0.00000 2.00845 A10 2.12399 -0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 0.00000 -0.00000 1.92950 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 0.00000 1.96770 A16 1.90275 -0.00000 -0.00000 0.00000 -0.00000 1.90275 A17 1.85277 -0.00000 0.00000 -0.00000 0.00000 1.85277 A18 1.92415 0.00000 -0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 -0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 -0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 -0.00000 0.00000 1.91854 A22 1.92441 0.00000 -0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 -0.00000 0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 -0.00000 -0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 -0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 0.00000 -0.00000 1.93363 A29 1.88258 -0.00000 -0.00000 -0.00000 -0.00000 1.88258 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 0.00000 -0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 -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 0.000126 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.001165D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972959 7.928181 6.664828 2 9 0 -2.016159 10.804527 2.820276 3 9 0 2.344720 9.414223 -0.075984 4 8 0 1.087815 8.427460 4.442846 5 7 0 1.127877 11.183903 5.098879 6 7 0 2.113237 10.903724 5.981244 7 7 0 2.743744 12.571431 4.596200 8 7 0 -0.486059 7.382807 6.488525 9 7 0 3.760060 4.253370 12.002157 10 6 0 3.054947 11.758979 5.639468 11 6 0 1.526741 12.177211 4.283538 12 6 0 -0.105708 10.428689 5.104398 13 6 0 -0.056831 9.192874 4.166628 14 6 0 -1.345896 8.330529 4.365782 15 6 0 -1.351038 7.105480 3.440790 16 6 0 -1.469460 7.876119 5.796969 17 6 0 -2.189808 7.236940 8.030564 18 6 0 -0.870090 7.019970 7.764921 19 6 0 2.981417 4.724947 11.288182 20 6 0 0.124257 6.439274 8.684710 21 6 0 -0.111603 6.383505 10.062080 22 6 0 0.818867 5.820912 10.917626 23 6 0 2.013451 5.308017 10.404200 24 6 0 2.264024 5.367389 9.031250 25 6 0 1.324909 5.929164 8.183008 26 6 0 0.055927 9.654896 2.717218 27 6 0 1.166434 9.314373 1.949497 28 6 0 1.262905 9.758378 0.642230 29 6 0 0.289378 10.541640 0.048763 30 6 0 -0.823597 10.889385 0.803624 31 6 0 -0.916904 10.443668 2.108422 32 1 0 3.998587 11.804236 6.164329 33 1 0 0.904346 12.576050 3.495500 34 1 0 0.953498 8.014715 5.316065 35 1 0 -2.208355 8.957942 4.130505 36 1 0 -2.739673 7.013030 8.931703 37 1 0 -1.023540 6.799227 10.475478 38 1 0 0.630514 5.783484 11.984222 39 1 0 3.191769 4.971269 8.635018 40 1 0 1.514495 5.971132 7.117721 41 1 0 1.950155 8.707142 2.381128 42 1 0 0.405457 10.868386 -0.977348 43 1 0 -1.620073 11.500003 0.395498 44 1 0 -0.926486 11.086846 4.818669 45 1 0 -0.258431 10.105044 6.133489 46 1 0 -0.459460 6.501168 3.614681 47 1 0 -2.233447 6.489533 3.626986 48 1 0 -1.363313 7.411836 2.393479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895857 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655789 4.232947 4.793050 0.000000 5 N 5.465234 3.901400 5.602828 2.833718 0.000000 6 N 5.932162 5.201295 6.241971 3.090314 1.352037 7 N 7.649816 5.378897 5.653006 4.465211 2.188366 8 N 2.552095 5.244562 7.431873 2.784454 4.357091 9 N 9.344778 12.672384 13.210566 9.039198 10.129952 10 C 7.215403 5.880046 6.218416 4.049757 2.082438 11 C 6.631146 4.071552 5.225765 3.778712 1.345561 12 C 4.112008 3.001382 5.819802 2.422203 1.446413 13 C 4.042803 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993077 5.875740 2.436860 3.846912 15 C 3.701606 3.809249 5.599698 2.949534 5.052506 16 C 1.736779 4.211313 7.169749 2.945723 4.263206 17 C 1.719411 6.317036 9.540368 5.003186 5.931301 18 C 2.541085 6.331340 8.806091 4.104949 5.332728 19 C 8.190892 11.560385 12.310116 8.009554 9.135710 20 C 3.986165 7.617637 9.514753 4.782754 6.031330 21 C 4.702628 8.695775 10.862740 6.098537 7.015233 22 C 6.074934 9.921738 11.666172 6.984927 7.919279 23 C 6.761098 10.196337 11.260769 6.791573 7.965972 24 C 6.291550 9.298314 9.966197 5.639234 7.112399 25 C 4.977209 7.980651 9.022006 4.504055 6.096142 26 C 5.266813 2.371879 3.619182 2.355670 3.026425 27 C 6.425765 3.620458 2.345400 2.647561 3.662682 28 C 7.587085 4.073153 1.343353 4.030717 4.681034 29 C 7.825939 3.614677 2.347564 4.941176 5.159385 30 C 6.909573 2.344417 3.603893 4.791504 4.726966 31 C 5.596059 1.358424 4.058273 3.678794 3.697554 32 H 7.992294 6.954083 6.883963 4.778986 3.124255 33 H 6.832337 3.481892 4.982703 4.259333 2.135149 34 H 4.152556 4.778167 5.741803 0.975147 3.181404 35 H 2.840391 2.272337 6.215563 3.353163 4.125905 36 H 2.455738 7.228310 10.618625 6.066310 6.858912 37 H 4.426717 8.696542 11.380541 6.595575 7.263731 38 H 6.773529 10.779316 12.710992 8.004504 8.764693 39 H 7.115395 9.744775 9.815237 5.826336 7.440481 40 H 4.916543 7.368532 8.018325 3.656578 5.603408 41 H 6.572208 4.508162 2.587092 2.252228 3.767845 42 H 8.857841 4.504469 2.586076 5.983497 6.127151 43 H 7.341166 2.553452 4.504704 5.757969 5.456459 44 H 4.192078 2.293614 6.120137 3.357229 2.075656 45 H 3.519903 3.815268 6.768396 2.735862 2.038677 46 H 4.202076 4.644706 5.474515 2.605862 5.162411 47 H 3.441667 4.395130 6.574603 3.930900 5.958362 48 H 4.593691 3.481195 4.884394 3.352525 5.268179 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405739 6.397996 0.000000 9 N 9.120890 11.183525 7.630402 0.000000 10 C 1.317228 1.358431 5.693023 9.864845 0.000000 11 C 2.201806 1.316914 5.647977 11.285036 2.085397 12 C 2.432742 3.601248 3.367176 10.032836 3.470694 13 C 3.305909 4.409354 2.975195 10.018127 4.293870 14 C 4.603983 5.896058 2.478615 10.050285 5.722235 15 C 5.734263 6.926675 3.180218 10.370866 6.775098 16 C 4.694260 6.421751 1.299494 8.886875 5.964199 17 C 6.013420 8.036889 2.302590 7.750882 7.326229 18 C 5.212033 7.342977 1.381418 6.859047 6.510121 19 C 8.191130 10.315349 6.490325 1.156906 9.021695 20 C 5.585346 7.821827 2.466975 5.385416 6.794241 21 C 6.483481 8.736091 3.729493 4.826090 7.647370 22 C 7.202656 9.446433 4.874350 3.504856 8.253463 23 C 7.133333 9.328632 5.087712 2.591600 8.087169 24 C 6.322680 8.473372 4.253272 3.507912 7.278886 25 C 5.496860 7.681015 2.874709 4.829508 6.591614 26 C 4.055362 4.388748 4.436090 11.362534 4.686239 27 C 4.435928 4.483455 5.202351 11.549745 4.812325 28 C 5.526297 5.073464 6.548388 12.868133 5.673290 29 C 6.217065 5.551859 7.214573 13.945307 6.355019 30 C 5.952559 5.471639 6.687909 13.800498 6.259768 31 C 4.938842 4.910881 5.360952 12.572978 5.474845 32 H 2.097375 2.149941 6.306044 9.547393 1.080732 33 H 3.230636 2.143582 6.153146 12.238681 3.144724 34 H 3.183369 4.948419 1.961198 8.168741 4.305833 35 H 5.087972 6.147963 3.317772 10.941566 6.150213 36 H 6.884290 8.930861 3.344343 7.699996 8.181716 37 H 6.847219 9.059618 4.065125 5.629829 8.038669 38 H 8.028142 10.253040 5.831573 3.483624 9.046564 39 H 6.587851 8.618309 4.893809 3.489406 7.420583 40 H 5.097111 7.171685 2.528029 5.643668 6.169068 41 H 4.220474 4.524274 4.955776 10.755279 4.599028 42 H 7.165178 6.279521 8.287540 14.949226 7.182981 43 H 6.744903 6.151159 7.440583 14.702859 7.030086 44 H 3.259607 3.965359 4.086845 10.966431 4.120351 45 H 2.507166 4.178442 2.754712 9.210408 3.736046 46 H 5.621556 6.933396 3.006156 9.654361 6.640437 47 H 6.627314 7.918415 3.469829 10.538788 7.732029 48 H 6.095223 6.952792 4.188057 11.338057 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380479 1.552108 0.000000 14 C 4.801642 2.546742 1.563646 0.000000 15 C 5.891884 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975750 2.527325 1.506669 2.481831 17 C 7.229053 4.805536 4.827553 3.916472 4.667638 18 C 6.667980 4.391130 4.281426 3.673976 4.351636 19 C 10.330409 8.961149 8.939231 8.924431 9.274624 20 C 7.366220 5.365347 5.294163 4.938758 5.488080 21 C 8.345223 6.398606 6.530843 6.145095 6.774875 22 C 9.214920 7.475297 7.596904 7.342414 7.890607 23 C 9.213317 7.668117 7.634493 7.542100 7.939757 24 C 8.334149 6.830268 6.609482 6.601387 6.880616 25 C 7.367814 5.636508 5.356520 5.241275 5.570730 26 C 3.313416 2.514659 1.525440 2.537089 3.000438 27 C 3.711255 3.579588 2.535115 3.621903 3.666173 28 C 4.379440 4.715227 3.805638 4.765442 4.658594 29 C 4.705261 5.072307 4.346935 5.118572 5.099412 30 C 4.392311 4.384549 3.843941 4.416957 4.642281 31 C 3.702391 3.103891 2.557425 3.121709 3.620384 32 H 3.128339 4.456548 5.220770 6.623059 7.623284 33 H 1.080486 2.867040 3.580524 4.883178 5.917507 34 H 4.326788 2.644616 1.931328 2.507985 3.107129 35 H 4.933361 2.744574 2.164613 1.092171 2.154604 36 H 8.153312 5.766521 5.886875 4.952379 5.664538 37 H 8.588758 6.547053 6.816572 6.306915 7.048963 38 H 10.049054 8.333782 8.556351 8.272500 8.869298 39 H 8.580985 7.288488 6.952831 7.078234 7.223015 40 H 6.822621 5.152508 4.643020 4.617549 4.797691 41 H 3.979928 3.821845 2.729824 3.865830 3.819173 42 H 5.535994 6.119008 5.429691 6.169035 6.063389 43 H 5.047565 5.061103 4.689136 5.087622 5.353319 44 H 2.737441 1.090178 2.183709 2.824588 4.234392 45 H 3.301974 1.089541 2.177438 2.730618 4.176339 46 H 6.050606 4.215427 2.777055 2.167137 1.091028 47 H 6.849800 4.714549 3.512396 2.173208 1.092111 48 H 5.885026 4.246417 2.832499 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607855 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718353 3.028918 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198295 4.267479 1.434696 2.793822 24 C 5.540145 4.932870 3.762616 2.453798 2.418188 25 C 4.158403 3.753232 2.486498 3.719713 1.397671 26 C 3.869847 6.254716 5.768851 10.311368 6.779074 27 C 4.880527 7.249790 6.575018 10.562576 7.396987 28 C 6.130257 8.536179 7.923463 11.900630 8.774648 29 C 6.575741 8.987577 8.560702 12.938528 9.562230 30 C 5.867743 8.211915 7.964559 12.743798 9.100188 31 C 4.528024 6.853842 6.612101 11.496463 7.769604 32 H 6.742744 7.914496 7.011070 8.798002 7.081354 33 H 5.746396 7.658113 7.228181 11.255218 8.074432 34 H 2.474106 4.225377 3.211212 7.113453 3.810174 35 H 2.119766 4.262939 4.330781 9.802260 5.703117 36 H 3.490691 1.079139 2.203808 6.596907 2.931262 37 H 4.821513 2.743971 2.723856 4.582882 2.157279 38 H 6.860839 5.069335 4.645773 2.670527 3.401931 39 H 6.182211 5.870263 4.631731 2.672864 3.401050 40 H 3.778538 4.019628 2.684245 4.593211 2.146479 41 H 4.904318 7.156599 6.307579 9.811065 6.943506 42 H 7.639394 10.053123 9.636628 13.957817 10.632566 43 H 6.506236 8.763135 8.656880 13.628120 9.867355 44 H 3.400097 5.170496 5.022257 9.879275 6.135981 45 H 2.558895 3.943999 3.543074 8.124833 4.482527 46 H 2.770013 4.799530 4.202650 8.595185 5.103895 47 H 2.686098 4.466769 4.388920 9.434114 5.580490 48 H 3.436651 5.700036 5.408255 10.257280 6.537455 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042205 9.084504 9.045272 7.945150 6.735447 27 C 8.719941 9.630805 9.394164 8.181358 7.095168 28 C 10.100130 11.012928 10.754771 9.521486 8.457544 29 C 10.849764 11.861611 11.730230 10.552591 9.408144 30 C 10.321284 11.431542 11.461744 10.378809 9.147414 31 C 8.966277 10.098755 10.187336 9.154915 7.893482 32 H 7.840309 8.276752 8.007380 7.256787 6.763142 33 H 9.082937 10.036292 10.088833 9.190106 8.144365 34 H 5.130297 6.017341 5.859935 4.746411 3.564664 35 H 6.797623 8.066601 8.396716 7.543974 6.170918 36 H 2.929302 4.245968 5.259991 5.268304 4.272720 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285358 9.081957 8.713653 7.448261 6.462964 42 H 11.926881 12.928199 12.768829 11.570967 10.447652 43 H 11.040691 12.203102 12.317358 11.281462 10.017608 44 H 7.090756 8.244611 8.557818 7.787002 6.556618 45 H 5.413431 6.511707 6.812627 6.099605 4.913803 46 H 6.457849 7.445124 7.323692 6.167823 4.937689 47 H 6.776718 7.932031 8.084724 7.119869 5.808033 48 H 7.837837 8.941702 8.944285 7.835646 6.553129 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660989 5.655556 6.493310 7.263093 7.268258 33 H 3.139853 3.619027 4.026040 4.049322 3.616190 34 H 3.201536 3.615001 4.998082 5.879700 5.637723 35 H 2.758640 4.033985 4.985820 5.040574 4.088541 36 H 7.308533 8.324966 9.605880 10.026608 9.206691 37 H 8.337307 9.155014 10.520322 11.155527 10.503053 38 H 10.059589 10.651295 12.034969 12.853466 12.377012 39 H 8.172529 8.225614 9.514283 10.638452 10.605564 40 H 5.921314 6.165139 7.505898 8.506504 8.338088 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726116 3.969146 4.899072 4.952532 4.021214 45 H 3.460110 4.490122 5.708640 6.124916 5.416832 46 H 3.319196 3.651094 4.734070 5.440766 5.224087 47 H 4.011039 4.727883 5.640797 5.965559 5.414586 48 H 2.674017 3.196308 3.933211 4.245557 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516408 0.000000 33 H 3.128576 4.158445 0.000000 34 H 4.437025 4.934835 4.911482 0.000000 35 H 2.822064 7.124882 4.814856 3.506072 0.000000 36 H 7.851683 8.718839 8.589434 5.264573 5.207349 37 H 9.126935 8.298065 9.263289 5.657352 6.806064 38 H 11.029199 9.025770 10.875308 7.038965 8.934048 39 H 9.456469 7.310588 9.459368 5.028705 8.083658 40 H 7.142013 6.411301 7.557626 2.781531 5.630639 41 H 3.363022 5.301007 4.159807 3.175946 4.518454 42 H 3.383933 8.049221 4.813666 6.931871 6.047476 43 H 2.131760 8.058617 4.140119 6.556103 4.556142 44 H 2.785535 5.155754 2.705633 3.635895 2.578563 45 H 4.092605 4.583711 3.796960 2.550771 3.021587 46 H 4.245160 7.382236 6.227228 2.679921 3.059485 47 H 4.435595 8.574522 6.848994 3.916093 2.519366 48 H 3.077750 7.890656 5.746811 3.777907 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318202 0.000000 38 H 4.710394 2.458442 0.000000 39 H 6.280033 4.949500 4.293819 0.000000 40 H 4.740678 4.289743 4.949693 2.472886 0.000000 41 H 8.232529 8.831846 10.124655 7.389824 5.487337 42 H 11.088053 12.237945 13.925127 11.616243 9.525923 43 H 9.708411 11.138184 13.116488 11.561483 9.251066 44 H 6.066356 7.098774 9.049588 8.302098 6.116744 45 H 4.852537 5.510597 7.327835 6.672119 4.604477 46 H 5.807935 6.890396 8.470674 6.393422 4.055702 47 H 5.354470 6.961439 8.862515 7.537804 5.147916 48 H 6.693414 8.112302 9.930217 8.103206 5.716281 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458661 5.951101 4.496243 0.000000 45 H 4.572986 7.182440 6.060076 1.771718 0.000000 46 H 3.492022 6.395890 6.057930 4.764047 4.401446 47 H 4.896170 6.880266 5.993626 4.925804 4.822361 48 H 3.557673 5.141864 4.557518 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308879 0.0724179 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5216407933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000014 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 459. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3450 1083. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 459. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000009 -0.000000664 -0.000000597 2 9 0.000000084 -0.000000087 -0.000000046 3 9 0.000000638 0.000000861 0.000000446 4 8 -0.000000029 0.000000217 0.000000141 5 7 -0.000000050 -0.000000233 0.000000502 6 7 -0.000000831 0.000000543 0.000000426 7 7 -0.000000319 0.000000475 0.000000744 8 7 0.000000095 -0.000000128 -0.000000151 9 7 -0.000000299 -0.000000166 0.000000157 10 6 -0.000000485 0.000000163 0.000000679 11 6 -0.000000366 0.000000409 0.000000627 12 6 -0.000000201 0.000000096 0.000000274 13 6 0.000000313 0.000000058 -0.000000141 14 6 0.000000137 -0.000000192 -0.000000280 15 6 0.000000670 -0.000000036 -0.000000402 16 6 0.000000066 -0.000000302 -0.000000332 17 6 -0.000000309 -0.000000700 -0.000000398 18 6 -0.000000126 -0.000000330 -0.000000569 19 6 -0.000000636 -0.000000035 -0.000000240 20 6 -0.000000151 -0.000000410 -0.000000145 21 6 -0.000000373 -0.000000548 -0.000000232 22 6 -0.000000178 -0.000000640 -0.000000269 23 6 -0.000000271 -0.000000248 -0.000000033 24 6 -0.000000011 -0.000000081 0.000000313 25 6 -0.000000112 -0.000000103 -0.000000093 26 6 0.000000184 0.000000258 0.000000070 27 6 0.000000334 0.000000519 0.000000197 28 6 0.000000658 0.000000555 0.000000160 29 6 0.000000521 0.000000543 0.000000277 30 6 0.000000357 0.000000307 0.000000022 31 6 0.000000295 0.000000066 0.000000055 32 1 -0.000000588 0.000000462 0.000000870 33 1 -0.000000345 0.000000236 0.000000382 34 1 0.000000078 0.000000096 0.000000096 35 1 0.000000163 -0.000000214 -0.000000397 36 1 -0.000000306 -0.000000830 -0.000000594 37 1 -0.000000574 -0.000000713 -0.000000441 38 1 -0.000000604 -0.000000647 -0.000000316 39 1 -0.000000029 0.000000185 0.000000107 40 1 0.000000094 0.000000076 -0.000000117 41 1 0.000000433 0.000000523 0.000000231 42 1 0.000000644 0.000000651 0.000000221 43 1 0.000000364 0.000000228 -0.000000019 44 1 -0.000000262 -0.000000077 0.000000010 45 1 -0.000000305 -0.000000141 0.000000040 46 1 0.000000510 0.000000081 -0.000000335 47 1 0.000000513 -0.000000200 -0.000000574 48 1 0.000000616 0.000000117 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000870 RMS 0.000000383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000528 RMS 0.000000118 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= -1.46D-11 DEPred=-6.00D-11 R= 2.42D-01 Trust test= 2.42D-01 RLast= 7.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.13651194D-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: 0.49554 0.50446 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 0.00000 2.61050 R15 2.18624 0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 0.00000 -0.00000 2.03928 R31 2.78499 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 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.579311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972967 7.928167 6.664824 2 9 0 -2.016159 10.804533 2.820277 3 9 0 2.344714 9.414217 -0.075986 4 8 0 1.087811 8.427458 4.442845 5 7 0 1.127883 11.183896 5.098882 6 7 0 2.113237 10.903713 5.981253 7 7 0 2.743763 12.571409 4.596205 8 7 0 -0.486062 7.382811 6.488526 9 7 0 3.760071 4.253394 12.002157 10 6 0 3.054954 11.758961 5.639480 11 6 0 1.526760 12.177194 4.283536 12 6 0 -0.105707 10.428690 5.104398 13 6 0 -0.056834 9.192875 4.166628 14 6 0 -1.345901 8.330533 4.365783 15 6 0 -1.351048 7.105486 3.440788 16 6 0 -1.469464 7.876119 5.796968 17 6 0 -2.189813 7.236926 8.030559 18 6 0 -0.870093 7.019967 7.764919 19 6 0 2.981425 4.724966 11.288182 20 6 0 0.124256 6.439276 8.684708 21 6 0 -0.111611 6.383491 10.062077 22 6 0 0.818862 5.820903 10.917624 23 6 0 2.013456 5.308030 10.404200 24 6 0 2.264036 5.367417 9.031252 25 6 0 1.324918 5.929187 8.183009 26 6 0 0.055924 9.654897 2.717218 27 6 0 1.166430 9.314370 1.949496 28 6 0 1.262900 9.758375 0.642229 29 6 0 0.289376 10.541640 0.048763 30 6 0 -0.823598 10.889388 0.803624 31 6 0 -0.916905 10.443672 2.108423 32 1 0 3.998591 11.804215 6.164346 33 1 0 0.904373 12.576033 3.495492 34 1 0 0.953494 8.014715 5.316065 35 1 0 -2.208359 8.957949 4.130509 36 1 0 -2.739679 7.013010 8.931696 37 1 0 -1.023557 6.799196 10.475473 38 1 0 0.630503 5.783464 11.984217 39 1 0 3.191789 4.971314 8.635022 40 1 0 1.514510 5.971166 7.117724 41 1 0 1.950149 8.707137 2.381127 42 1 0 0.405454 10.868386 -0.977348 43 1 0 -1.620073 11.500009 0.395499 44 1 0 -0.926481 11.086852 4.818666 45 1 0 -0.258435 10.105046 6.133489 46 1 0 -0.459470 6.501172 3.614675 47 1 0 -2.233458 6.489540 3.626985 48 1 0 -1.363326 7.411844 2.393477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895866 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655792 4.232946 4.793050 0.000000 5 N 5.465246 3.901404 5.602830 2.833715 0.000000 6 N 5.932168 5.201299 6.241980 3.090313 1.352037 7 N 7.649829 5.378906 5.653005 4.465202 2.188366 8 N 2.552095 5.244561 7.431871 2.784452 4.357083 9 N 9.344778 12.672379 13.210559 9.039192 10.129930 10 C 7.215410 5.880053 6.218425 4.049753 2.082439 11 C 6.631161 4.071560 5.225756 3.778700 1.345561 12 C 4.112022 3.001382 5.819802 2.422203 1.446413 13 C 4.042808 2.872117 4.880184 1.404411 2.497362 14 C 2.845142 2.993077 5.875739 2.436860 3.846911 15 C 3.701599 3.809246 5.599696 2.949536 5.052505 16 C 1.736779 4.211315 7.169748 2.945723 4.263206 17 C 1.719411 6.317042 9.540367 5.003187 5.931308 18 C 2.541085 6.331342 8.806089 4.104948 5.332726 19 C 8.190892 11.560380 12.310109 8.009549 9.135690 20 C 3.986166 7.617637 9.514750 4.782752 6.031322 21 C 4.702628 8.695780 10.862741 6.098540 7.015236 22 C 6.074934 9.921740 11.666172 6.984928 7.919276 23 C 6.761099 10.196334 11.260763 6.791569 7.965955 24 C 6.291551 9.298307 9.966187 5.639224 7.112370 25 C 4.977210 7.980645 9.021996 4.504044 6.096116 26 C 5.266817 2.371879 3.619182 2.355670 3.026426 27 C 6.425766 3.620458 2.345400 2.647561 3.662683 28 C 7.587087 4.073153 1.343353 4.030716 4.681036 29 C 7.825943 3.614677 2.347564 4.941175 5.159388 30 C 6.909579 2.344417 3.603893 4.791503 4.726971 31 C 5.596065 1.358424 4.058273 3.678794 3.697558 32 H 7.992298 6.954090 6.883977 4.778984 3.124256 33 H 6.832356 3.481901 4.982682 4.259319 2.135149 34 H 4.152558 4.778167 5.741803 0.975147 3.181397 35 H 2.840392 2.272338 6.215565 3.353164 4.125905 36 H 2.455737 7.228318 10.618625 6.066312 6.858921 37 H 4.426717 8.696552 11.380548 6.595583 7.263747 38 H 6.773529 10.779321 12.710995 8.004508 8.764696 39 H 7.115396 9.744764 9.815221 5.826320 7.440441 40 H 4.916545 7.368521 8.018310 3.656559 5.603370 41 H 6.572209 4.508162 2.587092 2.252228 3.767845 42 H 8.857845 4.504469 2.586076 5.983496 6.127155 43 H 7.341172 2.553452 4.504704 5.757969 5.456464 44 H 4.192099 2.293613 6.120133 3.357229 2.075656 45 H 3.519915 3.815265 6.768397 2.735865 2.038677 46 H 4.202069 4.644703 5.474510 2.605863 5.162409 47 H 3.441655 4.395129 6.574601 3.930901 5.958361 48 H 4.593684 3.481191 4.884394 3.352529 5.268179 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405727 6.397984 0.000000 9 N 9.120861 11.183487 7.630402 0.000000 10 C 1.317228 1.358431 5.693010 9.864806 0.000000 11 C 2.201806 1.316915 5.647968 11.285008 2.085397 12 C 2.432742 3.601248 3.367174 10.032826 3.470694 13 C 3.305910 4.409351 2.975193 10.018121 4.293870 14 C 4.603981 5.896056 2.478616 10.050285 5.722233 15 C 5.734263 6.926672 3.180223 10.370873 6.775097 16 C 4.694256 6.421750 1.299494 8.886875 5.964196 17 C 6.013421 8.036895 2.302589 7.750882 7.326231 18 C 5.212025 7.342971 1.381418 6.859047 6.510112 19 C 8.191103 10.315314 6.490324 1.156906 9.021659 20 C 5.585331 7.821812 2.466975 5.385415 6.794223 21 C 6.483478 8.736089 3.729494 4.826090 7.647365 22 C 7.202647 9.446423 4.874350 3.504855 8.253451 23 C 7.133308 9.328603 5.087712 2.591600 8.087137 24 C 6.322643 8.473328 4.253271 3.507912 7.278840 25 C 5.496825 7.680977 2.874708 4.829508 6.591573 26 C 4.055367 4.388749 4.436088 11.362527 4.686244 27 C 4.435935 4.483453 5.202349 11.549738 4.812331 28 C 5.526305 5.073465 6.548386 12.868125 5.673299 29 C 6.217073 5.551865 7.214571 13.945300 6.355030 30 C 5.952566 5.471648 6.687908 13.800492 6.259778 31 C 4.938847 4.910888 5.360951 12.572972 5.474853 32 H 2.097375 2.149941 6.306030 9.547346 1.080732 33 H 3.230636 2.143582 6.153139 12.238655 3.144724 34 H 3.183362 4.948406 1.961196 8.168736 4.305823 35 H 5.087970 6.147965 3.317771 10.941565 6.150213 36 H 6.884293 8.930870 3.344343 7.699998 8.181719 37 H 6.847230 9.059633 4.065127 5.629828 8.038679 38 H 8.028141 10.253039 5.831574 3.483624 9.046559 39 H 6.587801 8.618249 4.893807 3.489406 7.420523 40 H 5.097064 7.171634 2.528027 5.643667 6.169015 41 H 4.220480 4.524267 4.955773 10.755272 4.599032 42 H 7.165186 6.279528 8.287539 14.949219 7.182993 43 H 6.744910 6.151170 7.440582 14.702853 7.030097 44 H 3.259606 3.965361 4.086847 10.966424 4.120351 45 H 2.507165 4.178443 2.754710 9.210402 3.736045 46 H 5.621555 6.933389 3.006162 9.654372 6.640434 47 H 6.627312 7.918412 3.469833 10.538798 7.732027 48 H 6.095225 6.952791 4.188061 11.338065 6.996796 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380473 1.552109 0.000000 14 C 4.801640 2.546743 1.563646 0.000000 15 C 5.891879 3.919460 2.561060 1.535051 0.000000 16 C 5.455922 2.975753 2.527326 1.506669 2.481831 17 C 7.229063 4.805546 4.827556 3.916472 4.667634 18 C 6.667978 4.391133 4.281427 3.673977 4.351637 19 C 10.330383 8.961140 8.939225 8.924431 9.274632 20 C 7.366210 5.365346 5.294162 4.938758 5.488083 21 C 8.345226 6.398614 6.530846 6.145097 6.774877 22 C 9.214916 7.475301 7.596905 7.342415 7.890611 23 C 9.213295 7.668110 7.634489 7.542101 7.939763 24 C 8.334114 6.830253 6.609473 6.601387 6.880625 25 C 7.367783 5.636494 5.356511 5.241274 5.570739 26 C 3.313411 2.514659 1.525440 2.537088 3.000437 27 C 3.711246 3.579588 2.535115 3.621903 3.666172 28 C 4.379433 4.715227 3.805638 4.765441 4.658592 29 C 4.705259 5.072306 4.346935 5.118572 5.099409 30 C 4.392313 4.384548 3.843941 4.416957 4.642279 31 C 3.702393 3.103890 2.557425 3.121709 3.620382 32 H 3.128339 4.456548 5.220771 6.623057 7.623284 33 H 1.080486 2.867041 3.580518 4.883177 5.917500 34 H 4.326775 2.644615 1.931328 2.507986 3.107133 35 H 4.933363 2.744573 2.164613 1.092171 2.154604 36 H 8.153325 5.766532 5.886879 4.952379 5.664532 37 H 8.588776 6.547070 6.816581 6.306918 7.048962 38 H 10.049058 8.333790 8.556355 8.272501 8.869300 39 H 8.580936 7.288466 6.952817 7.078233 7.223027 40 H 6.822577 5.152485 4.643005 4.617547 4.797703 41 H 3.979914 3.821845 2.729824 3.865829 3.819172 42 H 5.535992 6.119008 5.429691 6.169035 6.063386 43 H 5.047570 5.061102 4.689136 5.087622 5.353316 44 H 2.737444 1.090178 2.183710 2.824591 4.234393 45 H 3.301976 1.089541 2.177439 2.730616 4.176339 46 H 6.050596 4.215427 2.777055 2.167137 1.091028 47 H 6.849796 4.714550 3.512396 2.173208 1.092111 48 H 5.885022 4.246417 2.832500 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607855 5.702157 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718353 3.028918 2.501466 3.717648 1.398531 22 C 5.973396 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198296 4.267480 1.434696 2.793823 24 C 5.540144 4.932872 3.762616 2.453798 2.418188 25 C 4.158402 3.753233 2.486498 3.719713 1.397671 26 C 3.869847 6.254719 5.768851 10.311362 6.779073 27 C 4.880527 7.249791 6.575017 10.562570 7.396984 28 C 6.130256 8.536180 7.923462 11.900624 8.774646 29 C 6.575742 8.987579 8.560701 12.938522 9.562228 30 C 5.867744 8.211919 7.964559 12.743792 9.100187 31 C 4.528026 6.853846 6.612102 11.496458 7.769603 32 H 6.742739 7.914494 7.011058 8.797959 7.081332 33 H 5.746398 7.658126 7.228182 11.255195 8.074425 34 H 2.474107 4.225378 3.211212 7.113448 3.810171 35 H 2.119766 4.262940 4.330781 9.802259 5.703116 36 H 3.490691 1.079139 2.203809 6.596908 2.931262 37 H 4.821515 2.743969 2.723856 4.582881 2.157279 38 H 6.860840 5.069334 4.645773 2.670527 3.401931 39 H 6.182210 5.870265 4.631732 2.672864 3.401050 40 H 3.778537 4.019630 2.684246 4.593210 2.146479 41 H 4.904317 7.156598 6.307577 9.811058 6.943502 42 H 7.639394 10.053124 9.636628 13.957810 10.632565 43 H 6.506238 8.763140 8.656881 13.628115 9.867355 44 H 3.400105 5.170512 5.022265 9.879269 6.135984 45 H 2.558897 3.944010 3.543078 8.124827 4.482527 46 H 2.770013 4.799526 4.202652 8.595195 5.103901 47 H 2.686097 4.466761 4.388920 9.434123 5.580494 48 H 3.436650 5.700032 5.408256 10.257287 6.537459 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042208 9.084505 9.045268 7.945141 6.735438 27 C 8.719943 9.630806 9.394159 8.181347 7.095158 28 C 10.100132 11.012928 10.754765 9.521475 8.457535 29 C 10.849767 11.861612 11.730225 10.552581 9.408136 30 C 10.321288 11.431544 11.461740 10.378801 9.147406 31 C 8.966280 10.098757 10.187333 9.154906 7.893475 32 H 7.840300 8.276735 8.007342 7.256734 6.763097 33 H 9.082943 10.036291 10.088814 9.190075 8.144338 34 H 5.130300 6.017341 5.859930 4.746401 3.564653 35 H 6.797624 8.066600 8.396715 7.543972 6.170916 36 H 2.929300 4.245968 5.259992 5.268307 4.272723 37 H 1.084137 2.132383 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285360 9.081957 8.713647 7.448250 6.462953 42 H 11.926884 12.928200 12.768824 11.570958 10.447643 43 H 11.040695 12.203104 12.317354 11.281454 10.017601 44 H 7.090767 8.244618 8.557815 7.786990 6.556608 45 H 5.413441 6.511712 6.812623 6.099592 4.913791 46 H 6.457852 7.445130 7.323701 6.167836 4.937701 47 H 6.776718 7.932033 8.084732 7.119882 5.808046 48 H 7.837839 8.941706 8.944292 7.835655 6.553137 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660996 5.655566 6.493323 7.263107 7.268270 33 H 3.139843 3.619009 4.026022 4.049311 3.616187 34 H 3.201536 3.615000 4.998082 5.879699 5.637723 35 H 2.758641 4.033987 4.985822 5.040576 4.088543 36 H 7.308536 8.324966 9.605881 10.026610 9.206695 37 H 8.337315 9.155022 10.520329 11.155535 10.503062 38 H 10.059593 10.651298 12.034972 12.853469 12.377016 39 H 8.172515 8.225598 9.514268 10.638438 10.605551 40 H 5.921300 6.165123 7.505884 8.506491 8.338075 41 H 2.144597 1.081320 2.145035 3.400513 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726114 3.969143 4.899068 4.952528 4.021211 45 H 3.460110 4.490123 5.708641 6.124916 5.416831 46 H 3.319193 3.651089 4.734064 5.440761 5.224082 47 H 4.011038 4.727882 5.640795 5.965557 5.414585 48 H 2.674016 3.196308 3.933210 4.245554 3.861638 31 32 33 34 35 31 C 0.000000 32 H 6.516417 0.000000 33 H 3.128575 4.158445 0.000000 34 H 4.437025 4.934826 4.911468 0.000000 35 H 2.822066 7.124882 4.814860 3.506073 0.000000 36 H 7.851688 8.718839 8.589451 5.264574 5.207350 37 H 9.126944 8.298072 9.263309 5.657359 6.806066 38 H 11.029203 9.025761 10.875314 7.038968 8.934049 39 H 9.456456 7.310520 9.459323 5.028691 8.083655 40 H 7.142001 6.411244 7.557585 2.781511 5.630637 41 H 3.363022 5.301015 4.159785 3.175946 4.518455 42 H 3.383933 8.049236 4.813655 6.931871 6.047478 43 H 2.131760 8.058630 4.140122 6.556103 4.556144 44 H 2.785532 5.155753 2.705638 3.635896 2.578565 45 H 4.092604 4.583710 3.796963 2.550772 3.021582 46 H 4.245156 7.382235 6.227216 2.679927 3.059485 47 H 4.435594 8.574521 6.848991 3.916097 2.519367 48 H 3.077747 7.890660 5.746803 3.777912 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318198 0.000000 38 H 4.710392 2.458441 0.000000 39 H 6.280036 4.949500 4.293819 0.000000 40 H 4.740681 4.289743 4.949693 2.472885 0.000000 41 H 8.232529 8.831852 10.124657 7.389807 5.487319 42 H 11.088055 12.237953 13.925131 11.616229 9.525910 43 H 9.708416 11.138193 13.116492 11.561470 9.251054 44 H 6.066375 7.098795 9.049600 8.302079 6.116726 45 H 4.852549 5.510616 7.327845 6.672100 4.604456 46 H 5.807930 6.890397 8.470678 6.393437 4.055719 47 H 5.354461 6.961433 8.862514 7.537821 5.147935 48 H 6.693409 8.112302 9.930220 8.103217 5.716292 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458659 5.951097 4.496239 0.000000 45 H 4.572988 7.182439 6.060074 1.771718 0.000000 46 H 3.492018 6.395884 6.057925 4.764048 4.401448 47 H 4.896169 6.880264 5.993624 4.925806 4.822360 48 H 3.557675 5.141861 4.557513 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308877 0.0724181 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5219975387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2791 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000119 -0.000000582 -0.000000580 2 9 0.000000119 -0.000000104 -0.000000056 3 9 0.000000637 0.000000882 0.000000460 4 8 -0.000000072 0.000000231 0.000000130 5 7 0.000000275 -0.000000606 -0.000000182 6 7 -0.000000853 0.000000701 0.000001058 7 7 -0.000000550 0.000000221 0.000000540 8 7 0.000000185 -0.000000317 -0.000000143 9 7 -0.000000363 -0.000000210 0.000000128 10 6 -0.000000444 0.000000103 0.000000443 11 6 -0.000000421 0.000001310 0.000001093 12 6 -0.000000328 -0.000000184 0.000000128 13 6 0.000000324 -0.000000010 -0.000000174 14 6 0.000000118 -0.000000270 -0.000000271 15 6 0.000000704 -0.000000033 -0.000000415 16 6 -0.000000101 -0.000000171 -0.000000484 17 6 -0.000000252 -0.000000649 -0.000000395 18 6 -0.000000178 -0.000000360 -0.000000388 19 6 -0.000000333 -0.000000158 0.000000015 20 6 -0.000000132 -0.000000395 -0.000000154 21 6 -0.000000395 -0.000000427 -0.000000364 22 6 -0.000000317 -0.000000530 -0.000000178 23 6 -0.000000352 -0.000000227 -0.000000094 24 6 -0.000000002 -0.000000144 0.000000088 25 6 -0.000000252 -0.000000099 -0.000000079 26 6 0.000000129 0.000000285 0.000000049 27 6 0.000000355 0.000000552 0.000000179 28 6 0.000000692 0.000000544 0.000000140 29 6 0.000000501 0.000000554 0.000000294 30 6 0.000000347 0.000000288 0.000000013 31 6 0.000000250 0.000000067 0.000000072 32 1 -0.000000600 0.000000430 0.000000864 33 1 -0.000000317 0.000000182 0.000000515 34 1 0.000000044 0.000000090 0.000000129 35 1 0.000000199 -0.000000214 -0.000000400 36 1 -0.000000281 -0.000000802 -0.000000594 37 1 -0.000000533 -0.000000647 -0.000000441 38 1 -0.000000566 -0.000000612 -0.000000260 39 1 -0.000000024 0.000000092 0.000000106 40 1 0.000000076 0.000000030 -0.000000139 41 1 0.000000447 0.000000530 0.000000232 42 1 0.000000643 0.000000646 0.000000215 43 1 0.000000369 0.000000204 -0.000000029 44 1 -0.000000238 -0.000000049 0.000000018 45 1 -0.000000261 -0.000000131 0.000000126 46 1 0.000000508 0.000000069 -0.000000336 47 1 0.000000507 -0.000000199 -0.000000573 48 1 0.000000617 0.000000120 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001310 RMS 0.000000405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000096 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= -3.87D-11 DEPred=-2.58D-11 R= 1.50D+00 Trust test= 1.50D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.86025218D-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: 0.60831 0.39169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 0.00000 -0.00000 2.63154 R45 2.61534 0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 -0.00000 0.00000 2.10699 A5 2.26603 0.00000 -0.00000 0.00000 0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90275 -0.00000 -0.00000 -0.00000 -0.00000 1.90275 A17 1.85277 -0.00000 0.00000 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A36 1.89728 -0.00000 -0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 -0.00000 0.00000 -0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 -0.00000 0.00000 2.13722 A41 2.16270 0.00000 -0.00000 0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 -0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 0.00000 -0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 -0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 -0.00000 -0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 -0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 0.00000 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2.07026 A73 2.07425 0.00000 0.00000 -0.00000 0.00000 2.07425 A74 2.13868 -0.00000 -0.00000 0.00000 -0.00000 2.13868 A75 2.06294 0.00000 0.00000 -0.00000 0.00000 2.06294 A76 2.09652 -0.00000 -0.00000 0.00000 0.00000 2.09652 A77 2.12373 -0.00000 -0.00000 -0.00000 -0.00000 2.12373 A78 2.07881 -0.00000 0.00000 0.00000 0.00000 2.07881 A79 2.12401 -0.00000 -0.00000 -0.00000 -0.00000 2.12401 A80 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A81 2.07909 -0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05299 0.00000 -0.00000 0.00000 -0.00000 2.05299 A83 2.15110 0.00000 -0.00000 -0.00000 -0.00000 2.15110 A84 3.14007 -0.00000 -0.00000 -0.00000 -0.00000 3.14007 A85 3.14369 0.00000 0.00000 -0.00000 0.00000 3.14369 D1 -0.00060 0.00000 0.00000 -0.00000 -0.00000 -0.00060 D2 3.11414 0.00000 0.00000 -0.00000 0.00000 3.11414 D3 0.00716 -0.00000 -0.00000 0.00000 0.00000 0.00716 D4 -3.11223 0.00000 0.00000 0.00000 0.00000 -3.11223 D5 1.22001 -0.00000 0.00000 -0.00000 -0.00000 1.22001 D6 -0.89179 0.00000 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0.00000 0.00000 -0.00042 D98 -3.13546 0.00000 -0.00000 0.00000 -0.00000 -3.13546 D99 3.13864 -0.00000 -0.00000 0.00000 -0.00000 3.13864 D100 0.00360 0.00000 -0.00000 -0.00000 -0.00000 0.00360 D101 -3.12467 0.00000 -0.00000 0.00000 0.00000 -3.12467 D102 0.01280 0.00000 0.00000 0.00000 0.00000 0.01280 D103 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 D104 3.13660 0.00000 -0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D109 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 -0.00000 0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 -0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 -0.00000 -0.00000 0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13850 D122 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 -0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 0.00000 0.00000 3.14105 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=-2.251830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972964 7.928169 6.664824 2 9 0 -2.016159 10.804531 2.820276 3 9 0 2.344716 9.414220 -0.075985 4 8 0 1.087812 8.427458 4.442845 5 7 0 1.127880 11.183898 5.098883 6 7 0 2.113234 10.903718 5.981255 7 7 0 2.743759 12.571413 4.596204 8 7 0 -0.486061 7.382810 6.488525 9 7 0 3.760068 4.253389 12.002158 10 6 0 3.054953 11.758963 5.639476 11 6 0 1.526752 12.177203 4.283542 12 6 0 -0.105708 10.428689 5.104398 13 6 0 -0.056834 9.192874 4.166628 14 6 0 -1.345900 8.330531 4.365782 15 6 0 -1.351045 7.105483 3.440787 16 6 0 -1.469463 7.876118 5.796967 17 6 0 -2.189811 7.236929 8.030559 18 6 0 -0.870091 7.019968 7.764919 19 6 0 2.981422 4.724962 11.288183 20 6 0 0.124257 6.439276 8.684708 21 6 0 -0.111606 6.383499 10.062078 22 6 0 0.818865 5.820910 10.917625 23 6 0 2.013455 5.308028 10.404200 24 6 0 2.264032 5.367407 9.031252 25 6 0 1.324915 5.929178 8.183008 26 6 0 0.055925 9.654897 2.717218 27 6 0 1.166431 9.314371 1.949496 28 6 0 1.262902 9.758376 0.642229 29 6 0 0.289377 10.541641 0.048763 30 6 0 -0.823598 10.889387 0.803624 31 6 0 -0.916905 10.443671 2.108422 32 1 0 3.998591 11.804214 6.164340 33 1 0 0.904363 12.576043 3.495501 34 1 0 0.953494 8.014715 5.316064 35 1 0 -2.208358 8.957946 4.130507 36 1 0 -2.739677 7.013014 8.931697 37 1 0 -1.023549 6.799212 10.475474 38 1 0 0.630509 5.783477 11.984219 39 1 0 3.191781 4.971296 8.635021 40 1 0 1.514504 5.971151 7.117722 41 1 0 1.950151 8.707139 2.381126 42 1 0 0.405455 10.868388 -0.977348 43 1 0 -1.620073 11.500008 0.395499 44 1 0 -0.926483 11.086850 4.818666 45 1 0 -0.258435 10.105044 6.133488 46 1 0 -0.459467 6.501170 3.614676 47 1 0 -2.233455 6.489538 3.626984 48 1 0 -1.363322 7.411841 2.393477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895864 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655790 4.232947 4.793050 0.000000 5 N 5.465242 3.901403 5.602830 2.833717 0.000000 6 N 5.932165 5.201299 6.241982 3.090317 1.352037 7 N 7.649825 5.378903 5.653004 4.465203 2.188366 8 N 2.552095 5.244561 7.431871 2.784452 4.357083 9 N 9.344778 12.672380 13.210562 9.039194 10.129935 10 C 7.215408 5.880051 6.218420 4.049752 2.082438 11 C 6.631157 4.071559 5.225765 3.778707 1.345561 12 C 4.112018 3.001382 5.819802 2.422203 1.446413 13 C 4.042806 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993078 5.875740 2.436859 3.846911 15 C 3.701601 3.809248 5.599697 2.949535 5.052506 16 C 1.736779 4.211315 7.169748 2.945722 4.263205 17 C 1.719411 6.317040 9.540367 5.003186 5.931304 18 C 2.541085 6.331341 8.806089 4.104947 5.332725 19 C 8.190891 11.560381 12.310111 8.009550 9.135694 20 C 3.986165 7.617637 9.514751 4.782752 6.031322 21 C 4.702628 8.695777 10.862740 6.098537 7.015231 22 C 6.074934 9.921738 11.666171 6.984927 7.919273 23 C 6.761098 10.196335 11.260765 6.791570 7.965958 24 C 6.291551 9.298310 9.966191 5.639228 7.112379 25 C 4.977210 7.980648 9.022000 4.504048 6.096124 26 C 5.266816 2.371879 3.619182 2.355670 3.026427 27 C 6.425766 3.620458 2.345400 2.647562 3.662684 28 C 7.587086 4.073153 1.343353 4.030717 4.681037 29 C 7.825942 3.614677 2.347564 4.941176 5.159389 30 C 6.909577 2.344417 3.603893 4.791504 4.726971 31 C 5.596063 1.358424 4.058273 3.678794 3.697558 32 H 7.992296 6.954088 6.883969 4.778982 3.124255 33 H 6.832350 3.481900 4.982696 4.259328 2.135149 34 H 4.152556 4.778167 5.741804 0.975147 3.181399 35 H 2.840392 2.272338 6.215565 3.353163 4.125905 36 H 2.455738 7.228316 10.618625 6.066310 6.858917 37 H 4.426717 8.696546 11.380543 6.595578 7.263735 38 H 6.773529 10.779318 12.710992 8.004504 8.764689 39 H 7.115396 9.744769 9.815229 5.826327 7.440455 40 H 4.916544 7.368526 8.018317 3.656567 5.603384 41 H 6.572208 4.508162 2.587092 2.252228 3.767846 42 H 8.857844 4.504469 2.586076 5.983497 6.127155 43 H 7.341171 2.553452 4.504704 5.757969 5.456463 44 H 4.192094 2.293613 6.120134 3.357229 2.075656 45 H 3.519911 3.815265 6.768397 2.735864 2.038677 46 H 4.202071 4.644704 5.474512 2.605863 5.162411 47 H 3.441658 4.395130 6.574603 3.930900 5.958362 48 H 4.593686 3.481193 4.884394 3.352527 5.268180 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405729 6.397984 0.000000 9 N 9.120867 11.183495 7.630402 0.000000 10 C 1.317228 1.358431 5.693011 9.864814 0.000000 11 C 2.201806 1.316914 5.647970 11.285015 2.085397 12 C 2.432742 3.601248 3.367173 10.032829 3.470694 13 C 3.305912 4.409351 2.975193 10.018123 4.293869 14 C 4.603982 5.896056 2.478616 10.050285 5.722233 15 C 5.734265 6.926672 3.180222 10.370872 6.775096 16 C 4.694256 6.421749 1.299494 8.886875 5.964195 17 C 6.013418 8.036892 2.302590 7.750882 7.326228 18 C 5.212025 7.342970 1.381418 6.859047 6.510111 19 C 8.191109 10.315321 6.490324 1.156906 9.021666 20 C 5.585332 7.821813 2.466975 5.385415 6.794224 21 C 6.483472 8.736084 3.729494 4.826090 7.647360 22 C 7.202644 9.446420 4.874350 3.504855 8.253448 23 C 7.133313 9.328608 5.087712 2.591600 8.087143 24 C 6.322655 8.473340 4.253272 3.507912 7.278852 25 C 5.496837 7.680987 2.874709 4.829508 6.591584 26 C 4.055369 4.388748 4.436088 11.362530 4.686241 27 C 4.435937 4.483452 5.202349 11.549740 4.812327 28 C 5.526307 5.073463 6.548386 12.868128 5.673295 29 C 6.217074 5.551863 7.214571 13.945302 6.355026 30 C 5.952566 5.471645 6.687908 13.800494 6.259775 31 C 4.938848 4.910886 5.360951 12.572974 5.474851 32 H 2.097375 2.149941 6.306030 9.547355 1.080732 33 H 3.230636 2.143582 6.153141 12.238662 3.144724 34 H 3.183366 4.948408 1.961195 8.168738 4.305824 35 H 5.087971 6.147964 3.317771 10.941565 6.150213 36 H 6.884290 8.930866 3.344343 7.699996 8.181717 37 H 6.847218 9.059621 4.065126 5.629828 8.038668 38 H 8.028134 10.253032 5.831574 3.483623 9.046553 39 H 6.587820 8.618268 4.893809 3.489406 7.420541 40 H 5.097083 7.171651 2.528028 5.643667 6.169032 41 H 4.220483 4.524267 4.955774 10.755275 4.599028 42 H 7.165187 6.279525 8.287539 14.949221 7.182988 43 H 6.744910 6.151167 7.440582 14.702855 7.030094 44 H 3.259606 3.965361 4.086845 10.966426 4.120351 45 H 2.507164 4.178443 2.754709 9.210403 3.736046 46 H 5.621558 6.933390 3.006161 9.654370 6.640433 47 H 6.627314 7.918412 3.469833 10.538796 7.732026 48 H 6.095227 6.952790 4.188060 11.338064 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380478 1.552109 0.000000 14 C 4.801643 2.546743 1.563646 0.000000 15 C 5.891883 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975752 2.527326 1.506669 2.481831 17 C 7.229059 4.805543 4.827555 3.916472 4.667635 18 C 6.667977 4.391131 4.281426 3.673977 4.351637 19 C 10.330389 8.961142 8.939227 8.924431 9.274630 20 C 7.366211 5.365345 5.294162 4.938758 5.488083 21 C 8.345220 6.398608 6.530844 6.145096 6.774877 22 C 9.214912 7.475297 7.596904 7.342414 7.890610 23 C 9.213300 7.668111 7.634490 7.542101 7.939762 24 C 8.334125 6.830258 6.609477 6.601388 6.880623 25 C 7.367794 5.636499 5.356515 5.241275 5.570737 26 C 3.313417 2.514659 1.525440 2.537088 3.000437 27 C 3.711254 3.579588 2.535115 3.621903 3.666172 28 C 4.379441 4.715227 3.805638 4.765442 4.658593 29 C 4.705265 5.072307 4.346935 5.118572 5.099411 30 C 4.392316 4.384549 3.843941 4.416958 4.642280 31 C 3.702397 3.103891 2.557425 3.121709 3.620383 32 H 3.128339 4.456548 5.220768 6.623056 7.623281 33 H 1.080486 2.867041 3.580523 4.883180 5.917507 34 H 4.326781 2.644614 1.931328 2.507985 3.107132 35 H 4.933363 2.744573 2.164613 1.092171 2.154604 36 H 8.153319 5.766529 5.886878 4.952379 5.664534 37 H 8.588762 6.547060 6.816575 6.306916 7.048963 38 H 10.049050 8.333784 8.556352 8.272500 8.869300 39 H 8.580954 7.288475 6.952823 7.078234 7.223024 40 H 6.822595 5.152495 4.643012 4.617549 4.797700 41 H 3.979924 3.821845 2.729824 3.865830 3.819172 42 H 5.535998 6.119008 5.429691 6.169035 6.063387 43 H 5.047572 5.061102 4.689136 5.087622 5.353317 44 H 2.737442 1.090178 2.183710 2.824590 4.234393 45 H 3.301975 1.089541 2.177439 2.730616 4.176338 46 H 6.050603 4.215427 2.777055 2.167137 1.091028 47 H 6.849800 4.714549 3.512396 2.173208 1.092111 48 H 5.885027 4.246417 2.832499 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718353 3.028918 2.501466 3.717648 1.398531 22 C 5.973396 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198295 4.267479 1.434696 2.793822 24 C 5.540145 4.932871 3.762616 2.453797 2.418188 25 C 4.158403 3.753232 2.486498 3.719712 1.397671 26 C 3.869847 6.254718 5.768851 10.311364 6.779073 27 C 4.880527 7.249790 6.575017 10.562572 7.396985 28 C 6.130256 8.536179 7.923462 11.900626 8.774646 29 C 6.575742 8.987579 8.560701 12.938524 9.562228 30 C 5.867744 8.211918 7.964559 12.743794 9.100188 31 C 4.528025 6.853845 6.612102 11.496460 7.769603 32 H 6.742738 7.914493 7.011058 8.797966 7.081334 33 H 5.746398 7.658121 7.228180 11.255200 8.074426 34 H 2.474105 4.225376 3.211211 7.113449 3.810171 35 H 2.119766 4.262940 4.330781 9.802259 5.703117 36 H 3.490691 1.079139 2.203808 6.596907 2.931262 37 H 4.821514 2.743970 2.723856 4.582881 2.157279 38 H 6.860839 5.069334 4.645773 2.670527 3.401931 39 H 6.182211 5.870264 4.631731 2.672864 3.401049 40 H 3.778538 4.019629 2.684245 4.593210 2.146479 41 H 4.904317 7.156598 6.307578 9.811060 6.943503 42 H 7.639394 10.053124 9.636627 13.957812 10.632565 43 H 6.506237 8.763139 8.656881 13.628117 9.867355 44 H 3.400103 5.170508 5.022262 9.879270 6.135982 45 H 2.558895 3.944005 3.543075 8.124828 4.482525 46 H 2.770013 4.799527 4.202652 8.595193 5.103900 47 H 2.686097 4.466764 4.388921 9.434121 5.580494 48 H 3.436650 5.700033 5.408256 10.257285 6.537459 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419209 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042206 9.084503 9.045269 7.945145 6.735442 27 C 8.719941 9.630805 9.394161 8.181352 7.095162 28 C 10.100130 11.012927 10.754767 9.521480 8.457539 29 C 10.849765 11.861610 11.730227 10.552585 9.408140 30 C 10.321286 11.431542 11.461741 10.378805 9.147409 31 C 8.966278 10.098755 10.187334 9.154910 7.893478 32 H 7.840296 8.276733 8.007348 7.256747 6.763107 33 H 9.082936 10.036287 10.088819 9.190086 8.144348 34 H 5.130297 6.017340 5.859931 4.746405 3.564657 35 H 6.797623 8.066600 8.396715 7.543973 6.170917 36 H 2.929301 4.245968 5.259991 5.268305 4.272721 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285358 9.081956 8.713649 7.448255 6.462958 42 H 11.926882 12.928198 12.768826 11.570962 10.447647 43 H 11.040692 12.203102 12.317355 11.281458 10.017605 44 H 7.090761 8.244613 8.557815 7.786995 6.556612 45 H 5.413434 6.511708 6.812623 6.099597 4.913796 46 H 6.457852 7.445129 7.323699 6.167833 4.937698 47 H 6.776719 7.932034 8.084731 7.119879 5.808043 48 H 7.837839 8.941705 8.944291 7.835653 6.553135 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660992 5.655560 6.493316 7.263101 7.268266 33 H 3.139852 3.619022 4.026036 4.049322 3.616194 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758641 4.033986 4.985822 5.040575 4.088542 36 H 7.308535 8.324966 9.605881 10.026610 9.206694 37 H 8.337310 9.155017 10.520324 11.155530 10.503057 38 H 10.059590 10.651295 12.034970 12.853466 12.377013 39 H 8.172521 8.225605 9.514275 10.638445 10.605557 40 H 5.921307 6.165130 7.505890 8.506497 8.338081 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726114 3.969144 4.899069 4.952529 4.021212 45 H 3.460110 4.490122 5.708641 6.124916 5.416831 46 H 3.319194 3.651091 4.734067 5.440763 5.224084 47 H 4.011039 4.727883 5.640796 5.965558 5.414586 48 H 2.674017 3.196308 3.933211 4.245556 3.861640 31 32 33 34 35 31 C 0.000000 32 H 6.516414 0.000000 33 H 3.128581 4.158445 0.000000 34 H 4.437025 4.934825 4.911475 0.000000 35 H 2.822066 7.124881 4.814861 3.506072 0.000000 36 H 7.851687 8.718838 8.589445 5.264572 5.207350 37 H 9.126939 8.298061 9.263296 5.657354 6.806064 38 H 11.029200 9.025755 10.875306 7.038965 8.934048 39 H 9.456462 7.310539 9.459341 5.028697 8.083657 40 H 7.142007 6.411260 7.557603 2.781520 5.630639 41 H 3.363022 5.301008 4.159799 3.175947 4.518454 42 H 3.383933 8.049230 4.813666 6.931871 6.047478 43 H 2.131760 8.058626 4.140126 6.556103 4.556144 44 H 2.785533 5.155754 2.705635 3.635895 2.578564 45 H 4.092604 4.583711 3.796961 2.550771 3.021583 46 H 4.245157 7.382232 6.227224 2.679926 3.059485 47 H 4.435595 8.574518 6.848996 3.916096 2.519366 48 H 3.077748 7.890656 5.746811 3.777911 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318201 0.000000 38 H 4.710393 2.458442 0.000000 39 H 6.280033 4.949500 4.293819 0.000000 40 H 4.740679 4.289743 4.949693 2.472886 0.000000 41 H 8.232529 8.831848 10.124655 7.389815 5.487327 42 H 11.088054 12.237949 13.925128 11.616236 9.525916 43 H 9.708415 11.138188 13.116489 11.561476 9.251060 44 H 6.066369 7.098784 9.049593 8.302087 6.116735 45 H 4.852544 5.510605 7.327838 6.672108 4.604465 46 H 5.807931 6.890397 8.470678 6.393433 4.055714 47 H 5.354463 6.961436 8.862516 7.537816 5.147929 48 H 6.693411 8.112302 9.930220 8.103214 5.716289 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458660 5.951098 4.496240 0.000000 45 H 4.572987 7.182440 6.060075 1.771718 0.000000 46 H 3.492020 6.395886 6.057927 4.764048 4.401447 47 H 4.896169 6.880265 5.993625 4.925806 4.822360 48 H 3.557675 5.141862 4.557515 4.424710 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308878 0.0724181 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5218650338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3248 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000118 -0.000000613 -0.000000601 2 9 0.000000111 -0.000000125 -0.000000058 3 9 0.000000622 0.000000870 0.000000464 4 8 0.000000050 0.000000285 0.000000052 5 7 -0.000000628 0.000000597 0.000000766 6 7 0.000000015 -0.000000571 -0.000000007 7 7 -0.000000985 0.000000624 0.000001073 8 7 0.000000151 -0.000000335 -0.000000153 9 7 -0.000000315 -0.000000212 0.000000155 10 6 -0.000000651 0.000000737 0.000000957 11 6 0.000000426 0.000000056 -0.000000184 12 6 -0.000000552 0.000000052 0.000000352 13 6 0.000000402 0.000000031 -0.000000128 14 6 0.000000122 -0.000000201 -0.000000236 15 6 0.000000670 -0.000000023 -0.000000425 16 6 -0.000000207 -0.000000124 -0.000000475 17 6 -0.000000206 -0.000000665 -0.000000456 18 6 -0.000000191 -0.000000396 -0.000000235 19 6 -0.000000438 -0.000000109 -0.000000064 20 6 -0.000000148 -0.000000381 -0.000000230 21 6 -0.000000410 -0.000000512 -0.000000343 22 6 -0.000000342 -0.000000566 -0.000000196 23 6 -0.000000286 -0.000000249 -0.000000090 24 6 -0.000000018 -0.000000075 0.000000112 25 6 -0.000000176 -0.000000068 -0.000000048 26 6 0.000000179 0.000000310 0.000000091 27 6 0.000000372 0.000000520 0.000000186 28 6 0.000000715 0.000000551 0.000000115 29 6 0.000000484 0.000000546 0.000000283 30 6 0.000000359 0.000000292 0.000000017 31 6 0.000000232 0.000000136 0.000000065 32 1 -0.000000625 0.000000459 0.000000911 33 1 -0.000000308 0.000000128 0.000000513 34 1 0.000000079 0.000000060 0.000000149 35 1 0.000000176 -0.000000228 -0.000000391 36 1 -0.000000289 -0.000000810 -0.000000600 37 1 -0.000000555 -0.000000696 -0.000000425 38 1 -0.000000596 -0.000000644 -0.000000260 39 1 -0.000000001 0.000000143 0.000000104 40 1 0.000000104 0.000000061 -0.000000126 41 1 0.000000450 0.000000520 0.000000249 42 1 0.000000645 0.000000641 0.000000222 43 1 0.000000367 0.000000207 -0.000000014 44 1 -0.000000292 -0.000000080 0.000000014 45 1 -0.000000299 -0.000000145 0.000000130 46 1 0.000000523 0.000000074 -0.000000332 47 1 0.000000525 -0.000000186 -0.000000573 48 1 0.000000620 0.000000113 -0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001073 RMS 0.000000406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000534 RMS 0.000000098 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= 8.00D-11 DEPred=-2.25D-11 R=-3.55D+00 Trust test=-3.55D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.06193911D-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= 2.32132162D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 -0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14562 -0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20805 0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90275 0.00000 0.00000 -0.00000 -0.00000 1.90275 A17 1.85277 0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 0.00000 0.00000 -0.00000 -0.00000 1.92415 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92442 A23 1.86680 0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 -0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 -0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88258 -0.00000 0.00000 -0.00000 -0.00000 1.88258 A30 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 -0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 0.00000 0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 A40 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2.09652 A59 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 -0.00000 0.00000 0.00000 0.00000 2.09133 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 -0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09402 A66 2.10458 0.00000 0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 -0.00000 0.00000 0.00000 0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 -0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A77 2.12373 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.556050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972962 7.928185 6.664833 2 9 0 -2.016154 10.804535 2.820277 3 9 0 2.344713 9.414201 -0.075987 4 8 0 1.087815 8.427460 4.442848 5 7 0 1.127885 11.183906 5.098873 6 7 0 2.113247 10.903728 5.981237 7 7 0 2.743751 12.571432 4.596189 8 7 0 -0.486062 7.382813 6.488530 9 7 0 3.760064 4.253368 12.002152 10 6 0 3.054954 11.758987 5.639463 11 6 0 1.526752 12.177205 4.283523 12 6 0 -0.105702 10.428694 5.104398 13 6 0 -0.056830 9.192877 4.166631 14 6 0 -1.345898 8.330537 4.365788 15 6 0 -1.351047 7.105487 3.440796 16 6 0 -1.469462 7.876127 5.796974 17 6 0 -2.189811 7.236940 8.030567 18 6 0 -0.870093 7.019972 7.764925 19 6 0 2.981418 4.724945 11.288179 20 6 0 0.124254 6.439274 8.684712 21 6 0 -0.111622 6.383464 10.062078 22 6 0 0.818849 5.820870 10.917622 23 6 0 2.013451 5.308016 10.404199 24 6 0 2.264041 5.367428 9.031254 25 6 0 1.324925 5.929204 8.183014 26 6 0 0.055927 9.654895 2.717220 27 6 0 1.166431 9.314363 1.949497 28 6 0 1.262901 9.758363 0.642228 29 6 0 0.289377 10.541628 0.048761 30 6 0 -0.823595 10.889381 0.803622 31 6 0 -0.916901 10.443669 2.108423 32 1 0 3.998592 11.804249 6.164326 33 1 0 0.904359 12.576039 3.495482 34 1 0 0.953497 8.014716 5.316068 35 1 0 -2.208355 8.957954 4.130513 36 1 0 -2.739678 7.013029 8.931705 37 1 0 -1.023575 6.799153 10.475475 38 1 0 0.630482 5.783411 11.984214 39 1 0 3.191800 4.971339 8.635024 40 1 0 1.514524 5.971201 7.117730 41 1 0 1.950150 8.707131 2.381129 42 1 0 0.405454 10.868370 -0.977352 43 1 0 -1.620070 11.500002 0.395497 44 1 0 -0.926480 11.086852 4.818669 45 1 0 -0.258423 10.105052 6.133490 46 1 0 -0.459470 6.501173 3.614685 47 1 0 -2.233458 6.489544 3.626995 48 1 0 -1.363324 7.411842 2.393485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895863 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655792 4.232947 4.793049 0.000000 5 N 5.465244 3.901398 5.602830 2.833719 0.000000 6 N 5.932173 5.201294 6.241974 3.090316 1.352037 7 N 7.649826 5.378893 5.653014 4.465215 2.188366 8 N 2.552095 5.244563 7.431871 2.784455 4.357095 9 N 9.344779 12.672383 13.210558 9.039194 10.129954 10 C 7.215414 5.880044 6.218427 4.049765 2.082439 11 C 6.631156 4.071547 5.225761 3.778708 1.345561 12 C 4.112017 3.001382 5.819804 2.422203 1.446413 13 C 4.042806 2.872118 4.880184 1.404411 2.497363 14 C 2.845142 2.993077 5.875738 2.436861 3.846912 15 C 3.701602 3.809247 5.599693 2.949537 5.052506 16 C 1.736779 4.211315 7.169747 2.945724 4.263210 17 C 1.719411 6.317041 9.540366 5.003188 5.931313 18 C 2.541086 6.331344 8.806089 4.104951 5.332738 19 C 8.190893 11.560385 12.310109 8.009551 9.135713 20 C 3.986166 7.617640 9.514750 4.782755 6.031338 21 C 4.702628 8.695792 10.862749 6.098550 7.015270 22 C 6.074935 9.921752 11.666179 6.984938 7.919311 23 C 6.761100 10.196338 11.260763 6.791571 7.965977 24 C 6.291553 9.298303 9.966179 5.639218 7.112375 25 C 4.977212 7.980639 9.021988 4.504036 6.096117 26 C 5.266816 2.371879 3.619182 2.355670 3.026424 27 C 6.425765 3.620458 2.345400 2.647561 3.662683 28 C 7.587085 4.073153 1.343353 4.030716 4.681035 29 C 7.825940 3.614677 2.347564 4.941175 5.159385 30 C 6.909576 2.344417 3.603893 4.791503 4.726965 31 C 5.596063 1.358424 4.058273 3.678794 3.697553 32 H 7.992305 6.954082 6.883978 4.778997 3.124256 33 H 6.832345 3.481885 4.982693 4.259326 2.135149 34 H 4.152558 4.778167 5.741802 0.975147 3.181407 35 H 2.840392 2.272338 6.215563 3.353164 4.125903 36 H 2.455737 7.228316 10.618624 6.066313 6.858925 37 H 4.426717 8.696571 11.380562 6.595600 7.263792 38 H 6.773528 10.779337 12.711006 8.004520 8.764740 39 H 7.115398 9.744754 9.815207 5.826308 7.440436 40 H 4.916547 7.368507 8.018293 3.656540 5.603353 41 H 6.572208 4.508162 2.587092 2.252227 3.767847 42 H 8.857842 4.504469 2.586076 5.983496 6.127151 43 H 7.341169 2.553452 4.504704 5.757969 5.456457 44 H 4.192086 2.293613 6.120140 3.357229 2.075656 45 H 3.519914 3.815268 6.768397 2.735862 2.038678 46 H 4.202072 4.644703 5.474507 2.605864 5.162412 47 H 3.441659 4.395129 6.574598 3.930902 5.958363 48 H 4.593687 3.481192 4.884390 3.352529 5.268179 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405746 6.398001 0.000000 9 N 9.120894 11.183531 7.630402 0.000000 10 C 1.317228 1.358431 5.693031 9.864852 0.000000 11 C 2.201807 1.316914 5.647979 11.285039 2.085397 12 C 2.432743 3.601248 3.367178 10.032836 3.470694 13 C 3.305911 4.409355 2.975195 10.018124 4.293874 14 C 4.603985 5.896059 2.478615 10.050284 5.722239 15 C 5.734266 6.926677 3.180219 10.370865 6.775104 16 C 4.694265 6.421756 1.299494 8.886875 5.964206 17 C 6.013435 8.036902 2.302589 7.750884 7.326244 18 C 5.212046 7.342987 1.381418 6.859048 6.510134 19 C 8.191136 10.315356 6.490324 1.156906 9.021704 20 C 5.585358 7.821838 2.466975 5.385416 6.794254 21 C 6.483525 8.736135 3.729497 4.826090 7.647417 22 C 7.202694 9.446473 4.874353 3.504855 8.253506 23 C 7.133340 9.328640 5.087712 2.591600 8.087179 24 C 6.322655 8.473346 4.253268 3.507912 7.278861 25 C 5.496832 7.680988 2.874705 4.829508 6.591588 26 C 4.055362 4.388749 4.436090 11.362530 4.686243 27 C 4.435929 4.483460 5.202350 11.549739 4.812333 28 C 5.526298 5.073469 6.548386 12.868126 5.673298 29 C 6.217065 5.551861 7.214572 13.945301 6.355024 30 C 5.952558 5.471638 6.687909 13.800495 6.259769 31 C 4.938841 4.910879 5.360952 12.572975 5.474846 32 H 2.097375 2.149941 6.306054 9.547403 1.080732 33 H 3.230637 2.143582 6.153145 12.238682 3.144724 34 H 3.183373 4.948424 1.961199 8.168738 4.305842 35 H 5.087972 6.147962 3.317771 10.941565 6.150214 36 H 6.884307 8.930876 3.344343 7.700001 8.181732 37 H 6.847288 9.059688 4.065133 5.629828 8.038741 38 H 8.028198 10.253099 5.831577 3.483624 9.046626 39 H 6.587799 8.618256 4.893803 3.489406 7.420531 40 H 5.097049 7.171626 2.528020 5.643667 6.169008 41 H 4.220477 4.524281 4.955774 10.755272 4.599039 42 H 7.165178 6.279523 8.287539 14.949220 7.182986 43 H 6.744902 6.151156 7.440583 14.702856 7.030085 44 H 3.259607 3.965359 4.086846 10.966432 4.120350 45 H 2.507167 4.178442 2.754715 9.210409 3.736045 46 H 5.621560 6.933399 3.006158 9.654361 6.640445 47 H 6.627317 7.918416 3.469828 10.538787 7.732035 48 H 6.095226 6.952794 4.188058 11.338057 6.996801 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380475 1.552108 0.000000 14 C 4.801639 2.546742 1.563646 0.000000 15 C 5.891879 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975753 2.527326 1.506669 2.481831 17 C 7.229066 4.805546 4.827556 3.916471 4.667633 18 C 6.667989 4.391137 4.281429 3.673977 4.351634 19 C 10.330412 8.961150 8.939229 8.924430 9.274624 20 C 7.366228 5.365352 5.294164 4.938758 5.488079 21 C 8.345262 6.398634 6.530858 6.145100 6.774870 22 C 9.214954 7.475320 7.596916 7.342417 7.890603 23 C 9.213322 7.668119 7.634492 7.542100 7.939756 24 C 8.334123 6.830249 6.609468 6.601383 6.880620 25 C 7.367786 5.636487 5.356504 5.241270 5.570735 26 C 3.313409 2.514659 1.525440 2.537088 3.000437 27 C 3.711249 3.579589 2.535115 3.621902 3.666170 28 C 4.379434 4.715228 3.805638 4.765440 4.658590 29 C 4.705254 5.072308 4.346935 5.118571 5.099407 30 C 4.392304 4.384549 3.843941 4.416957 4.642278 31 C 3.702384 3.103891 2.557426 3.121709 3.620381 32 H 3.128339 4.456548 5.220775 6.623065 7.623294 33 H 1.080486 2.867041 3.580518 4.883173 5.917498 34 H 4.326787 2.644617 1.931328 2.507985 3.107131 35 H 4.933357 2.744572 2.164613 1.092171 2.154604 36 H 8.153326 5.766531 5.886879 4.952378 5.664532 37 H 8.588822 6.547101 6.816599 6.306925 7.048956 38 H 10.049106 8.333816 8.556369 8.272505 8.869291 39 H 8.580935 7.288454 6.952806 7.078226 7.223022 40 H 6.822562 5.152464 4.642987 4.617539 4.797702 41 H 3.979923 3.821846 2.729824 3.865829 3.819170 42 H 5.535988 6.119010 5.429691 6.169034 6.063383 43 H 5.047558 5.061103 4.689136 5.087621 5.353315 44 H 2.737443 1.090178 2.183709 2.824586 4.234390 45 H 3.301976 1.089541 2.177438 2.730618 4.176340 46 H 6.050600 4.215426 2.777055 2.167137 1.091028 47 H 6.849795 4.714549 3.512396 2.173208 1.092111 48 H 5.885020 4.246417 2.832500 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228245 1.363561 0.000000 19 C 7.739096 6.607857 5.702157 0.000000 20 C 3.597709 2.533589 1.473751 4.228516 0.000000 21 C 4.718356 3.028916 2.501466 3.717648 1.398531 22 C 5.973398 4.403678 3.772250 2.452564 2.418837 23 C 6.320791 5.198297 4.267480 1.434696 2.793823 24 C 5.540143 4.932874 3.762617 2.453797 2.418188 25 C 4.158400 3.753236 2.486498 3.719712 1.397671 26 C 3.869847 6.254719 5.768853 10.311365 6.779075 27 C 4.880527 7.249790 6.575018 10.562571 7.396985 28 C 6.130256 8.536179 7.923463 11.900625 8.774647 29 C 6.575741 8.987578 8.560702 12.938524 9.562229 30 C 5.867743 8.211918 7.964560 12.743795 9.100189 31 C 4.528025 6.853846 6.612104 11.496461 7.769606 32 H 6.742752 7.914512 7.011085 8.798014 7.081369 33 H 5.746396 7.658124 7.228188 11.255219 8.074438 34 H 2.474108 4.225379 3.211214 7.113450 3.810174 35 H 2.119766 4.262940 4.330782 9.802259 5.703117 36 H 3.490691 1.079138 2.203809 6.596911 2.931264 37 H 4.821520 2.743965 2.723857 4.582880 2.157280 38 H 6.860842 5.069332 4.645773 2.670527 3.401931 39 H 6.182207 5.870269 4.631732 2.672864 3.401050 40 H 3.778533 4.019635 2.684246 4.593210 2.146479 41 H 4.904317 7.156598 6.307578 9.811058 6.943503 42 H 7.639393 10.053123 9.636628 13.957811 10.632565 43 H 6.506237 8.763139 8.656882 13.628118 9.867356 44 H 3.400098 5.170505 5.022262 9.879275 6.135985 45 H 2.558899 3.944011 3.543083 8.124835 4.482533 46 H 2.770013 4.799526 4.202649 8.595185 5.103895 47 H 2.686096 4.466760 4.388916 9.434112 5.580487 48 H 3.436650 5.700032 5.408254 10.257280 6.537455 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781852 2.419209 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384573 0.000000 26 C 8.042219 9.084514 9.045270 7.945135 6.735431 27 C 8.719952 9.630814 9.394160 8.181340 7.095150 28 C 10.100141 11.012936 10.754766 9.521468 8.457527 29 C 10.849777 11.861620 11.730227 10.552575 9.408128 30 C 10.321298 11.431553 11.461742 10.378795 9.147399 31 C 8.966291 10.098767 10.187336 9.154901 7.893468 32 H 7.840359 8.276799 8.007393 7.256763 6.763117 33 H 9.082972 10.036323 10.088836 9.190081 8.144338 34 H 5.130310 6.017350 5.859933 4.746396 3.564646 35 H 6.797629 8.066605 8.396716 7.543969 6.170912 36 H 2.929296 4.245966 5.259995 5.268313 4.272729 37 H 1.084136 2.132383 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865640 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865972 3.389634 2.141937 1.082839 41 H 8.285368 9.081964 8.713647 7.448242 6.462945 42 H 11.926893 12.928208 12.768825 11.570951 10.447636 43 H 11.040705 12.203114 12.317357 11.281449 10.017595 44 H 7.090782 8.244633 8.557820 7.786983 6.556598 45 H 5.413462 6.511732 6.812630 6.099586 4.913781 46 H 6.457843 7.445120 7.323692 6.167829 4.937696 47 H 6.776705 7.932020 8.084723 7.119878 5.808044 48 H 7.837834 8.941700 8.944285 7.835649 6.553132 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392550 2.375051 2.714942 2.388914 1.381980 32 H 5.660995 5.655567 6.493321 7.263100 7.268261 33 H 3.139842 3.619016 4.026029 4.049311 3.616179 34 H 3.201536 3.614999 4.998081 5.879699 5.637723 35 H 2.758640 4.033985 4.985820 5.040574 4.088541 36 H 7.308536 8.324966 9.605880 10.026609 9.206693 37 H 8.337333 9.155037 10.520344 11.155551 10.503080 38 H 10.059607 10.651310 12.034984 12.853483 12.377031 39 H 8.172503 8.225585 9.514255 10.638425 10.605539 40 H 5.921283 6.165106 7.505867 8.506475 8.338060 41 H 2.144597 1.081320 2.145035 3.400513 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377233 2.164415 1.083419 44 H 2.726117 3.969148 4.899074 4.952534 4.021216 45 H 3.460110 4.490122 5.708641 6.124917 5.416833 46 H 3.319193 3.651088 4.734063 5.440759 5.224081 47 H 4.011038 4.727880 5.640793 5.965555 5.414583 48 H 2.674017 3.196307 3.933208 4.245552 3.861637 31 32 33 34 35 31 C 0.000000 32 H 6.516410 0.000000 33 H 3.128565 4.158445 0.000000 34 H 4.437025 4.934846 4.911478 0.000000 35 H 2.822065 7.124884 4.814851 3.506072 0.000000 36 H 7.851687 8.718856 8.589447 5.264575 5.207349 37 H 9.126963 8.298141 9.263349 5.657375 6.806076 38 H 11.029218 9.025838 10.875356 7.038980 8.934055 39 H 9.456445 7.310534 9.459320 5.028679 8.083649 40 H 7.141986 6.411241 7.557570 2.781491 5.630629 41 H 3.363023 5.301022 4.159797 3.175945 4.518454 42 H 3.383933 8.049228 4.813656 6.931870 6.047476 43 H 2.131760 8.058617 4.140109 6.556102 4.556142 44 H 2.785536 5.155752 2.705636 3.635896 2.578560 45 H 4.092606 4.583710 3.796963 2.550772 3.021586 46 H 4.245156 7.382249 6.227217 2.679924 3.059485 47 H 4.435594 8.574531 6.848986 3.916094 2.519367 48 H 3.077747 7.890667 5.746800 3.777910 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318185 0.000000 38 H 4.710387 2.458440 0.000000 39 H 6.280043 4.949500 4.293819 0.000000 40 H 4.740690 4.289743 4.949693 2.472885 0.000000 41 H 8.232528 8.831867 10.124669 7.389793 5.487301 42 H 11.088053 12.237970 13.925144 11.616216 9.525894 43 H 9.708414 11.138211 13.116507 11.561459 9.251040 44 H 6.066366 7.098820 9.049622 8.302065 6.116704 45 H 4.852550 5.510649 7.327872 6.672085 4.604432 46 H 5.807930 6.890388 8.470667 6.393432 4.055718 47 H 5.354460 6.961419 8.862499 7.537819 5.147939 48 H 6.693409 8.112298 9.930213 8.103211 5.716288 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951104 4.496244 0.000000 45 H 4.572986 7.182441 6.060077 1.771718 0.000000 46 H 3.492017 6.395882 6.057925 4.764045 4.401448 47 H 4.896167 6.880261 5.993623 4.925802 4.822362 48 H 3.557673 5.141858 4.557512 4.424708 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308876 0.0724180 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5214107260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000034 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3450 1083. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2791 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000010 -0.000000621 -0.000000561 2 9 0.000000101 -0.000000069 -0.000000026 3 9 0.000000650 0.000000893 0.000000461 4 8 -0.000000181 0.000000152 0.000000234 5 7 0.000000801 -0.000001537 -0.000000466 6 7 -0.000001670 0.000001652 0.000001313 7 7 0.000000058 0.000000205 0.000000344 8 7 0.000000155 -0.000000190 -0.000000139 9 7 -0.000000423 -0.000000143 0.000000074 10 6 -0.000000335 -0.000000374 0.000000147 11 6 -0.000001067 0.000001643 0.000001944 12 6 -0.000000062 -0.000000133 0.000000101 13 6 0.000000306 0.000000120 -0.000000204 14 6 0.000000094 -0.000000286 -0.000000337 15 6 0.000000767 -0.000000059 -0.000000420 16 6 0.000000256 -0.000000342 -0.000000303 17 6 -0.000000324 -0.000000673 -0.000000326 18 6 -0.000000154 -0.000000278 -0.000000732 19 6 -0.000000243 -0.000000249 0.000000097 20 6 -0.000000131 -0.000000428 -0.000000065 21 6 -0.000000365 -0.000000413 -0.000000316 22 6 -0.000000256 -0.000000534 -0.000000194 23 6 -0.000000442 -0.000000162 -0.000000105 24 6 0.000000036 -0.000000176 0.000000142 25 6 -0.000000290 -0.000000115 -0.000000137 26 6 0.000000113 0.000000239 0.000000019 27 6 0.000000292 0.000000589 0.000000195 28 6 0.000000657 0.000000538 0.000000159 29 6 0.000000534 0.000000556 0.000000326 30 6 0.000000342 0.000000288 -0.000000008 31 6 0.000000329 -0.000000040 0.000000090 32 1 -0.000000563 0.000000425 0.000000832 33 1 -0.000000391 0.000000262 0.000000352 34 1 0.000000016 0.000000138 0.000000087 35 1 0.000000203 -0.000000193 -0.000000426 36 1 -0.000000293 -0.000000812 -0.000000574 37 1 -0.000000533 -0.000000634 -0.000000471 38 1 -0.000000545 -0.000000604 -0.000000291 39 1 -0.000000043 0.000000088 0.000000115 40 1 0.000000048 0.000000027 -0.000000132 41 1 0.000000436 0.000000541 0.000000207 42 1 0.000000644 0.000000657 0.000000202 43 1 0.000000368 0.000000216 -0.000000045 44 1 -0.000000225 -0.000000034 0.000000009 45 1 -0.000000231 -0.000000127 0.000000027 46 1 0.000000485 0.000000078 -0.000000338 47 1 0.000000474 -0.000000218 -0.000000566 48 1 0.000000614 0.000000139 -0.000000293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001944 RMS 0.000000496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000915 RMS 0.000000155 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= -3.27D-11 DEPred=-3.56D-11 R= 9.21D-01 Trust test= 9.21D-01 RLast= 8.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-6.16227819D-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= 2.32132162D-03 Quartic linear search produced a step of -0.27177. Iteration 1 RMS(Cart)= 0.00003625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 0.00000 -0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 -0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 0.00000 0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 -0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 -0.00000 0.00000 1.90964 A4 2.10699 -0.00000 -0.00000 0.00000 0.00000 2.10699 A5 2.26603 0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 -0.00000 0.00000 0.00000 1.96770 A16 1.90275 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 -0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 -0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 -0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 0.00000 -0.00000 -0.00000 -0.00000 1.91854 A22 1.92442 -0.00000 -0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 0.00000 0.00000 1.91267 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 -0.00000 -0.00000 1.93363 A29 1.88258 -0.00000 0.00000 0.00000 0.00000 1.88258 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 -0.00000 0.00000 0.00000 1.88901 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0.00000 0.00360 D101 -3.12467 0.00000 0.00000 -0.00000 0.00000 -3.12467 D102 0.01280 0.00000 0.00000 -0.00000 0.00000 0.01280 D103 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 -0.00000 -0.00000 0.00000 0.00000 3.13660 D105 -0.01440 0.00000 -0.00000 0.00000 0.00000 -0.01440 D106 3.12376 -0.00000 -0.00000 0.00000 0.00000 3.12376 D107 -3.13786 0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D109 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 -0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D116 3.14044 -0.00000 -0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.011575D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972941 7.928257 6.664859 2 9 0 -2.016150 10.804522 2.820271 3 9 0 2.344730 9.414199 -0.075978 4 8 0 1.087824 8.427464 4.442857 5 7 0 1.127872 11.183929 5.098856 6 7 0 2.113256 10.903766 5.981199 7 7 0 2.743702 12.571489 4.596147 8 7 0 -0.486060 7.382800 6.488533 9 7 0 3.760035 4.253289 12.002141 10 6 0 3.054943 11.759039 5.639405 11 6 0 1.526699 12.177249 4.283511 12 6 0 -0.105701 10.428694 5.104399 13 6 0 -0.056823 9.192876 4.166634 14 6 0 -1.345888 8.330531 4.365792 15 6 0 -1.351025 7.105473 3.440812 16 6 0 -1.469454 7.876136 5.796983 17 6 0 -2.189795 7.237005 8.030593 18 6 0 -0.870087 7.019988 7.764938 19 6 0 2.981397 4.724884 11.288172 20 6 0 0.124252 6.439270 8.684720 21 6 0 -0.111630 6.383439 10.062084 22 6 0 0.818835 5.820828 10.917623 23 6 0 2.013437 5.307975 10.404197 24 6 0 2.264032 5.367406 9.031254 25 6 0 1.324922 5.929201 8.183019 26 6 0 0.055936 9.654890 2.717222 27 6 0 1.166444 9.314362 1.949503 28 6 0 1.262915 9.758358 0.642233 29 6 0 0.289388 10.541617 0.048762 30 6 0 -0.823587 10.889366 0.803619 31 6 0 -0.916895 10.443659 2.108421 32 1 0 3.998593 11.804310 6.164246 33 1 0 0.904280 12.576081 3.495490 34 1 0 0.953499 8.014710 5.316071 35 1 0 -2.208346 8.957941 4.130507 36 1 0 -2.739659 7.013126 8.931741 37 1 0 -1.023582 6.799124 10.475485 38 1 0 0.630463 5.783353 11.984214 39 1 0 3.191790 4.971318 8.635021 40 1 0 1.514525 5.971213 7.117737 41 1 0 1.950164 8.707134 2.381138 42 1 0 0.405467 10.868357 -0.977352 43 1 0 -1.620063 11.499982 0.395489 44 1 0 -0.926494 11.086837 4.818682 45 1 0 -0.258400 10.105051 6.133494 46 1 0 -0.459447 6.501164 3.614710 47 1 0 -2.233435 6.489527 3.627011 48 1 0 -1.363299 7.411819 2.393498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895836 0.000000 3 F 8.713468 5.416505 0.000000 4 O 4.655782 4.232947 4.793050 0.000000 5 N 5.465202 3.901380 5.602820 2.833733 0.000000 6 N 5.932153 5.201279 6.241937 3.090320 1.352037 7 N 7.649783 5.378857 5.653000 4.465242 2.188366 8 N 2.552095 5.244569 7.431875 2.784461 4.357128 9 N 9.344780 12.672399 13.210565 9.039205 10.130025 10 C 7.215388 5.880017 6.218382 4.049775 2.082438 11 C 6.631102 4.071514 5.225779 3.778743 1.345561 12 C 4.111969 3.001383 5.819804 2.422202 1.446413 13 C 4.042788 2.872118 4.880184 1.404411 2.497365 14 C 2.845143 2.993079 5.875739 2.436860 3.846915 15 C 3.701630 3.809255 5.599699 2.949532 5.052509 16 C 1.736779 4.211310 7.169749 2.945723 4.263212 17 C 1.719411 6.317024 9.540366 5.003182 5.931291 18 C 2.541086 6.331341 8.806091 4.104951 5.332751 19 C 8.190894 11.560398 12.310114 8.009560 9.135778 20 C 3.986166 7.617644 9.514754 4.782759 6.031373 21 C 4.702627 8.695805 10.862758 6.098561 7.015320 22 C 6.074934 9.921767 11.666188 6.984949 7.919370 23 C 6.761101 10.196349 11.260768 6.791579 7.966035 24 C 6.291555 9.298306 9.966179 5.639221 7.112423 25 C 4.977214 7.980638 9.021986 4.504036 6.096151 26 C 5.266801 2.371879 3.619182 2.355670 3.026414 27 C 6.425758 3.620458 2.345400 2.647561 3.662675 28 C 7.587079 4.073153 1.343353 4.030717 4.681023 29 C 7.825931 3.614677 2.347564 4.941175 5.159367 30 C 6.909561 2.344417 3.603893 4.791504 4.726946 31 C 5.596044 1.358424 4.058273 3.678795 3.697536 32 H 7.992289 6.954054 6.883915 4.779001 3.124255 33 H 6.832277 3.481846 4.982748 4.259368 2.135149 34 H 4.152546 4.778167 5.741801 0.975147 3.181437 35 H 2.840387 2.272338 6.215560 3.353163 4.125903 36 H 2.455736 7.228293 10.618623 6.066305 6.858893 37 H 4.426715 8.696591 11.380576 6.595614 7.263843 38 H 6.773527 10.779357 12.711018 8.004534 8.764804 39 H 7.115401 9.744754 9.815203 5.826308 7.440482 40 H 4.916550 7.368497 8.018287 3.656532 5.603373 41 H 6.572205 4.508162 2.587092 2.252228 3.767847 42 H 8.857834 4.504469 2.586076 5.983497 6.127133 43 H 7.341151 2.553452 4.504704 5.757969 5.456436 44 H 4.192009 2.293621 6.120157 3.357229 2.075655 45 H 3.519873 3.815283 6.768390 2.735849 2.038678 46 H 4.202102 4.644712 5.474519 2.605860 5.162418 47 H 3.441705 4.395137 6.574605 3.930898 5.958365 48 H 4.593711 3.481204 4.884395 3.352522 5.268179 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405795 6.398046 0.000000 9 N 9.120990 11.183654 7.630402 0.000000 10 C 1.317228 1.358431 5.693082 9.864980 0.000000 11 C 2.201806 1.316914 5.648014 11.285130 2.085396 12 C 2.432743 3.601248 3.367190 10.032865 3.470694 13 C 3.305908 4.409360 2.975203 10.018137 4.293872 14 C 4.603993 5.896062 2.478614 10.050282 5.722243 15 C 5.734269 6.926683 3.180202 10.370836 6.775105 16 C 4.694282 6.421762 1.299494 8.886875 5.964221 17 C 6.013435 8.036887 2.302589 7.750886 7.326244 18 C 5.212081 7.343015 1.381418 6.859048 6.510173 19 C 8.191227 10.315469 6.490324 1.156906 9.021823 20 C 5.585417 7.821896 2.466975 5.385416 6.794323 21 C 6.483602 8.736209 3.729503 4.826090 7.647506 22 C 7.202782 9.446566 4.874356 3.504855 8.253612 23 C 7.133425 9.328739 5.087712 2.591600 8.087287 24 C 6.322725 8.473433 4.253264 3.507912 7.278952 25 C 5.496888 7.681053 2.874698 4.829508 6.591658 26 C 4.055342 4.388735 4.436095 11.362542 4.686218 27 C 4.435902 4.483453 5.202354 11.549748 4.812302 28 C 5.526264 5.073448 6.548390 12.868135 5.673254 29 C 6.217030 5.551825 7.214576 13.945312 6.354975 30 C 5.952528 5.471596 6.687913 13.800507 6.259725 31 C 4.938818 4.910847 5.360957 12.572988 5.474813 32 H 2.097375 2.149941 6.306111 9.547557 1.080732 33 H 3.230637 2.143582 6.153172 12.238763 3.144723 34 H 3.183406 4.948470 1.961201 8.168749 4.305881 35 H 5.087980 6.147954 3.317774 10.941569 6.150215 36 H 6.884298 8.930847 3.344343 7.700004 8.181722 37 H 6.847367 9.059759 4.065143 5.629826 8.038830 38 H 8.028293 10.253200 5.831583 3.483623 9.046741 39 H 6.587863 8.618346 4.893796 3.489407 7.420620 40 H 5.097085 7.171676 2.528007 5.643667 6.169058 41 H 4.220453 4.524292 4.955779 10.755280 4.599018 42 H 7.165140 6.279483 8.287543 14.949230 7.182932 43 H 6.744872 6.151106 7.440587 14.702870 7.030039 44 H 3.259608 3.965357 4.086842 10.966449 4.120350 45 H 2.507169 4.178442 2.754729 9.210426 3.736047 46 H 5.621563 6.933415 3.006136 9.654324 6.640450 47 H 6.627324 7.918421 3.469807 10.538749 7.732039 48 H 6.095221 6.952792 4.188043 11.338028 6.996792 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801642 2.546742 1.563647 0.000000 15 C 5.891889 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975743 2.527324 1.506669 2.481832 17 C 7.229037 4.805512 4.827544 3.916471 4.667647 18 C 6.668002 4.391131 4.281428 3.673976 4.351629 19 C 10.330496 8.961175 8.939240 8.924428 9.274597 20 C 7.366267 5.365359 5.294169 4.938757 5.488064 21 C 8.345314 6.398654 6.530871 6.145104 6.774857 22 C 9.215021 7.475345 7.596929 7.342420 7.890584 23 C 9.213395 7.668140 7.634502 7.542098 7.939732 24 C 8.334188 6.830261 6.609471 6.601376 6.880593 25 C 7.367834 5.636490 5.356504 5.241262 5.570713 26 C 3.313412 2.514660 1.525440 2.537089 3.000442 27 C 3.711267 3.579589 2.535115 3.621903 3.666175 28 C 4.379443 4.715229 3.805638 4.765441 4.658597 29 C 4.705246 5.072309 4.346935 5.118572 5.099416 30 C 4.392282 4.384551 3.843941 4.416957 4.642287 31 C 3.702365 3.103892 2.557426 3.121709 3.620389 32 H 3.128339 4.456548 5.220770 6.623070 7.623292 33 H 1.080487 2.867040 3.580535 4.883173 5.917512 34 H 4.326832 2.644623 1.931328 2.507978 3.107112 35 H 4.933348 2.744577 2.164614 1.092171 2.154604 36 H 8.153283 5.766489 5.886864 4.952378 5.664551 37 H 8.588870 6.547125 6.816617 6.306935 7.048950 38 H 10.049177 8.333846 8.556387 8.272510 8.869274 39 H 8.581003 7.288463 6.952806 7.078216 7.222991 40 H 6.822600 5.152456 4.642978 4.617525 4.797677 41 H 3.979956 3.821845 2.729824 3.865830 3.819173 42 H 5.535978 6.119011 5.429691 6.169035 6.063392 43 H 5.047526 5.061105 4.689136 5.087622 5.353325 44 H 2.737438 1.090178 2.183709 2.824575 4.234385 45 H 3.301973 1.089541 2.177438 2.730627 4.176342 46 H 6.050621 4.215425 2.777056 2.167137 1.091028 47 H 6.849802 4.714548 3.512396 2.173207 1.092111 48 H 5.885029 4.246419 2.832500 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432364 0.000000 18 C 2.228245 1.363561 0.000000 19 C 7.739096 6.607858 5.702158 0.000000 20 C 3.597709 2.533590 1.473752 4.228517 0.000000 21 C 4.718360 3.028912 2.501467 3.717648 1.398532 22 C 5.973401 4.403676 3.772250 2.452564 2.418837 23 C 6.320791 5.198299 4.267481 1.434696 2.793823 24 C 5.540140 4.932879 3.762617 2.453797 2.418188 25 C 4.158396 3.753242 2.486499 3.719712 1.397671 26 C 3.869846 6.254709 5.768852 10.311375 6.779079 27 C 4.880527 7.249786 6.575019 10.562579 7.396990 28 C 6.130256 8.536175 7.923464 11.900632 8.774650 29 C 6.575740 8.987572 8.560702 12.938532 9.562233 30 C 5.867741 8.211907 7.964559 12.743806 9.100193 31 C 4.528022 6.853833 6.612102 11.496473 7.769609 32 H 6.742772 7.914524 7.011134 8.798158 7.081452 33 H 5.746387 7.658081 7.228190 11.255292 8.074466 34 H 2.474102 4.225371 3.211213 7.113460 3.810178 35 H 2.119766 4.262938 4.330783 9.802263 5.703120 36 H 3.490690 1.079138 2.203809 6.596915 2.931265 37 H 4.821528 2.743955 2.723859 4.582880 2.157280 38 H 6.860847 5.069327 4.645773 2.670527 3.401931 39 H 6.182202 5.870275 4.631732 2.672864 3.401050 40 H 3.778525 4.019642 2.684246 4.593210 2.146479 41 H 4.904318 7.156597 6.307581 9.811065 6.943508 42 H 7.639393 10.053118 9.636628 13.957820 10.632569 43 H 6.506234 8.763126 8.656880 13.628130 9.867360 44 H 3.400070 5.170446 5.022237 9.879289 6.135976 45 H 2.558896 3.943978 3.543075 8.124849 4.482535 46 H 2.770014 4.799541 4.202641 8.595149 5.103875 47 H 2.686099 4.466784 4.388911 9.434077 5.580469 48 H 3.436651 5.700044 5.408249 10.257252 6.537441 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781852 2.419209 1.396890 0.000000 25 C 2.408506 2.783152 2.406992 1.384574 0.000000 26 C 8.042231 9.084527 9.045279 7.945138 6.735430 27 C 8.719963 9.630825 9.394167 8.181342 7.095149 28 C 10.100151 11.012947 10.754773 9.521469 8.457525 29 C 10.849788 11.861632 11.730234 10.552575 9.408127 30 C 10.321310 11.431567 11.461751 10.378797 9.147397 31 C 8.966304 10.098781 10.187345 9.154904 7.893466 32 H 7.840467 8.276927 8.007522 7.256871 6.763200 33 H 9.083009 10.036375 10.088897 9.190137 8.144377 34 H 5.130321 6.017362 5.859942 4.746399 3.564645 35 H 6.797639 8.066614 8.396719 7.543967 6.170908 36 H 2.929287 4.245961 5.259999 5.268322 4.272739 37 H 1.084136 2.132382 3.384094 3.865750 3.395238 38 H 2.146016 1.083745 2.152917 3.400225 3.866863 39 H 3.865640 3.400419 2.152170 1.083799 2.146402 40 H 3.388730 3.865972 3.389634 2.141937 1.082839 41 H 8.285378 9.081974 8.713654 7.448244 6.462945 42 H 11.926904 12.928220 12.768832 11.570952 10.447633 43 H 11.040718 12.203128 12.317366 11.281450 10.017592 44 H 7.090785 8.244642 8.557828 7.786984 6.556588 45 H 5.413479 6.511751 6.812642 6.099587 4.913775 46 H 6.457823 7.445093 7.323660 6.167795 4.937668 47 H 6.776686 7.931995 8.084691 7.119846 5.808018 48 H 7.837823 8.941682 8.944261 7.835622 6.553109 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660965 5.655525 6.493264 7.263039 7.268209 33 H 3.139863 3.619063 4.026072 4.049330 3.616172 34 H 3.201535 3.614999 4.998080 5.879698 5.637722 35 H 2.758639 4.033983 4.985817 5.040571 4.088538 36 H 7.308524 8.324961 9.605875 10.026600 9.206679 37 H 8.337350 9.155053 10.520360 11.155568 10.503098 38 H 10.059623 10.651324 12.034998 12.853498 12.377049 39 H 8.172501 8.225582 9.514251 10.638422 10.605537 40 H 5.921274 6.165098 7.505859 8.506466 8.338050 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726128 3.969162 4.899091 4.952553 4.021233 45 H 3.460111 4.490117 5.708637 6.124919 5.416840 46 H 3.319201 3.651098 4.734075 5.440772 5.224093 47 H 4.011042 4.727885 5.640799 5.965562 5.414591 48 H 2.674022 3.196310 3.933214 4.245562 3.861649 31 32 33 34 35 31 C 0.000000 32 H 6.516372 0.000000 33 H 3.128556 4.158445 0.000000 34 H 4.437024 4.934883 4.911522 0.000000 35 H 2.822063 7.124887 4.814834 3.506068 0.000000 36 H 7.851671 8.718860 8.589388 5.264567 5.207346 37 H 9.126981 8.298248 9.263380 5.657389 6.806093 38 H 11.029236 9.025977 10.875411 7.038994 8.934067 39 H 9.456443 7.310639 9.459382 5.028679 8.083643 40 H 7.141976 6.411300 7.557602 2.781480 5.630618 41 H 3.363022 5.300987 4.159857 3.175944 4.518452 42 H 3.383933 8.049160 4.813673 6.931869 6.047473 43 H 2.131760 8.058565 4.140084 6.556102 4.556140 44 H 2.785550 5.155754 2.705627 3.635896 2.578552 45 H 4.092614 4.583713 3.796957 2.550766 3.021607 46 H 4.245166 7.382250 6.227245 2.679901 3.059485 47 H 4.435600 8.574535 6.848992 3.916076 2.519366 48 H 3.077758 7.890653 5.746816 3.777891 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318159 0.000000 38 H 4.710377 2.458439 0.000000 39 H 6.280056 4.949499 4.293819 0.000000 40 H 4.740704 4.289743 4.949692 2.472885 0.000000 41 H 8.232527 8.831881 10.124681 7.389791 5.487295 42 H 11.088045 12.237986 13.925160 11.616212 9.525885 43 H 9.708397 11.138230 13.116526 11.561456 9.251029 44 H 6.066296 7.098826 9.049636 8.302065 6.116685 45 H 4.852508 5.510675 7.327897 6.672081 4.604412 46 H 5.807951 6.890375 8.470641 6.393394 4.055689 47 H 5.354491 6.961407 8.862473 7.537784 5.147914 48 H 6.693426 8.112294 9.930198 8.103178 5.716262 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458674 5.951123 4.496261 0.000000 45 H 4.572976 7.182443 6.060087 1.771718 0.000000 46 H 3.492024 6.395896 6.057937 4.764041 4.401442 47 H 4.896170 6.880270 5.993632 4.925793 4.822367 48 H 3.557672 5.141868 4.557526 4.424712 4.739395 46 47 48 46 H 0.000000 47 H 1.774068 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209743249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000057 0.000010 -0.000003 Rot= 1.000000 -0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3047 2476. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000031 -0.000000753 -0.000000677 2 9 0.000000122 -0.000000114 0.000000017 3 9 0.000000618 0.000000881 0.000000467 4 8 0.000000009 0.000000149 0.000000160 5 7 -0.000000139 -0.000000205 0.000000473 6 7 -0.000000630 0.000000236 0.000000176 7 7 -0.000000539 0.000000391 0.000000968 8 7 0.000000086 0.000000036 -0.000000063 9 7 -0.000000383 -0.000000068 0.000000049 10 6 -0.000000317 0.000000420 0.000000816 11 6 -0.000000393 0.000000377 0.000000420 12 6 -0.000000353 0.000000118 0.000000316 13 6 0.000000314 0.000000176 -0.000000247 14 6 0.000000211 -0.000000099 -0.000000221 15 6 0.000000646 -0.000000034 -0.000000407 16 6 0.000000146 -0.000000306 -0.000000338 17 6 -0.000000301 -0.000000819 -0.000000413 18 6 -0.000000108 -0.000000354 -0.000000439 19 6 -0.000000278 -0.000000379 0.000000174 20 6 -0.000000108 -0.000000473 -0.000000201 21 6 -0.000000245 -0.000000249 -0.000000322 22 6 -0.000000411 -0.000000509 -0.000000252 23 6 -0.000000307 -0.000000167 -0.000000160 24 6 -0.000000048 -0.000000060 0.000000088 25 6 -0.000000444 -0.000000310 -0.000000102 26 6 0.000000051 0.000000223 -0.000000003 27 6 0.000000338 0.000000536 0.000000265 28 6 0.000000652 0.000000568 0.000000088 29 6 0.000000592 0.000000536 0.000000270 30 6 0.000000324 0.000000271 0.000000101 31 6 0.000000277 0.000000074 0.000000037 32 1 -0.000000580 0.000000459 0.000000900 33 1 -0.000000299 0.000000197 0.000000406 34 1 0.000000143 0.000000140 0.000000161 35 1 0.000000174 -0.000000146 -0.000000414 36 1 -0.000000292 -0.000000836 -0.000000603 37 1 -0.000000534 -0.000000651 -0.000000436 38 1 -0.000000556 -0.000000630 -0.000000234 39 1 0.000000006 0.000000105 0.000000116 40 1 0.000000100 0.000000061 -0.000000115 41 1 0.000000430 0.000000545 0.000000214 42 1 0.000000639 0.000000648 0.000000217 43 1 0.000000360 0.000000216 -0.000000031 44 1 -0.000000247 0.000000007 -0.000000119 45 1 -0.000000363 -0.000000243 0.000000107 46 1 0.000000521 0.000000087 -0.000000310 47 1 0.000000507 -0.000000187 -0.000000571 48 1 0.000000637 0.000000130 -0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000968 RMS 0.000000382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000089 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= 1.00D-11 DEPred=-3.01D-12 R=-3.32D+00 Trust test=-3.32D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.33507394D-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= 2.32132177D-03 Quartic linear search produced a step of -0.52044. Iteration 1 RMS(Cart)= 0.00004281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 -0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 -0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 -0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 0.00000 2.62492 R49 2.04679 0.00000 -0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 -0.00000 0.00000 -0.00000 1.86977 A3 1.90964 0.00000 -0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 -0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 -0.00000 0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 -0.00000 -0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 -0.00000 0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 -0.00000 0.00000 0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 -0.00000 0.00000 1.90274 A17 1.85277 0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 0.00000 -0.00000 0.00000 0.00000 1.92415 A19 1.91619 0.00000 0.00000 -0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 -0.00000 0.00000 -0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 -0.00000 0.00000 0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A26 1.92729 -0.00000 -0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 -0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 0.00000 0.00000 -0.00000 0.00000 1.93363 A29 1.88258 -0.00000 -0.00000 -0.00000 -0.00000 1.88258 A30 1.90861 -0.00000 -0.00000 0.00000 -0.00000 1.90861 A31 1.90286 0.00000 -0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 -0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 -0.00000 0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 -0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 -0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 -0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 -0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 -0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 0.00000 -0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 -0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 0.00000 -0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 -0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09075 0.00000 -0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 -0.00000 -0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 -0.00000 -0.00000 -0.00000 2.09373 A58 2.09652 0.00000 -0.00000 -0.00000 -0.00000 2.09652 A59 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A60 2.09176 0.00000 -0.00000 -0.00000 -0.00000 2.09176 A61 2.09133 -0.00000 -0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10695 -0.00000 -0.00000 -0.00000 -0.00000 2.10695 A64 2.08219 -0.00000 0.00000 -0.00000 -0.00000 2.08219 A65 2.09403 0.00000 -0.00000 0.00000 0.00000 2.09403 A66 2.10458 0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 -0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 -0.00000 0.00000 0.00000 2.09205 A70 2.08900 0.00000 -0.00000 0.00000 0.00000 2.08900 A71 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A72 2.07026 0.00000 -0.00000 0.00000 0.00000 2.07026 A73 2.07425 0.00000 -0.00000 0.00000 0.00000 2.07425 A74 2.13868 -0.00000 0.00000 -0.00000 -0.00000 2.13868 A75 2.06294 0.00000 -0.00000 0.00000 0.00000 2.06294 A76 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 -0.00000 -0.00000 -0.00000 -0.00000 2.12373 A78 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07881 A79 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A80 2.08037 0.00000 -0.00000 0.00000 0.00000 2.08037 A81 2.07909 -0.00000 -0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.15110 0.00000 -0.00000 -0.00000 -0.00000 2.15110 A84 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 A85 3.14369 -0.00000 -0.00000 -0.00000 -0.00000 3.14369 D1 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D2 3.11414 0.00000 -0.00000 0.00000 -0.00000 3.11414 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11223 0.00000 0.00000 0.00000 0.00000 -3.11223 D5 1.22002 -0.00000 -0.00001 -0.00001 -0.00001 1.22001 D6 -0.89177 -0.00000 -0.00001 -0.00001 -0.00001 -0.89178 D7 -2.98789 -0.00000 -0.00001 -0.00001 -0.00001 -2.98790 D8 0.00234 0.00000 0.00001 -0.00002 -0.00001 0.00232 D9 3.11246 0.00000 0.00000 -0.00001 -0.00000 3.11246 D10 -0.00368 -0.00000 -0.00001 0.00002 0.00001 -0.00366 D11 -3.13854 -0.00000 -0.00000 0.00001 0.00000 -3.13854 D12 -3.11004 -0.00000 -0.00000 0.00001 0.00000 -3.11004 D13 0.03828 -0.00000 0.00000 -0.00001 -0.00001 0.03827 D14 -1.58198 -0.00000 -0.00000 -0.00000 -0.00001 -1.58199 D15 2.55836 0.00000 -0.00000 -0.00000 -0.00001 2.55835 D16 0.51660 -0.00000 -0.00000 -0.00000 -0.00001 0.51660 D17 1.52096 0.00000 -0.00001 0.00002 0.00000 1.52097 D18 -0.62189 0.00000 -0.00001 0.00002 0.00001 -0.62188 D19 -2.66364 -0.00000 -0.00001 0.00001 0.00000 -2.66364 D20 -0.00033 -0.00000 -0.00001 0.00001 0.00001 -0.00032 D21 3.13415 -0.00000 -0.00000 0.00001 0.00000 3.13416 D22 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13614 -0.00000 -0.00000 0.00001 0.00000 -3.13614 D24 0.00320 0.00000 0.00001 -0.00001 -0.00001 0.00319 D25 3.13777 0.00000 -0.00000 0.00000 0.00000 3.13777 D26 -0.00612 -0.00000 -0.00000 -0.00000 -0.00000 -0.00613 D27 -3.12042 0.00000 0.00000 -0.00000 0.00000 -3.12042 D28 0.01197 0.00000 0.00000 0.00000 0.00000 0.01198 D29 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13968 D30 0.89625 0.00000 -0.00001 -0.00001 -0.00002 0.89624 D31 3.01449 -0.00000 -0.00001 -0.00001 -0.00002 3.01447 D32 -1.15064 -0.00000 -0.00001 -0.00001 -0.00002 -1.15066 D33 3.02709 -0.00000 -0.00001 -0.00001 -0.00002 3.02707 D34 -1.13786 -0.00000 -0.00001 -0.00001 -0.00002 -1.13788 D35 0.98019 -0.00000 -0.00001 -0.00001 -0.00002 0.98017 D36 -1.16548 0.00000 -0.00001 -0.00000 -0.00002 -1.16550 D37 0.95275 -0.00000 -0.00001 -0.00001 -0.00002 0.95273 D38 3.07081 -0.00000 -0.00001 -0.00001 -0.00002 3.07079 D39 -1.04190 -0.00000 -0.00000 0.00000 -0.00000 -1.04190 D40 1.08789 -0.00000 -0.00000 0.00000 -0.00000 1.08789 D41 -3.13039 -0.00000 -0.00000 0.00000 -0.00000 -3.13039 D42 3.12659 -0.00000 -0.00000 0.00000 -0.00000 3.12659 D43 -1.02680 -0.00000 -0.00000 0.00000 -0.00000 -1.02681 D44 1.03810 0.00000 -0.00000 0.00000 -0.00000 1.03810 D45 1.01736 0.00000 -0.00000 0.00000 -0.00000 1.01736 D46 -3.13603 0.00000 -0.00000 0.00000 -0.00000 -3.13604 D47 -1.07113 0.00000 -0.00000 0.00000 -0.00000 -1.07113 D48 -0.01728 -0.00000 0.00000 -0.00000 -0.00000 -0.01728 D49 -3.14011 -0.00000 0.00000 -0.00000 0.00000 -3.14011 D50 2.06179 -0.00000 0.00000 -0.00000 -0.00000 2.06179 D51 -1.06103 0.00000 0.00000 0.00000 0.00000 -1.06103 D52 -2.11156 0.00000 0.00000 -0.00000 -0.00000 -2.11156 D53 1.04880 0.00000 0.00000 0.00000 0.00000 1.04880 D54 0.99815 0.00000 -0.00000 0.00000 0.00000 0.99815 D55 3.09381 0.00000 -0.00000 0.00000 0.00000 3.09382 D56 -1.09640 0.00000 0.00000 0.00000 0.00000 -1.09639 D57 -1.14603 -0.00000 -0.00000 0.00000 0.00000 -1.14602 D58 0.94964 0.00000 -0.00000 0.00000 0.00000 0.94965 D59 3.04262 -0.00000 -0.00000 0.00000 0.00000 3.04262 D60 3.07458 -0.00000 -0.00000 0.00000 0.00000 3.07459 D61 -1.11293 -0.00000 -0.00000 0.00000 0.00000 -1.11293 D62 0.98004 -0.00000 -0.00000 0.00000 0.00000 0.98004 D63 2.37881 0.00000 0.00002 0.00000 0.00003 2.37883 D64 -0.79243 0.00000 0.00002 0.00001 0.00002 -0.79240 D65 -1.75307 0.00000 0.00002 0.00000 0.00003 -1.75304 D66 1.35888 0.00000 0.00002 0.00000 0.00002 1.35891 D67 0.31797 0.00000 0.00002 0.00000 0.00003 0.31800 D68 -2.85326 0.00000 0.00002 0.00001 0.00002 -2.85324 D69 -0.01217 0.00000 -0.00000 -0.00000 -0.00000 -0.01217 D70 -3.13874 0.00000 0.00000 0.00000 0.00000 -3.13874 D71 3.10509 -0.00000 -0.00000 -0.00000 -0.00000 3.10508 D72 -0.02148 -0.00000 -0.00000 -0.00000 -0.00000 -0.02148 D73 2.84633 -0.00000 -0.00002 -0.00006 -0.00008 2.84625 D74 -0.29858 -0.00000 -0.00002 -0.00006 -0.00008 -0.29866 D75 -0.31103 -0.00000 -0.00002 -0.00006 -0.00008 -0.31111 D76 2.82724 -0.00000 -0.00002 -0.00006 -0.00008 2.82716 D77 3.12660 -0.00000 -0.00000 -0.00000 -0.00000 3.12660 D78 -0.03414 -0.00000 -0.00000 -0.00000 -0.00000 -0.03414 D79 -0.01170 -0.00000 -0.00000 -0.00000 -0.00000 -0.01171 D80 3.11075 -0.00000 -0.00000 -0.00000 -0.00000 3.11074 D81 -3.12970 -0.00000 -0.00000 0.00000 0.00000 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D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 -0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-6.448556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972952 7.928196 6.664832 2 9 0 -2.016157 10.804523 2.820277 3 9 0 2.344722 9.414226 -0.075985 4 8 0 1.087820 8.427460 4.442847 5 7 0 1.127874 11.183909 5.098874 6 7 0 2.113240 10.903735 5.981234 7 7 0 2.743727 12.571453 4.596195 8 7 0 -0.486056 7.382803 6.488525 9 7 0 3.760048 4.253348 12.002157 10 6 0 3.054944 11.758995 5.639454 11 6 0 1.526722 12.177231 4.283543 12 6 0 -0.105707 10.428687 5.104398 13 6 0 -0.056827 9.192873 4.166628 14 6 0 -1.345891 8.330525 4.365781 15 6 0 -1.351027 7.105474 3.440792 16 6 0 -1.469455 7.876119 5.796969 17 6 0 -2.189803 7.236954 8.030568 18 6 0 -0.870087 7.019974 7.764923 19 6 0 2.981407 4.724930 11.288183 20 6 0 0.124257 6.439273 8.684712 21 6 0 -0.111599 6.383513 10.062083 22 6 0 0.818868 5.820914 10.917629 23 6 0 2.013445 5.308006 10.404201 24 6 0 2.264015 5.367368 9.031251 25 6 0 1.324903 5.929149 8.183008 26 6 0 0.055930 9.654895 2.717218 27 6 0 1.166437 9.314373 1.949496 28 6 0 1.262907 9.758378 0.642229 29 6 0 0.289379 10.541639 0.048763 30 6 0 -0.823597 10.889381 0.803623 31 6 0 -0.916903 10.443665 2.108422 32 1 0 3.998587 11.804254 6.164308 33 1 0 0.904319 12.576072 3.495513 34 1 0 0.953501 8.014713 5.316065 35 1 0 -2.208350 8.957936 4.130501 36 1 0 -2.739667 7.013051 8.931710 37 1 0 -1.023531 6.799246 10.475481 38 1 0 0.630518 5.783493 11.984225 39 1 0 3.191754 4.971238 8.635017 40 1 0 1.514485 5.971110 7.117720 41 1 0 1.950160 8.707144 2.381127 42 1 0 0.405456 10.868385 -0.977349 43 1 0 -1.620074 11.499999 0.395498 44 1 0 -0.926489 11.086840 4.818672 45 1 0 -0.258423 10.105040 6.133489 46 1 0 -0.459450 6.501163 3.614688 47 1 0 -2.233438 6.489527 3.626986 48 1 0 -1.363299 7.411828 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895847 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655787 4.232946 4.793052 0.000000 5 N 5.465223 3.901393 5.602826 2.833722 0.000000 6 N 5.932157 5.201290 6.241965 3.090317 1.352036 7 N 7.649805 5.378887 5.653013 4.465223 2.188366 8 N 2.552095 5.244561 7.431876 2.784456 4.357098 9 N 9.344777 12.672386 13.210577 9.039203 10.129972 10 C 7.215397 5.880038 6.218408 4.049762 2.082438 11 C 6.631131 4.071544 5.225783 3.778729 1.345561 12 C 4.111995 3.001380 5.819802 2.422202 1.446413 13 C 4.042798 2.872116 4.880184 1.404411 2.497364 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701613 3.809252 5.599699 2.949532 5.052506 16 C 1.736779 4.211309 7.169750 2.945722 4.263206 17 C 1.719411 6.317028 9.540369 5.003185 5.931295 18 C 2.541085 6.331336 8.806093 4.104949 5.332731 19 C 8.190890 11.560386 12.310125 8.009559 9.135729 20 C 3.986165 7.617636 9.514758 4.782756 6.031339 21 C 4.702628 8.695771 10.862742 6.098536 7.015236 22 C 6.074934 9.921735 11.666176 6.984928 7.919287 23 C 6.761097 10.196338 11.260777 6.791578 7.965988 24 C 6.291550 9.298318 9.966209 5.639242 7.112422 25 C 4.977209 7.980654 9.022015 4.504062 6.096163 26 C 5.266808 2.371879 3.619181 2.355671 3.026423 27 C 6.425762 3.620458 2.345400 2.647563 3.662681 28 C 7.587082 4.073153 1.343353 4.030719 4.681032 29 C 7.825934 3.614677 2.347564 4.941177 5.159381 30 C 6.909566 2.344417 3.603893 4.791505 4.726962 31 C 5.596052 1.358424 4.058273 3.678795 3.697550 32 H 7.992290 6.954075 6.883949 4.778988 3.124255 33 H 6.832317 3.481883 4.982733 4.259353 2.135149 34 H 4.152552 4.778166 5.741806 0.975147 3.181411 35 H 2.840390 2.272335 6.215560 3.353163 4.125905 36 H 2.455738 7.228302 10.618626 6.066309 6.858904 37 H 4.426716 8.696534 11.380540 6.595571 7.263726 38 H 6.773528 10.779312 12.710994 8.004503 8.764696 39 H 7.115394 9.744782 9.815252 5.826346 7.440510 40 H 4.916542 7.368537 8.018338 3.656590 5.603434 41 H 6.572208 4.508162 2.587091 2.252231 3.767847 42 H 8.857837 4.504470 2.586076 5.983499 6.127147 43 H 7.341158 2.553453 4.504704 5.757970 5.456453 44 H 4.192058 2.293613 6.120141 3.357229 2.075655 45 H 3.519892 3.815269 6.768394 2.735857 2.038677 46 H 4.202082 4.644710 5.474522 2.605861 5.162414 47 H 3.441679 4.395131 6.574603 3.930899 5.958363 48 H 4.593698 3.481201 4.884391 3.352520 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405752 6.398008 0.000000 9 N 9.120918 11.183562 7.630402 0.000000 10 C 1.317228 1.358431 5.693036 9.864882 0.000000 11 C 2.201806 1.316914 5.647988 11.285064 2.085396 12 C 2.432742 3.601248 3.367178 10.032844 3.470694 13 C 3.305910 4.409358 2.975197 10.018132 4.293870 14 C 4.603985 5.896061 2.478615 10.050285 5.722237 15 C 5.734264 6.926680 3.180214 10.370858 6.775098 16 C 4.694264 6.421754 1.299494 8.886875 5.964203 17 C 6.013421 8.036885 2.302590 7.750881 7.326230 18 C 5.212042 7.342984 1.381418 6.859047 6.510131 19 C 8.191157 10.315383 6.490324 1.156906 9.021730 20 C 5.585362 7.821843 2.466975 5.385415 6.794259 21 C 6.483490 8.736099 3.729493 4.826090 7.647382 22 C 7.202670 9.446448 4.874350 3.504855 8.253482 23 C 7.133357 9.328661 5.087712 2.591600 8.087200 24 C 6.322712 8.473410 4.253272 3.507912 7.278925 25 C 5.496889 7.681047 2.874710 4.829508 6.591647 26 C 4.055358 4.388750 4.436091 11.362540 4.686234 27 C 4.435924 4.483461 5.202353 11.549753 4.812320 28 C 5.526291 5.073467 6.548390 12.868141 5.673282 29 C 6.217057 5.551857 7.214574 13.945314 6.355009 30 C 5.952552 5.471633 6.687909 13.800504 6.259758 31 C 4.938836 4.910876 5.360952 12.572983 5.474838 32 H 2.097375 2.149941 6.306058 9.547437 1.080732 33 H 3.230636 2.143583 6.153154 12.238706 3.144724 34 H 3.183377 4.948434 1.961198 8.168746 4.305844 35 H 5.087975 6.147963 3.317773 10.941568 6.150214 36 H 6.884289 8.930853 3.344343 7.699994 8.181714 37 H 6.847220 9.059614 4.065124 5.629829 8.038670 38 H 8.028153 10.253050 5.831573 3.483623 9.046578 39 H 6.587889 8.618358 4.893809 3.489406 7.420631 40 H 5.097146 7.171726 2.528029 5.643668 6.169108 41 H 4.220472 4.524286 4.955779 10.755289 4.599026 42 H 7.165169 6.279518 8.287542 14.949234 7.182970 43 H 6.744896 6.151149 7.440583 14.702864 7.030075 44 H 3.259606 3.965358 4.086843 10.966436 4.120350 45 H 2.507166 4.178441 2.754713 9.210412 3.736046 46 H 5.621558 6.933406 3.006150 9.654350 6.640440 47 H 6.627316 7.918419 3.469825 10.538780 7.732031 48 H 6.095220 6.952794 4.188052 11.338049 6.996790 11 12 13 14 15 11 C 0.000000 12 C 2.529038 0.000000 13 C 3.380487 1.552108 0.000000 14 C 4.801647 2.546742 1.563646 0.000000 15 C 5.891892 3.919459 2.561059 1.535051 0.000000 16 C 5.455923 2.975747 2.527325 1.506669 2.481832 17 C 7.229045 4.805527 4.827550 3.916472 4.667641 18 C 6.667983 4.391127 4.281426 3.673976 4.351634 19 C 10.330435 8.961156 8.939235 8.924431 9.274617 20 C 7.366231 5.365348 5.294165 4.938758 5.488076 21 C 8.345226 6.398603 6.530842 6.145095 6.774873 22 C 9.214929 7.475297 7.596905 7.342413 7.890603 23 C 9.213339 7.668122 7.634497 7.542100 7.939750 24 C 8.334180 6.830278 6.609489 6.601388 6.880608 25 C 7.367841 5.636517 5.356527 5.241275 5.570723 26 C 3.313425 2.514659 1.525440 2.537088 3.000439 27 C 3.711272 3.579588 2.535116 3.621903 3.666174 28 C 4.379454 4.715227 3.805638 4.765441 4.658596 29 C 4.705268 5.072307 4.346934 5.118572 5.099414 30 C 4.392312 4.384549 3.843940 4.416956 4.642284 31 C 3.702392 3.103890 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220768 6.623060 7.623283 33 H 1.080487 2.867040 3.580535 4.883183 5.917518 34 H 4.326805 2.644616 1.931328 2.507983 3.107123 35 H 4.933361 2.744575 2.164613 1.092171 2.154604 36 H 8.153299 5.766510 5.886872 4.952379 5.664542 37 H 8.588749 6.547044 6.816568 6.306914 7.048962 38 H 10.049058 8.333779 8.556350 8.272499 8.869295 39 H 8.581026 7.288503 6.952840 7.078235 7.223005 40 H 6.822657 5.152522 4.643029 4.617549 4.797681 41 H 3.979949 3.821846 2.729825 3.865830 3.819172 42 H 5.536000 6.119008 5.429691 6.169034 6.063391 43 H 5.047561 5.061102 4.689136 5.087621 5.353322 44 H 2.737437 1.090178 2.183709 2.824585 4.234390 45 H 3.301972 1.089541 2.177438 2.730619 4.176338 46 H 6.050620 4.215426 2.777057 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173208 1.092111 48 H 5.885034 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473752 4.228515 0.000000 21 C 4.718352 3.028918 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540145 4.932870 3.762616 2.453797 2.418188 25 C 4.158403 3.753231 2.486498 3.719712 1.397670 26 C 3.869846 6.254714 5.768851 10.311373 6.779076 27 C 4.880528 7.249790 6.575020 10.562584 7.396990 28 C 6.130257 8.536179 7.923465 11.900638 8.774652 29 C 6.575740 8.987575 8.560701 12.938535 9.562232 30 C 5.867741 8.211911 7.964557 12.743803 9.100189 31 C 4.528022 6.853837 6.612099 11.496467 7.769604 32 H 6.742749 7.914500 7.011083 8.798043 7.081376 33 H 5.746395 7.658100 7.228181 11.255240 8.074440 34 H 2.474105 4.225375 3.211212 7.113457 3.810176 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490691 1.079139 2.203808 6.596905 2.931261 37 H 4.821512 2.743971 2.723856 4.582882 2.157279 38 H 6.860838 5.069334 4.645773 2.670527 3.401931 39 H 6.182211 5.870262 4.631731 2.672863 3.401049 40 H 3.778537 4.019627 2.684244 4.593211 2.146479 41 H 4.904319 7.156601 6.307583 9.811073 6.943511 42 H 7.639393 10.053120 9.636628 13.957823 10.632569 43 H 6.506234 8.763130 8.656878 13.628125 9.867355 44 H 3.400089 5.170480 5.022249 9.879278 6.135977 45 H 2.558893 3.943990 3.543070 8.124836 4.482525 46 H 2.770012 4.799532 4.202646 8.595174 5.103889 47 H 2.686100 4.466776 4.388921 9.434106 5.580487 48 H 3.436651 5.700039 5.408253 10.257271 6.537451 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419209 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042204 9.084505 9.045276 7.945158 6.735454 27 C 8.719942 9.630808 9.394171 8.181367 7.095176 28 C 10.100131 11.012931 10.754777 9.521495 8.457553 29 C 10.849764 11.861612 11.730235 10.552599 9.408151 30 C 10.321282 11.431542 11.461748 10.378816 9.147419 31 C 8.966274 10.098755 10.187340 9.154921 7.893487 32 H 7.840325 8.276776 8.007416 7.256831 6.763179 33 H 9.082935 10.036297 10.088851 9.190134 8.144390 34 H 5.130296 6.017341 5.859939 4.746418 3.564671 35 H 6.797624 8.066602 8.396717 7.543976 6.170919 36 H 2.929301 4.245967 5.259989 5.268303 4.272719 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285361 9.081961 8.713660 7.448272 6.462974 42 H 11.926881 12.928200 12.768834 11.570976 10.447659 43 H 11.040688 12.203101 12.317361 11.281469 10.017613 44 H 7.090747 8.244606 8.557820 7.787008 6.556623 45 H 5.413426 6.511704 6.812629 6.099611 4.913809 46 H 6.457844 7.445118 7.323682 6.167812 4.937678 47 H 6.776719 7.932029 8.084717 7.119859 5.808025 48 H 7.837834 8.941698 8.944278 7.835637 6.553121 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660982 5.655547 6.493298 7.263079 7.268246 33 H 3.139870 3.619054 4.026067 4.049340 3.616198 34 H 3.201536 3.615002 4.998084 5.879701 5.637723 35 H 2.758638 4.033983 4.985817 5.040570 4.088537 36 H 7.308530 8.324965 9.605879 10.026605 9.206685 37 H 8.337302 9.155012 10.520319 11.155522 10.503048 38 H 10.059588 10.651296 12.034970 12.853465 12.377010 39 H 8.172539 8.225626 9.514297 10.638464 10.605574 40 H 5.921324 6.165151 7.505910 8.506514 8.338096 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899076 4.952536 4.021217 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319201 3.651099 4.734076 5.440773 5.224093 47 H 4.011039 4.727883 5.640797 5.965558 5.414586 48 H 2.674016 3.196305 3.933210 4.245557 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516399 0.000000 33 H 3.128582 4.158445 0.000000 34 H 4.437025 4.934844 4.911499 0.000000 35 H 2.822061 7.124883 4.814854 3.506071 0.000000 36 H 7.851678 8.718842 8.589416 5.264571 5.207349 37 H 9.126929 8.298071 9.263276 5.657348 6.806064 38 H 11.029197 9.025789 10.875308 7.038964 8.934049 39 H 9.456478 7.310642 9.459406 5.028714 8.083660 40 H 7.142021 6.411343 7.557659 2.781543 5.630640 41 H 3.363022 5.301000 4.159837 3.175949 4.518452 42 H 3.383933 8.049205 4.813683 6.931872 6.047472 43 H 2.131760 8.058604 4.140119 6.556103 4.556139 44 H 2.785537 5.155754 2.705627 3.635894 2.578561 45 H 4.092606 4.583711 3.796957 2.550767 3.021593 46 H 4.245165 7.382237 6.227245 2.679916 3.059485 47 H 4.435595 8.574523 6.849002 3.916090 2.519365 48 H 3.077753 7.890650 5.746823 3.777900 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318203 0.000000 38 H 4.710393 2.458442 0.000000 39 H 6.280031 4.949500 4.293819 0.000000 40 H 4.740676 4.289742 4.949693 2.472886 0.000000 41 H 8.232531 8.831845 10.124657 7.389838 5.487350 42 H 11.088050 12.237941 13.925127 11.616256 9.525933 43 H 9.708404 11.138178 13.116485 11.561492 9.251073 44 H 6.066338 7.098759 9.049581 8.302109 6.116754 45 H 4.852526 5.510586 7.327830 6.672129 4.604486 46 H 5.807938 6.890393 8.470668 6.393408 4.055689 47 H 5.354479 6.961443 8.862515 7.537791 5.147903 48 H 6.693419 8.112301 9.930214 8.103195 5.716270 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951105 4.496246 0.000000 45 H 4.572984 7.182440 6.060078 1.771719 0.000000 46 H 3.492026 6.395897 6.057936 4.764046 4.401443 47 H 4.896170 6.880265 5.993626 4.925801 4.822362 48 H 3.557668 5.141865 4.557522 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5212875831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= -0.000004 -0.000010 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000079 -0.000001 -0.000010 Rot= 1.000000 -0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2811 2692. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000094 -0.000000547 -0.000000562 2 9 -0.000000000 -0.000000104 -0.000000119 3 9 0.000000700 0.000000845 0.000000411 4 8 0.000000152 0.000000249 0.000000025 5 7 -0.000000815 0.000001268 0.000001180 6 7 0.000000204 -0.000000981 -0.000000447 7 7 -0.000000994 0.000000930 0.000001083 8 7 -0.000000086 -0.000000356 -0.000000220 9 7 -0.000000379 -0.000000234 0.000000098 10 6 -0.000000714 0.000000773 0.000001252 11 6 0.000000299 -0.000000749 -0.000000561 12 6 -0.000000414 0.000000220 0.000000416 13 6 0.000000262 0.000000056 0.000000007 14 6 0.000000181 -0.000000142 -0.000000290 15 6 0.000000528 -0.000000064 -0.000000447 16 6 0.000000013 -0.000000265 -0.000000325 17 6 -0.000000150 -0.000000610 -0.000000473 18 6 -0.000000102 -0.000000369 -0.000000333 19 6 -0.000000317 -0.000000131 0.000000033 20 6 -0.000000183 -0.000000350 -0.000000252 21 6 -0.000000388 -0.000000525 -0.000000283 22 6 -0.000000506 -0.000000470 -0.000000186 23 6 -0.000000269 -0.000000283 -0.000000064 24 6 -0.000000088 -0.000000079 -0.000000044 25 6 -0.000000074 -0.000000093 -0.000000117 26 6 0.000000278 0.000000268 0.000000108 27 6 0.000000389 0.000000483 0.000000231 28 6 0.000000602 0.000000618 0.000000209 29 6 0.000000488 0.000000517 0.000000219 30 6 0.000000340 0.000000279 0.000000083 31 6 0.000000356 0.000000188 -0.000000049 32 1 -0.000000563 0.000000492 0.000000937 33 1 -0.000000226 0.000000196 0.000000573 34 1 0.000000130 0.000000111 0.000000019 35 1 0.000000142 -0.000000233 -0.000000314 36 1 -0.000000298 -0.000000767 -0.000000608 37 1 -0.000000506 -0.000000692 -0.000000386 38 1 -0.000000595 -0.000000631 -0.000000226 39 1 0.000000040 0.000000099 0.000000086 40 1 0.000000120 0.000000032 -0.000000056 41 1 0.000000460 0.000000536 0.000000282 42 1 0.000000641 0.000000636 0.000000240 43 1 0.000000339 0.000000199 0.000000001 44 1 -0.000000246 -0.000000149 0.000000060 45 1 -0.000000399 -0.000000129 0.000000075 46 1 0.000000557 0.000000084 -0.000000323 47 1 0.000000561 -0.000000183 -0.000000585 48 1 0.000000624 0.000000056 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001268 RMS 0.000000444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000832 RMS 0.000000115 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= -5.87D-11 DEPred=-6.45D-11 R= 9.10D-01 Trust test= 9.10D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.36628894D-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: 0.65443 0.34557 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 -0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61647 0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 -0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 -0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 -0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 0.00000 -0.00000 0.00000 1.96173 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 -0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 -0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 -0.00000 0.00000 0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 -0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 0.00000 -0.00000 -0.00000 -0.00000 1.92415 A19 1.91619 0.00000 -0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 0.00000 -0.00000 1.89795 A21 1.91854 0.00000 -0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 -0.00000 -0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 0.00000 0.00000 -0.00000 -0.00000 1.91267 A26 1.92729 -0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 0.00000 -0.00000 0.00000 0.00000 1.93363 A29 1.88258 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 0.00000 -0.00000 0.00000 1.93297 A36 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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=-6.879850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972943 7.928225 6.664845 2 9 0 -2.016158 10.804514 2.820271 3 9 0 2.344728 9.414218 -0.075982 4 8 0 1.087826 8.427469 4.442853 5 7 0 1.127871 11.183924 5.098862 6 7 0 2.113246 10.903755 5.981213 7 7 0 2.743706 12.571489 4.596182 8 7 0 -0.486054 7.382804 6.488531 9 7 0 3.760033 4.253297 12.002148 10 6 0 3.054934 11.759036 5.639441 11 6 0 1.526711 12.177243 4.283522 12 6 0 -0.105705 10.428697 5.104395 13 6 0 -0.056822 9.192878 4.166631 14 6 0 -1.345885 8.330529 4.365788 15 6 0 -1.351019 7.105474 3.440804 16 6 0 -1.469450 7.876129 5.796977 17 6 0 -2.189796 7.236978 8.030581 18 6 0 -0.870083 7.019982 7.764931 19 6 0 2.981396 4.724891 11.288177 20 6 0 0.124257 6.439271 8.684717 21 6 0 -0.111602 6.383497 10.062087 22 6 0 0.818861 5.820886 10.917629 23 6 0 2.013438 5.307980 10.404199 24 6 0 2.264011 5.367357 9.031250 25 6 0 1.324903 5.929149 8.183011 26 6 0 0.055934 9.654894 2.717219 27 6 0 1.166443 9.314372 1.949500 28 6 0 1.262911 9.758370 0.642230 29 6 0 0.289380 10.541623 0.048759 30 6 0 -0.823597 10.889366 0.803618 31 6 0 -0.916901 10.443657 2.108419 32 1 0 3.998576 11.804308 6.164296 33 1 0 0.904302 12.576074 3.495492 34 1 0 0.953508 8.014721 5.316071 35 1 0 -2.208345 8.957938 4.130504 36 1 0 -2.739660 7.013083 8.931725 37 1 0 -1.023535 6.799226 10.475487 38 1 0 0.630507 5.783454 11.984224 39 1 0 3.191751 4.971228 8.635015 40 1 0 1.514488 5.971121 7.117724 41 1 0 1.950167 8.707148 2.381134 42 1 0 0.405456 10.868365 -0.977354 43 1 0 -1.620077 11.499978 0.395489 44 1 0 -0.926492 11.086844 4.818668 45 1 0 -0.258417 10.105054 6.133489 46 1 0 -0.459441 6.501165 3.614702 47 1 0 -2.233429 6.489527 3.626999 48 1 0 -1.363290 7.411824 2.393491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895838 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655786 4.232946 4.793052 0.000000 5 N 5.465214 3.901390 5.602822 2.833724 0.000000 6 N 5.932154 5.201287 6.241948 3.090312 1.352036 7 N 7.649794 5.378881 5.653022 4.465238 2.188366 8 N 2.552095 5.244564 7.431877 2.784461 4.357115 9 N 9.344777 12.672399 13.210579 9.039211 10.130016 10 C 7.215391 5.880034 6.218410 4.049774 2.082438 11 C 6.631119 4.071536 5.225776 3.778731 1.345561 12 C 4.111985 3.001381 5.819802 2.422202 1.446413 13 C 4.042794 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993074 5.875740 2.436860 3.846912 15 C 3.701621 3.809248 5.599699 2.949533 5.052506 16 C 1.736779 4.211307 7.169750 2.945724 4.263209 17 C 1.719411 6.317024 9.540369 5.003186 5.931296 18 C 2.541085 6.331337 8.806094 4.104952 5.332744 19 C 8.190891 11.560397 12.310127 8.009566 9.135769 20 C 3.986165 7.617640 9.514759 4.782761 6.031362 21 C 4.702628 8.695782 10.862747 6.098544 7.015269 22 C 6.074934 9.921748 11.666181 6.984937 7.919325 23 C 6.761098 10.196347 11.260779 6.791584 7.966025 24 C 6.291550 9.298321 9.966206 5.639245 7.112450 25 C 4.977209 7.980655 9.022013 4.504064 6.096184 26 C 5.266805 2.371879 3.619181 2.355671 3.026418 27 C 6.425761 3.620458 2.345400 2.647563 3.662676 28 C 7.587080 4.073153 1.343353 4.030718 4.681027 29 C 7.825931 3.614677 2.347564 4.941176 5.159376 30 C 6.909561 2.344417 3.603893 4.791504 4.726957 31 C 5.596046 1.358424 4.058273 3.678794 3.697545 32 H 7.992287 6.954071 6.883953 4.779003 3.124255 33 H 6.832301 3.481872 4.982729 4.259354 2.135149 34 H 4.152552 4.778166 5.741804 0.975147 3.181420 35 H 2.840388 2.272332 6.215560 3.353163 4.125903 36 H 2.455738 7.228297 10.618626 6.066309 6.858903 37 H 4.426717 8.696549 11.380548 6.595581 7.263760 38 H 6.773528 10.779328 12.711002 8.004513 8.764739 39 H 7.115395 9.744782 9.815247 5.826347 7.440535 40 H 4.916543 7.368531 8.018330 3.656586 5.603445 41 H 6.572208 4.508162 2.587091 2.252230 3.767843 42 H 8.857833 4.504470 2.586076 5.983498 6.127142 43 H 7.341151 2.553453 4.504704 5.757969 5.456449 44 H 4.192041 2.293615 6.120143 3.357229 2.075655 45 H 3.519883 3.815273 6.768393 2.735857 2.038678 46 H 4.202091 4.644707 5.474522 2.605862 5.162415 47 H 3.441692 4.395126 6.574603 3.930900 5.958363 48 H 4.593705 3.481196 4.884391 3.352521 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405772 6.398030 0.000000 9 N 9.120973 11.183630 7.630402 0.000000 10 C 1.317228 1.358431 5.693062 9.864954 0.000000 11 C 2.201806 1.316914 5.648002 11.285115 2.085397 12 C 2.432743 3.601248 3.367188 10.032870 3.470694 13 C 3.305905 4.409364 2.975202 10.018142 4.293875 14 C 4.603985 5.896065 2.478615 10.050284 5.722243 15 C 5.734262 6.926687 3.180207 10.370843 6.775107 16 C 4.694270 6.421760 1.299494 8.886875 5.964213 17 C 6.013429 8.036887 2.302590 7.750881 7.326237 18 C 5.212062 7.343002 1.381418 6.859047 6.510153 19 C 8.191209 10.315445 6.490324 1.156906 9.021797 20 C 5.585394 7.821875 2.466975 5.385415 6.794297 21 C 6.483534 8.736141 3.729495 4.826090 7.647429 22 C 7.202721 9.446500 4.874351 3.504855 8.253539 23 C 7.133405 9.328715 5.087712 2.591600 8.087259 24 C 6.322749 8.473456 4.253270 3.507912 7.278975 25 C 5.496917 7.681082 2.874707 4.829508 6.591686 26 C 4.055348 4.388752 4.436094 11.362548 4.686235 27 C 4.435909 4.483469 5.202356 11.549759 4.812322 28 C 5.526276 5.073473 6.548391 12.868146 5.673282 29 C 6.217044 5.551858 7.214575 13.945321 6.355006 30 C 5.952542 5.471630 6.687911 13.800513 6.259754 31 C 4.938828 4.910873 5.360954 12.572993 5.474835 32 H 2.097375 2.149941 6.306087 9.547523 1.080732 33 H 3.230636 2.143582 6.153164 12.238751 3.144724 34 H 3.183382 4.948453 1.961204 8.168753 4.305863 35 H 5.087974 6.147961 3.317774 10.941570 6.150215 36 H 6.884297 8.930852 3.344343 7.699995 8.181719 37 H 6.847265 9.059655 4.065128 5.629829 8.038716 38 H 8.028209 10.253107 5.831576 3.483623 9.046640 39 H 6.587921 8.618404 4.893806 3.489406 7.420681 40 H 5.097160 7.171751 2.528023 5.643668 6.169137 41 H 4.220456 4.524298 4.955782 10.755293 4.599032 42 H 7.165156 6.279518 8.287542 14.949240 7.182967 43 H 6.744888 6.151143 7.440584 14.702874 7.030070 44 H 3.259608 3.965353 4.086849 10.966461 4.120348 45 H 2.507170 4.178440 2.754727 9.210438 3.736046 46 H 5.621556 6.933418 3.006141 9.654331 6.640452 47 H 6.627316 7.918425 3.469817 10.538758 7.732039 48 H 6.095215 6.952799 4.188047 11.338034 6.996796 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380485 1.552108 0.000000 14 C 4.801644 2.546742 1.563647 0.000000 15 C 5.891888 3.919458 2.561060 1.535051 0.000000 16 C 5.455924 2.975747 2.527325 1.506669 2.481832 17 C 7.229045 4.805524 4.827549 3.916472 4.667643 18 C 6.667996 4.391134 4.281429 3.673976 4.351630 19 C 10.330481 8.961180 8.939244 8.924430 9.274603 20 C 7.366255 5.365361 5.294170 4.938757 5.488068 21 C 8.345261 6.398624 6.530852 6.145097 6.774865 22 C 9.214971 7.475321 7.596915 7.342415 7.890593 23 C 9.213379 7.668144 7.634505 7.542100 7.939738 24 C 8.334211 6.830293 6.609493 6.601384 6.880595 25 C 7.367863 5.636527 5.356528 5.241271 5.570712 26 C 3.313417 2.514658 1.525440 2.537088 3.000439 27 C 3.711264 3.579587 2.535115 3.621904 3.666175 28 C 4.379446 4.715227 3.805638 4.765441 4.658595 29 C 4.705258 5.072307 4.346934 5.118570 5.099411 30 C 4.392301 4.384549 3.843940 4.416955 4.642280 31 C 3.702382 3.103891 2.557425 3.121707 3.620384 32 H 3.128339 4.456548 5.220775 6.623069 7.623295 33 H 1.080487 2.867039 3.580531 4.883176 5.917511 34 H 4.326812 2.644620 1.931329 2.507983 3.107121 35 H 4.933354 2.744575 2.164614 1.092171 2.154604 36 H 8.153297 5.766506 5.886870 4.952379 5.664545 37 H 8.588786 6.547067 6.816580 6.306919 7.048958 38 H 10.049106 8.333807 8.556363 8.272502 8.869285 39 H 8.581054 7.288515 6.952842 7.078230 7.222991 40 H 6.822668 5.152524 4.643025 4.617542 4.797670 41 H 3.979944 3.821844 2.729824 3.865831 3.819174 42 H 5.535991 6.119009 5.429691 6.169033 6.063388 43 H 5.047551 5.061103 4.689136 5.087619 5.353317 44 H 2.737436 1.090178 2.183709 2.824582 4.234388 45 H 3.301973 1.089541 2.177438 2.730621 4.176340 46 H 6.050618 4.215426 2.777057 2.167137 1.091028 47 H 6.849802 4.714548 3.512396 2.173207 1.092111 48 H 5.885027 4.246415 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718354 3.028917 2.501466 3.717648 1.398531 22 C 5.973397 4.403678 3.772250 2.452564 2.418837 23 C 6.320791 5.198295 4.267479 1.434696 2.793822 24 C 5.540144 4.932871 3.762616 2.453798 2.418188 25 C 4.158401 3.753233 2.486498 3.719713 1.397670 26 C 3.869846 6.254713 5.768853 10.311381 6.779080 27 C 4.880528 7.249790 6.575021 10.562589 7.396993 28 C 6.130257 8.536178 7.923466 11.900643 8.774654 29 C 6.575739 8.987573 8.560702 12.938541 9.562234 30 C 5.867739 8.211908 7.964558 12.743811 9.100192 31 C 4.528021 6.853835 6.612101 11.496476 7.769608 32 H 6.742761 7.914510 7.011109 8.798123 7.081419 33 H 5.746392 7.658095 7.228189 11.255280 8.074458 34 H 2.474107 4.225377 3.211216 7.113464 3.810181 35 H 2.119766 4.262939 4.330782 9.802264 5.703119 36 H 3.490691 1.079139 2.203809 6.596906 2.931262 37 H 4.821516 2.743968 2.723856 4.582881 2.157279 38 H 6.860841 5.069333 4.645773 2.670527 3.401931 39 H 6.182208 5.870264 4.631731 2.672864 3.401049 40 H 3.778534 4.019629 2.684244 4.593211 2.146479 41 H 4.904321 7.156602 6.307584 9.811077 6.943513 42 H 7.639392 10.053119 9.636628 13.957829 10.632570 43 H 6.506232 8.763127 8.656878 13.628133 9.867358 44 H 3.400085 5.170473 5.022252 9.879300 6.135987 45 H 2.558896 3.943988 3.543079 8.124861 4.482541 46 H 2.770012 4.799535 4.202642 8.595157 5.103879 47 H 2.686100 4.466779 4.388915 9.434086 5.580476 48 H 3.436651 5.700041 5.408250 10.257258 6.537444 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419209 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042213 9.084514 9.045283 7.945160 6.735454 27 C 8.719949 9.630815 9.394175 8.181367 7.095175 28 C 10.100137 11.012937 10.754781 9.521495 8.457550 29 C 10.849771 11.861620 11.730240 10.552599 9.408149 30 C 10.321291 11.431552 11.461754 10.378817 9.147418 31 C 8.966284 10.098765 10.187347 9.154923 7.893487 32 H 7.840379 8.276842 8.007486 7.256892 6.763226 33 H 9.082965 10.036333 10.088886 9.190159 8.144406 34 H 5.130305 6.017350 5.859945 4.746421 3.564673 35 H 6.797629 8.066606 8.396719 7.543974 6.170917 36 H 2.929298 4.245965 5.259990 5.268306 4.272722 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285366 9.081966 8.713663 7.448271 6.462973 42 H 11.926888 12.928208 12.768839 11.570975 10.447656 43 H 11.040698 12.203112 12.317368 11.281470 10.017612 44 H 7.090766 8.244628 8.557839 7.787020 6.556630 45 H 5.413449 6.511730 6.812651 6.099626 4.913820 46 H 6.457833 7.445104 7.323666 6.167795 4.937665 47 H 6.776706 7.932013 8.084700 7.119843 5.808011 48 H 7.837828 8.941689 8.944266 7.835624 6.553110 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660985 5.655552 6.493299 7.263077 7.268242 33 H 3.139862 3.619048 4.026060 4.049331 3.616187 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985817 5.040568 4.088535 36 H 7.308529 8.324965 9.605879 10.026602 9.206682 37 H 8.337314 9.155022 10.520329 11.155534 10.503060 38 H 10.059600 10.651305 12.034979 12.853477 12.377024 39 H 8.172538 8.225624 9.514293 10.638460 10.605572 40 H 5.921318 6.165145 7.505903 8.506506 8.338089 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726120 3.969151 4.899078 4.952539 4.021220 45 H 3.460110 4.490119 5.708639 6.124917 5.416835 46 H 3.319201 3.651100 4.734076 5.440771 5.224090 47 H 4.011038 4.727884 5.640796 5.965555 5.414582 48 H 2.674016 3.196305 3.933208 4.245554 3.861640 31 32 33 34 35 31 C 0.000000 32 H 6.516397 0.000000 33 H 3.128570 4.158446 0.000000 34 H 4.437025 4.934865 4.911504 0.000000 35 H 2.822059 7.124886 4.814844 3.506072 0.000000 36 H 7.851674 8.718849 8.589410 5.264572 5.207348 37 H 9.126942 8.298121 9.263307 5.657358 6.806072 38 H 11.029211 9.025860 10.875350 7.038974 8.934055 39 H 9.456477 7.310705 9.459429 5.028715 8.083657 40 H 7.142015 6.411380 7.557665 2.781539 5.630634 41 H 3.363022 5.301009 4.159834 3.175947 4.518453 42 H 3.383933 8.049203 4.813675 6.931871 6.047471 43 H 2.131760 8.058599 4.140108 6.556103 4.556135 44 H 2.785540 5.155751 2.705626 3.635897 2.578557 45 H 4.092608 4.583711 3.796957 2.550770 3.021596 46 H 4.245163 7.382254 6.227241 2.679912 3.059485 47 H 4.435592 8.574536 6.848993 3.916088 2.519364 48 H 3.077750 7.890659 5.746813 3.777898 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318194 0.000000 38 H 4.710389 2.458442 0.000000 39 H 6.280035 4.949500 4.293819 0.000000 40 H 4.740681 4.289742 4.949693 2.472886 0.000000 41 H 8.232532 8.831853 10.124665 7.389835 5.487345 42 H 11.088047 12.237952 13.925138 11.616251 9.525925 43 H 9.708400 11.138191 13.116500 11.561490 9.251065 44 H 6.066328 7.098780 9.049607 8.302119 6.116753 45 H 4.852523 5.510613 7.327859 6.672141 4.604489 46 H 5.807942 6.890385 8.470655 6.393391 4.055676 47 H 5.354484 6.961433 8.862498 7.537773 5.147891 48 H 6.693422 8.112298 9.930205 8.103180 5.716259 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951108 4.496249 0.000000 45 H 4.572981 7.182441 6.060081 1.771719 0.000000 46 H 3.492029 6.395894 6.057932 4.764045 4.401445 47 H 4.896172 6.880262 5.993620 4.925797 4.822364 48 H 3.557670 5.141861 4.557517 4.424709 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5206063576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000033 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1017. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2746 2730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1017. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3349 936. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 -0.000000136 -0.000000639 -0.000000599 2 9 0.000000106 -0.000000037 -0.000000146 3 9 0.000000726 0.000000839 0.000000388 4 8 0.000000070 0.000000142 0.000000154 5 7 0.000000463 -0.000001091 -0.000000492 6 7 -0.000001249 0.000001489 0.000001662 7 7 0.000000026 -0.000000002 0.000000313 8 7 0.000000053 -0.000000074 -0.000000202 9 7 -0.000000347 -0.000000126 0.000000125 10 6 -0.000000314 -0.000000167 0.000000087 11 6 -0.000001028 0.000001509 0.000001763 12 6 -0.000000033 -0.000000264 -0.000000075 13 6 -0.000000086 -0.000000023 -0.000000014 14 6 0.000000207 -0.000000114 -0.000000277 15 6 0.000000512 -0.000000081 -0.000000383 16 6 0.000000169 -0.000000319 -0.000000413 17 6 -0.000000186 -0.000000682 -0.000000521 18 6 -0.000000131 -0.000000426 -0.000000325 19 6 -0.000000349 -0.000000243 0.000000009 20 6 -0.000000202 -0.000000359 -0.000000234 21 6 -0.000000398 -0.000000513 -0.000000326 22 6 -0.000000381 -0.000000473 -0.000000166 23 6 -0.000000314 -0.000000207 -0.000000105 24 6 -0.000000065 -0.000000120 0.000000012 25 6 -0.000000098 -0.000000125 -0.000000080 26 6 0.000000273 0.000000190 0.000000046 27 6 0.000000415 0.000000476 0.000000192 28 6 0.000000550 0.000000598 0.000000277 29 6 0.000000561 0.000000539 0.000000186 30 6 0.000000344 0.000000323 0.000000041 31 6 0.000000153 0.000000136 0.000000035 32 1 -0.000000593 0.000000417 0.000000830 33 1 -0.000000312 0.000000322 0.000000453 34 1 0.000000054 0.000000135 0.000000009 35 1 0.000000181 -0.000000223 -0.000000337 36 1 -0.000000305 -0.000000783 -0.000000607 37 1 -0.000000508 -0.000000663 -0.000000386 38 1 -0.000000575 -0.000000587 -0.000000230 39 1 0.000000010 0.000000096 0.000000094 40 1 0.000000101 -0.000000007 -0.000000088 41 1 0.000000436 0.000000526 0.000000244 42 1 0.000000638 0.000000658 0.000000234 43 1 0.000000348 0.000000232 -0.000000005 44 1 -0.000000227 -0.000000088 0.000000064 45 1 -0.000000305 -0.000000115 0.000000059 46 1 0.000000569 0.000000056 -0.000000324 47 1 0.000000561 -0.000000195 -0.000000593 48 1 0.000000617 0.000000066 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001763 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 0.000000928 RMS 0.000000127 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= 2.91D-11 DEPred=-6.88D-11 R=-4.23D-01 Trust test=-4.23D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-5.34041400D-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= 2.32132172D-03 Quartic linear search produced a step of -0.66513. Iteration 1 RMS(Cart)= 0.00002678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 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1.89795 A21 1.91854 0.00000 -0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 -0.00000 0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 -0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 -0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 0.00000 0.00000 1.93297 A36 1.89728 -0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 -0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.254073D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972957 7.928174 6.664825 2 9 0 -2.016160 10.804522 2.820275 3 9 0 2.344721 9.414227 -0.075985 4 8 0 1.087818 8.427462 4.442845 5 7 0 1.127877 11.183905 5.098878 6 7 0 2.113235 10.903729 5.981246 7 7 0 2.743737 12.571443 4.596210 8 7 0 -0.486055 7.382809 6.488525 9 7 0 3.760053 4.253356 12.002158 10 6 0 3.054942 11.758989 5.639476 11 6 0 1.526737 12.177219 4.283543 12 6 0 -0.105708 10.428690 5.104396 13 6 0 -0.056829 9.192874 4.166627 14 6 0 -1.345893 8.330528 4.365781 15 6 0 -1.351036 7.105480 3.440788 16 6 0 -1.469456 7.876118 5.796968 17 6 0 -2.189805 7.236936 8.030562 18 6 0 -0.870086 7.019971 7.764921 19 6 0 2.981411 4.724938 11.288183 20 6 0 0.124260 6.439275 8.684710 21 6 0 -0.111592 6.383525 10.062083 22 6 0 0.818875 5.820928 10.917629 23 6 0 2.013449 5.308012 10.404201 24 6 0 2.264015 5.367366 9.031250 25 6 0 1.324903 5.929145 8.183006 26 6 0 0.055928 9.654896 2.717217 27 6 0 1.166436 9.314375 1.949496 28 6 0 1.262905 9.758379 0.642228 29 6 0 0.289376 10.541638 0.048761 30 6 0 -0.823600 10.889380 0.803621 31 6 0 -0.916905 10.443665 2.108420 32 1 0 3.998579 11.804249 6.164340 33 1 0 0.904343 12.576056 3.495505 34 1 0 0.953502 8.014719 5.316066 35 1 0 -2.208352 8.957942 4.130505 36 1 0 -2.739670 7.013022 8.931701 37 1 0 -1.023522 6.799264 10.475480 38 1 0 0.630528 5.783514 11.984226 39 1 0 3.191752 4.971230 8.635016 40 1 0 1.514482 5.971099 7.117718 41 1 0 1.950159 8.707146 2.381126 42 1 0 0.405453 10.868384 -0.977351 43 1 0 -1.620078 11.499997 0.395495 44 1 0 -0.926485 11.086847 4.818664 45 1 0 -0.258433 10.105045 6.133487 46 1 0 -0.459458 6.501167 3.614679 47 1 0 -2.233446 6.489534 3.626983 48 1 0 -1.363311 7.411837 2.393478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895856 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655789 4.232946 4.793051 0.000000 5 N 5.465236 3.901401 5.602828 2.833719 0.000000 6 N 5.932163 5.201297 6.241976 3.090317 1.352036 7 N 7.649818 5.378902 5.653020 4.465218 2.188366 8 N 2.552095 5.244560 7.431874 2.784453 4.357088 9 N 9.344776 12.672387 13.210575 9.039204 10.129962 10 C 7.215404 5.880049 6.218426 4.049763 2.082438 11 C 6.631149 4.071556 5.225774 3.778717 1.345561 12 C 4.112011 3.001381 5.819801 2.422203 1.446413 13 C 4.042804 2.872116 4.880184 1.404410 2.497363 14 C 2.845141 2.993075 5.875741 2.436859 3.846911 15 C 3.701604 3.809244 5.599699 2.949535 5.052506 16 C 1.736779 4.211311 7.169750 2.945722 4.263206 17 C 1.719411 6.317034 9.540369 5.003187 5.931302 18 C 2.541085 6.331338 8.806092 4.104948 5.332727 19 C 8.190889 11.560387 12.310124 8.009559 9.135718 20 C 3.986164 7.617636 9.514756 4.782755 6.031330 21 C 4.702628 8.695768 10.862737 6.098532 7.015221 22 C 6.074934 9.921733 11.666172 6.984925 7.919271 23 C 6.761096 10.196338 11.260775 6.791577 7.965978 24 C 6.291548 9.298321 9.966209 5.639245 7.112417 25 C 4.977207 7.980658 9.022016 4.504065 6.096160 26 C 5.266814 2.371879 3.619181 2.355671 3.026426 27 C 6.425765 3.620458 2.345400 2.647562 3.662682 28 C 7.587085 4.073153 1.343353 4.030718 4.681035 29 C 7.825939 3.614677 2.347564 4.941176 5.159387 30 C 6.909572 2.344417 3.603893 4.791504 4.726969 31 C 5.596058 1.358424 4.058273 3.678794 3.697556 32 H 7.992294 6.954086 6.883975 4.778993 3.124255 33 H 6.832339 3.481897 4.982710 4.259337 2.135149 34 H 4.152556 4.778166 5.741805 0.975147 3.181401 35 H 2.840391 2.272334 6.215564 3.353162 4.125903 36 H 2.455739 7.228310 10.618627 6.066311 6.858914 37 H 4.426717 8.696527 11.380532 6.595564 7.263706 38 H 6.773529 10.779308 12.710989 8.004498 8.764678 39 H 7.115393 9.744787 9.815255 5.826352 7.440509 40 H 4.916540 7.368543 8.018341 3.656597 5.603438 41 H 6.572210 4.508162 2.587091 2.252230 3.767845 42 H 8.857841 4.504470 2.586076 5.983498 6.127153 43 H 7.341165 2.553453 4.504704 5.757969 5.456462 44 H 4.192084 2.293613 6.120134 3.357229 2.075655 45 H 3.519905 3.815265 6.768396 2.735863 2.038678 46 H 4.202073 4.644703 5.474517 2.605865 5.162413 47 H 3.441663 4.395124 6.574604 3.930901 5.958362 48 H 4.593689 3.481189 4.884395 3.352526 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405737 6.397995 0.000000 9 N 9.120901 11.183539 7.630403 0.000000 10 C 1.317228 1.358431 5.693022 9.864858 0.000000 11 C 2.201806 1.316914 5.647977 11.285048 2.085397 12 C 2.432742 3.601248 3.367175 10.032844 3.470694 13 C 3.305911 4.409359 2.975195 10.018132 4.293873 14 C 4.603983 5.896061 2.478616 10.050287 5.722237 15 C 5.734265 6.926682 3.180221 10.370867 6.775103 16 C 4.694259 6.421753 1.299494 8.886875 5.964200 17 C 6.013420 8.036889 2.302590 7.750879 7.326229 18 C 5.212031 7.342976 1.381418 6.859047 6.510119 19 C 8.191140 10.315360 6.490325 1.156906 9.021706 20 C 5.585346 7.821827 2.466975 5.385415 6.794241 21 C 6.483465 8.736075 3.729491 4.826090 7.647353 22 C 7.202646 9.446422 4.874349 3.504855 8.253452 23 C 7.133339 9.328639 5.087712 2.591600 8.087176 24 C 6.322703 8.473396 4.253274 3.507912 7.278911 25 C 5.496881 7.681037 2.874712 4.829508 6.591636 26 C 4.055365 4.388756 4.436090 11.362540 4.686245 27 C 4.435932 4.483467 5.202352 11.549752 4.812333 28 C 5.526302 5.073477 6.548388 12.868140 5.673299 29 C 6.217069 5.551872 7.214572 13.945314 6.355028 30 C 5.952563 5.471650 6.687908 13.800504 6.259776 31 C 4.938845 4.910890 5.360951 12.572983 5.474851 32 H 2.097375 2.149941 6.306042 9.547408 1.080732 33 H 3.230636 2.143582 6.153145 12.238691 3.144724 34 H 3.183367 4.948421 1.961198 8.168746 4.305834 35 H 5.087970 6.147964 3.317772 10.941567 6.150213 36 H 6.884291 8.930861 3.344343 7.699991 8.181716 37 H 6.847190 9.059587 4.065120 5.629829 8.038636 38 H 8.028124 10.253020 5.831571 3.483623 9.046543 39 H 6.587886 8.618348 4.893812 3.489406 7.420624 40 H 5.097147 7.171723 2.528034 5.643668 6.169108 41 H 4.220478 4.524285 4.955777 10.755288 4.599036 42 H 7.165182 6.279535 8.287540 14.949233 7.182991 43 H 6.744907 6.151169 7.440582 14.702864 7.030094 44 H 3.259606 3.965356 4.086846 10.966440 4.120349 45 H 2.507166 4.178441 2.754711 9.210417 3.736045 46 H 5.621560 6.933406 3.006160 9.654364 6.640444 47 H 6.627315 7.918420 3.469833 10.538789 7.732033 48 H 6.095224 6.952798 4.188059 11.338059 6.996799 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380483 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891888 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975750 2.527326 1.506669 2.481831 17 C 7.229055 4.805539 4.827554 3.916472 4.667637 18 C 6.667980 4.391131 4.281427 3.673976 4.351637 19 C 10.330419 8.961156 8.939235 8.924433 9.274626 20 C 7.366221 5.365348 5.294164 4.938758 5.488082 21 C 8.345210 6.398597 6.530838 6.145093 6.774879 22 C 9.214911 7.475293 7.596901 7.342413 7.890610 23 C 9.213324 7.668122 7.634496 7.542102 7.939758 24 C 8.334170 6.830283 6.609492 6.601391 6.880617 25 C 7.367834 5.636523 5.356530 5.241278 5.570731 26 C 3.313423 2.514659 1.525440 2.537088 3.000437 27 C 3.711263 3.579587 2.535115 3.621904 3.666174 28 C 4.379449 4.715227 3.805638 4.765442 4.658594 29 C 4.705270 5.072306 4.346934 5.118571 5.099410 30 C 4.392319 4.384549 3.843940 4.416956 4.642278 31 C 3.702398 3.103890 2.557425 3.121707 3.620381 32 H 3.128339 4.456548 5.220773 6.623061 7.623290 33 H 1.080486 2.867040 3.580528 4.883181 5.917511 34 H 4.326789 2.644614 1.931328 2.507986 3.107133 35 H 4.933361 2.744571 2.164613 1.092171 2.154604 36 H 8.153314 5.766525 5.886877 4.952379 5.664537 37 H 8.588731 6.547034 6.816560 6.306910 7.048966 38 H 10.049038 8.333772 8.556345 8.272498 8.869302 39 H 8.581018 7.288511 6.952846 7.078240 7.223015 40 H 6.822655 5.152533 4.643037 4.617554 4.797689 41 H 3.979934 3.821845 2.729824 3.865831 3.819176 42 H 5.536003 6.119008 5.429691 6.169034 6.063386 43 H 5.047573 5.061103 4.689136 5.087620 5.353314 44 H 2.737438 1.090178 2.183709 2.824588 4.234391 45 H 3.301973 1.089541 2.177438 2.730616 4.176338 46 H 6.050612 4.215428 2.777056 2.167137 1.091028 47 H 6.849803 4.714548 3.512396 2.173208 1.092111 48 H 5.885031 4.246415 2.832498 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718351 3.028920 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453797 2.418188 25 C 4.158404 3.753228 2.486498 3.719712 1.397670 26 C 3.869847 6.254717 5.768851 10.311373 6.779075 27 C 4.880528 7.249791 6.575019 10.562583 7.396989 28 C 6.130257 8.536180 7.923464 11.900637 8.774650 29 C 6.575741 8.987577 8.560701 12.938534 9.562231 30 C 5.867741 8.211915 7.964558 12.743803 9.100189 31 C 4.528023 6.853842 6.612100 11.496467 7.769604 32 H 6.742744 7.914495 7.011068 8.798014 7.081353 33 H 5.746397 7.658114 7.228181 11.255226 8.074433 34 H 2.474107 4.225378 3.211213 7.113457 3.810175 35 H 2.119766 4.262939 4.330781 9.802261 5.703117 36 H 3.490692 1.079139 2.203808 6.596902 2.931260 37 H 4.821509 2.743974 2.723855 4.582882 2.157279 38 H 6.860837 5.069336 4.645772 2.670527 3.401931 39 H 6.182213 5.870259 4.631731 2.672863 3.401049 40 H 3.778540 4.019623 2.684244 4.593211 2.146479 41 H 4.904319 7.156601 6.307581 9.811072 6.943509 42 H 7.639393 10.053123 9.636627 13.957823 10.632567 43 H 6.506235 8.763135 8.656879 13.628125 9.867355 44 H 3.400099 5.170501 5.022259 9.879283 6.135984 45 H 2.558894 3.944001 3.543075 8.124841 4.482529 46 H 2.770013 4.799529 4.202652 8.595188 5.103898 47 H 2.686099 4.466768 4.388922 9.434115 5.580493 48 H 3.436650 5.700035 5.408256 10.257282 6.537457 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042200 9.084501 9.045276 7.945160 6.735456 27 C 8.719937 9.630804 9.394169 8.181369 7.095178 28 C 10.100126 11.012927 10.754776 9.521497 8.457554 29 C 10.849760 11.861608 11.730234 10.552601 9.408153 30 C 10.321279 11.431539 11.461747 10.378818 9.147422 31 C 8.966271 10.098752 10.187339 9.154924 7.893490 32 H 7.840290 8.276739 8.007388 7.256814 6.763166 33 H 9.082924 10.036284 10.088839 9.190125 8.144383 34 H 5.130292 6.017338 5.859938 4.746421 3.564675 35 H 6.797620 8.066598 8.396717 7.543977 6.170921 36 H 2.929304 4.245968 5.259986 5.268297 4.272714 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285356 9.081957 8.713659 7.448273 6.462975 42 H 11.926876 12.928197 12.768833 11.570978 10.447660 43 H 11.040685 12.203098 12.317361 11.281471 10.017616 44 H 7.090749 8.244608 8.557825 7.787016 6.556633 45 H 5.413422 6.511702 6.812633 6.099620 4.913819 46 H 6.457853 7.445129 7.323695 6.167824 4.937689 47 H 6.776725 7.932037 8.084726 7.119867 5.808031 48 H 7.837839 8.941705 8.944287 7.835647 6.553130 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660996 5.655566 6.493322 7.263104 7.268267 33 H 3.139860 3.619034 4.026048 4.049331 3.616199 34 H 3.201536 3.615002 4.998084 5.879700 5.637723 35 H 2.758639 4.033985 4.985820 5.040572 4.088539 36 H 7.308535 8.324967 9.605881 10.026608 9.206691 37 H 8.337295 9.155004 10.520312 11.155515 10.503041 38 H 10.059583 10.651290 12.034964 12.853460 12.377006 39 H 8.172544 8.225631 9.514301 10.638468 10.605579 40 H 5.921330 6.165156 7.505914 8.506518 8.338101 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726114 3.969144 4.899069 4.952529 4.021212 45 H 3.460109 4.490122 5.708640 6.124916 5.416831 46 H 3.319196 3.651096 4.734071 5.440765 5.224084 47 H 4.011038 4.727884 5.640796 5.965555 5.414581 48 H 2.674015 3.196308 3.933210 4.245553 3.861637 31 32 33 34 35 31 C 0.000000 32 H 6.516415 0.000000 33 H 3.128584 4.158445 0.000000 34 H 4.437025 4.934836 4.911482 0.000000 35 H 2.822062 7.124882 4.814857 3.506072 0.000000 36 H 7.851684 8.718839 8.589436 5.264574 5.207350 37 H 9.126922 8.298030 9.263263 5.657341 6.806057 38 H 11.029192 9.025746 10.875293 7.038959 8.934045 39 H 9.456483 7.310633 9.459398 5.028720 8.083664 40 H 7.142027 6.411342 7.557656 2.781552 5.630645 41 H 3.363022 5.301017 4.159812 3.175948 4.518455 42 H 3.383933 8.049233 4.813675 6.931872 6.047475 43 H 2.131760 8.058626 4.140128 6.556103 4.556139 44 H 2.785533 5.155751 2.705629 3.635895 2.578561 45 H 4.092604 4.583710 3.796959 2.550770 3.021583 46 H 4.245157 7.382245 6.227233 2.679928 3.059485 47 H 4.435591 8.574527 6.848997 3.916098 2.519366 48 H 3.077745 7.890662 5.746814 3.777911 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318213 0.000000 38 H 4.710396 2.458443 0.000000 39 H 6.280024 4.949500 4.293819 0.000000 40 H 4.740669 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831837 10.124651 7.389842 5.487355 42 H 11.088053 12.237934 13.925122 11.616259 9.525937 43 H 9.708411 11.138171 13.116481 11.561497 9.251078 44 H 6.066363 7.098756 9.049580 8.302120 6.116767 45 H 4.852540 5.510576 7.327825 6.672142 4.604503 46 H 5.807933 6.890401 8.470680 6.393421 4.055699 47 H 5.354468 6.961448 8.862523 7.537799 5.147909 48 H 6.693413 8.112303 9.930220 8.103207 5.716280 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458659 5.951098 4.496241 0.000000 45 H 4.572986 7.182440 6.060076 1.771719 0.000000 46 H 3.492026 6.395888 6.057926 4.764048 4.401447 47 H 4.896173 6.880262 5.993619 4.925803 4.822360 48 H 3.557676 5.141860 4.557511 4.424708 4.739387 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308879 0.0724179 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5211485787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= 0.000016 -0.000012 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000053 -0.000006 0.000001 Rot= 1.000000 0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2979. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1652 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2979. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3632 727. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 3 cycles NFock= 3 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 -0.000000048 -0.000000436 -0.000000499 2 9 0.000000085 -0.000000082 -0.000000153 3 9 0.000000747 0.000000837 0.000000380 4 8 0.000000177 0.000000268 0.000000101 5 7 -0.000000396 0.000000347 0.000000425 6 7 -0.000000228 -0.000000055 0.000000383 7 7 -0.000000535 0.000000527 0.000000743 8 7 0.000000004 -0.000000483 -0.000000258 9 7 -0.000000328 -0.000000250 0.000000165 10 6 -0.000000592 0.000000455 0.000000855 11 6 -0.000000232 0.000000255 0.000000469 12 6 -0.000000287 -0.000000041 0.000000113 13 6 0.000000135 0.000000019 0.000000043 14 6 0.000000111 -0.000000185 -0.000000325 15 6 0.000000558 -0.000000017 -0.000000399 16 6 -0.000000030 -0.000000205 -0.000000392 17 6 -0.000000166 -0.000000580 -0.000000538 18 6 -0.000000141 -0.000000373 -0.000000265 19 6 -0.000000489 -0.000000034 -0.000000158 20 6 -0.000000195 -0.000000324 -0.000000245 21 6 -0.000000413 -0.000000553 -0.000000279 22 6 -0.000000353 -0.000000487 -0.000000171 23 6 -0.000000269 -0.000000293 -0.000000023 24 6 -0.000000091 -0.000000144 0.000000027 25 6 0.000000025 -0.000000105 -0.000000083 26 6 0.000000263 0.000000275 0.000000082 27 6 0.000000434 0.000000501 0.000000190 28 6 0.000000547 0.000000613 0.000000306 29 6 0.000000491 0.000000536 0.000000198 30 6 0.000000363 0.000000295 0.000000038 31 6 0.000000229 0.000000135 0.000000014 32 1 -0.000000584 0.000000455 0.000000871 33 1 -0.000000277 0.000000247 0.000000530 34 1 0.000000061 0.000000052 0.000000036 35 1 0.000000114 -0.000000303 -0.000000348 36 1 -0.000000305 -0.000000759 -0.000000616 37 1 -0.000000489 -0.000000658 -0.000000368 38 1 -0.000000590 -0.000000568 -0.000000247 39 1 -0.000000008 0.000000073 0.000000073 40 1 0.000000103 -0.000000020 -0.000000078 41 1 0.000000445 0.000000538 0.000000263 42 1 0.000000638 0.000000645 0.000000236 43 1 0.000000338 0.000000207 -0.000000004 44 1 -0.000000293 -0.000000165 0.000000092 45 1 -0.000000308 -0.000000095 0.000000079 46 1 0.000000579 0.000000055 -0.000000317 47 1 0.000000579 -0.000000179 -0.000000593 48 1 0.000000621 0.000000057 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000871 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000078 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= -4.55D-12 DEPred=-6.25D-11 R= 7.27D-02 Trust test= 7.27D-02 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.55110504D-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: 0.35211 0.64789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 -0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 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2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 -0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 0.00000 1.86977 A3 1.90964 0.00000 -0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 -0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 -0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 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1.89728 -0.00000 -0.00000 0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 0.00000 0.00000 1.89405 A38 1.88901 -0.00000 0.00000 -0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 -0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 -0.00000 -0.00000 0.00000 0.00000 2.11136 A44 2.24314 -0.00000 0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 -0.00000 -0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 -0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 -0.00000 0.00000 -0.00000 0.00000 2.11367 A49 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 0.00000 0.00000 2.07584 A51 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 0.00000 0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 -0.00000 -0.00000 0.00000 0.00000 2.07811 A54 2.09074 -0.00000 0.00000 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0.00000 0.00001 -0.89178 D7 -2.98791 0.00000 0.00001 0.00000 0.00001 -2.98790 D8 0.00233 0.00000 0.00001 -0.00002 -0.00001 0.00232 D9 3.11247 0.00000 0.00001 -0.00001 -0.00000 3.11246 D10 -0.00368 -0.00000 -0.00001 0.00003 0.00001 -0.00366 D11 -3.13854 -0.00000 -0.00000 0.00001 0.00000 -3.13854 D12 -3.11005 -0.00000 -0.00001 0.00001 0.00000 -3.11004 D13 0.03827 -0.00000 0.00000 -0.00001 -0.00001 0.03827 D14 -1.58199 0.00000 0.00001 -0.00000 0.00001 -1.58199 D15 2.55835 0.00000 0.00001 -0.00000 0.00001 2.55835 D16 0.51659 0.00000 0.00001 -0.00000 0.00001 0.51660 D17 1.52096 0.00000 0.00000 0.00001 0.00002 1.52098 D18 -0.62189 0.00000 0.00000 0.00001 0.00002 -0.62187 D19 -2.66364 0.00000 0.00000 0.00001 0.00002 -2.66362 D20 -0.00033 -0.00000 -0.00001 0.00002 0.00001 -0.00032 D21 3.13415 -0.00000 -0.00000 0.00001 0.00000 3.13416 D22 -0.00178 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13614 -0.00000 -0.00000 0.00001 0.00000 -3.13614 D24 0.00320 0.00000 0.00001 -0.00001 -0.00001 0.00319 D25 3.13777 -0.00000 -0.00000 0.00000 0.00000 3.13777 D26 -0.00613 -0.00000 0.00000 -0.00000 0.00000 -0.00613 D27 -3.12042 -0.00000 -0.00000 -0.00000 -0.00000 -3.12042 D28 0.01198 -0.00000 -0.00000 0.00000 0.00000 0.01198 D29 3.13968 -0.00000 -0.00000 0.00000 -0.00000 3.13968 D30 0.89623 0.00000 0.00001 0.00000 0.00001 0.89624 D31 3.01446 0.00000 0.00001 0.00000 0.00001 3.01447 D32 -1.15067 0.00000 0.00001 0.00000 0.00001 -1.15066 D33 3.02706 0.00000 0.00001 0.00000 0.00001 3.02707 D34 -1.13789 0.00000 0.00001 0.00000 0.00001 -1.13788 D35 0.98017 0.00000 0.00001 0.00000 0.00001 0.98018 D36 -1.16551 -0.00000 0.00001 0.00000 0.00001 -1.16550 D37 0.95273 0.00000 0.00001 0.00000 0.00001 0.95274 D38 3.07078 0.00000 0.00001 0.00000 0.00001 3.07079 D39 -1.04190 -0.00000 0.00000 0.00000 0.00001 -1.04190 D40 1.08789 0.00000 0.00000 0.00000 0.00001 1.08789 D41 -3.13039 -0.00000 0.00000 0.00000 0.00001 -3.13039 D42 3.12658 -0.00000 0.00000 0.00000 0.00001 3.12659 D43 -1.02681 0.00000 0.00000 0.00000 0.00001 -1.02681 D44 1.03810 -0.00000 0.00000 0.00000 0.00001 1.03810 D45 1.01736 0.00000 0.00000 0.00000 0.00001 1.01736 D46 -3.13604 0.00000 0.00000 0.00000 0.00001 -3.13603 D47 -1.07113 -0.00000 0.00000 0.00000 0.00001 -1.07113 D48 -0.01728 -0.00000 0.00000 -0.00000 -0.00000 -0.01728 D49 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14011 D50 2.06179 0.00000 0.00000 -0.00000 -0.00000 2.06179 D51 -1.06103 0.00000 -0.00000 0.00000 -0.00000 -1.06103 D52 -2.11156 -0.00000 0.00000 -0.00000 0.00000 -2.11156 D53 1.04880 -0.00000 -0.00000 0.00000 0.00000 1.04880 D54 0.99815 -0.00000 0.00000 0.00000 0.00000 0.99815 D55 3.09382 -0.00000 0.00000 0.00000 0.00000 3.09382 D56 -1.09639 -0.00000 0.00000 0.00000 0.00000 -1.09639 D57 -1.14602 0.00000 0.00000 0.00000 0.00000 -1.14602 D58 0.94964 0.00000 0.00000 0.00000 0.00001 0.94965 D59 3.04262 0.00000 0.00000 0.00000 0.00000 3.04262 D60 3.07459 -0.00000 0.00000 0.00000 0.00000 3.07459 D61 -1.11293 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.01171 D80 3.11074 -0.00000 0.00000 -0.00000 -0.00000 3.11074 D81 -3.12970 0.00000 -0.00000 0.00000 0.00000 -3.12970 D82 0.00539 0.00000 -0.00000 0.00000 -0.00000 0.00539 D83 0.00864 0.00000 -0.00000 0.00000 0.00000 0.00864 D84 -3.13946 -0.00000 -0.00000 0.00000 0.00000 -3.13946 D85 0.00649 -0.00000 -0.00000 0.00000 -0.00000 0.00649 D86 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D87 -3.11616 -0.00000 -0.00000 0.00000 0.00000 -3.11616 D88 0.01612 0.00000 -0.00000 0.00000 0.00000 0.01612 D89 3.14058 0.00000 0.00000 -0.00000 0.00000 3.14058 D90 0.00191 0.00000 -0.00000 0.00000 0.00000 0.00191 D91 0.00825 0.00000 -0.00000 0.00000 0.00000 0.00825 D92 -3.13042 0.00000 -0.00000 0.00000 0.00000 -3.13042 D93 3.13959 -0.00000 -0.00000 0.00000 0.00000 3.13959 D94 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D95 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D96 3.13918 0.00000 0.00000 -0.00000 0.00000 3.13918 D97 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D98 -3.13546 0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D100 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D101 -3.12467 0.00000 -0.00000 0.00000 0.00000 -3.12467 D102 0.01280 -0.00000 -0.00000 0.00000 0.00000 0.01280 D103 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 -0.00000 -0.00000 0.00000 0.00000 -3.13786 D108 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 -0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 -0.00000 -0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 -0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 -0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D120 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 0.00000 0.00000 3.14105 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 0.000022 0.000004 NO Predicted change in Energy=-2.608537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972944 7.928208 6.664836 2 9 0 -2.016159 10.804514 2.820273 3 9 0 2.344731 9.414235 -0.075981 4 8 0 1.087824 8.427464 4.442848 5 7 0 1.127867 11.183917 5.098871 6 7 0 2.113237 10.903748 5.981228 7 7 0 2.743706 12.571478 4.596195 8 7 0 -0.486052 7.382800 6.488525 9 7 0 3.760035 4.253317 12.002155 10 6 0 3.054933 11.759017 5.639450 11 6 0 1.526704 12.177248 4.283545 12 6 0 -0.105709 10.428688 5.104397 13 6 0 -0.056824 9.192873 4.166627 14 6 0 -1.345885 8.330521 4.365781 15 6 0 -1.351017 7.105468 3.440794 16 6 0 -1.469450 7.876119 5.796969 17 6 0 -2.189796 7.236966 8.030573 18 6 0 -0.870082 7.019977 7.764925 19 6 0 2.981398 4.724906 11.288181 20 6 0 0.124259 6.439272 8.684713 21 6 0 -0.111585 6.383536 10.062087 22 6 0 0.818878 5.820930 10.917632 23 6 0 2.013440 5.307990 10.404201 24 6 0 2.263999 5.367330 9.031247 25 6 0 1.324891 5.929118 8.183006 26 6 0 0.055933 9.654895 2.717217 27 6 0 1.166443 9.314378 1.949498 28 6 0 1.262913 9.758382 0.642230 29 6 0 0.289382 10.541637 0.048762 30 6 0 -0.823597 10.889375 0.803621 31 6 0 -0.916902 10.443660 2.108420 32 1 0 3.998577 11.804281 6.164302 33 1 0 0.904295 12.576086 3.495518 34 1 0 0.953505 8.014715 5.316066 35 1 0 -2.208346 8.957929 4.130498 36 1 0 -2.739659 7.013068 8.931717 37 1 0 -1.023505 6.799294 10.475487 38 1 0 0.630537 5.783528 11.984230 39 1 0 3.191727 4.971175 8.635011 40 1 0 1.514464 5.971061 7.117715 41 1 0 1.950167 8.707152 2.381130 42 1 0 0.405459 10.868384 -0.977350 43 1 0 -1.620077 11.499988 0.395493 44 1 0 -0.926495 11.086837 4.818670 45 1 0 -0.258424 10.105042 6.133488 46 1 0 -0.459439 6.501159 3.614693 47 1 0 -2.233427 6.489521 3.626986 48 1 0 -1.363286 7.411821 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895839 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655784 4.232946 4.793053 0.000000 5 N 5.465212 3.901392 5.602823 2.833725 0.000000 6 N 5.932149 5.201288 6.241957 3.090318 1.352036 7 N 7.649792 5.378884 5.653017 4.465234 2.188366 8 N 2.552095 5.244562 7.431877 2.784457 4.357105 9 N 9.344775 12.672394 13.210584 9.039211 10.129998 10 C 7.215387 5.880035 6.218403 4.049768 2.082438 11 C 6.631117 4.071541 5.225790 3.778739 1.345561 12 C 4.111983 3.001381 5.819801 2.422203 1.446413 13 C 4.042793 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993076 5.875741 2.436858 3.846913 15 C 3.701620 3.809252 5.599703 2.949531 5.052507 16 C 1.736779 4.211307 7.169751 2.945722 4.263205 17 C 1.719411 6.317023 9.540370 5.003183 5.931288 18 C 2.541084 6.331335 8.806094 4.104949 5.332732 19 C 8.190889 11.560393 12.310132 8.009566 9.135751 20 C 3.986164 7.617637 9.514760 4.782759 6.031347 21 C 4.702628 8.695765 10.862737 6.098530 7.015227 22 C 6.074933 9.921733 11.666173 6.984925 7.919285 23 C 6.761096 10.196343 11.260782 6.791583 7.966007 24 C 6.291548 9.298330 9.966222 5.639257 7.112458 25 C 4.977207 7.980665 9.022027 4.504077 6.096197 26 C 5.266805 2.371879 3.619182 2.355671 3.026421 27 C 6.425761 3.620458 2.345400 2.647564 3.662679 28 C 7.587081 4.073153 1.343353 4.030719 4.681029 29 C 7.825932 3.614677 2.347564 4.941177 5.159378 30 C 6.909562 2.344417 3.603893 4.791505 4.726959 31 C 5.596046 1.358424 4.058273 3.678795 3.697548 32 H 7.992283 6.954072 6.883942 4.778993 3.124255 33 H 6.832300 3.481878 4.982747 4.259364 2.135149 34 H 4.152550 4.778165 5.741806 0.975147 3.181417 35 H 2.840388 2.272334 6.215561 3.353162 4.125904 36 H 2.455739 7.228296 10.618627 6.066307 6.858895 37 H 4.426717 8.696520 11.380527 6.595557 7.263698 38 H 6.773529 10.779305 12.710987 8.004496 8.764685 39 H 7.115392 9.744799 9.815273 5.826369 7.440562 40 H 4.916539 7.368553 8.018358 3.656617 5.603485 41 H 6.572208 4.508162 2.587091 2.252231 3.767845 42 H 8.857835 4.504470 2.586076 5.983499 6.127144 43 H 7.341153 2.553453 4.504704 5.757970 5.456451 44 H 4.192042 2.293614 6.120141 3.357229 2.075655 45 H 3.519880 3.815271 6.768393 2.735857 2.038678 46 H 4.202088 4.644711 5.474528 2.605862 5.162416 47 H 3.441691 4.395129 6.574607 3.930898 5.958364 48 H 4.593704 3.481201 4.884394 3.352517 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405761 6.398018 0.000000 9 N 9.120951 11.183603 7.630403 0.000000 10 C 1.317228 1.358431 5.693047 9.864924 0.000000 11 C 2.201806 1.316914 5.647996 11.285096 2.085396 12 C 2.432743 3.601248 3.367181 10.032859 3.470694 13 C 3.305909 4.409362 2.975199 10.018140 4.293872 14 C 4.603987 5.896064 2.478615 10.050286 5.722239 15 C 5.734264 6.926686 3.180210 10.370850 6.775101 16 C 4.694266 6.421755 1.299494 8.886875 5.964206 17 C 6.013417 8.036878 2.302590 7.750878 7.326226 18 C 5.212047 7.342988 1.381418 6.859046 6.510137 19 C 8.191187 10.315419 6.490325 1.156906 9.021768 20 C 5.585374 7.821856 2.466975 5.385415 6.794274 21 C 6.483483 8.736091 3.729491 4.826090 7.647375 22 C 7.202672 9.446450 4.874349 3.504855 8.253486 23 C 7.133383 9.328691 5.087712 2.591600 8.087231 24 C 6.322758 8.473462 4.253274 3.507912 7.278979 25 C 5.496931 7.681093 2.874712 4.829508 6.591695 26 C 4.055355 4.388752 4.436093 11.362548 4.686232 27 C 4.435918 4.483466 5.202355 11.549761 4.812318 28 C 5.526284 5.073470 6.548391 12.868149 5.673278 29 C 6.217051 5.551857 7.214575 13.945322 6.355004 30 C 5.952548 5.471631 6.687910 13.800512 6.259754 31 C 4.938833 4.910875 5.360953 12.572991 5.474834 32 H 2.097375 2.149941 6.306070 9.547487 1.080732 33 H 3.230636 2.143583 6.153160 12.238734 3.144724 34 H 3.183383 4.948446 1.961199 8.168753 4.305853 35 H 5.087975 6.147962 3.317774 10.941570 6.150214 36 H 6.884284 8.930843 3.344343 7.699990 8.181708 37 H 6.847193 9.059584 4.065120 5.629829 8.038642 38 H 8.028143 10.253039 5.831571 3.483623 9.046569 39 H 6.587953 8.618432 4.893812 3.489406 7.420708 40 H 5.097208 7.171792 2.528033 5.643668 6.169177 41 H 4.220466 4.524294 4.955781 10.755297 4.599026 42 H 7.165163 6.279517 8.287543 14.949242 7.182964 43 H 6.744892 6.151146 7.440584 14.702873 7.030070 44 H 3.259606 3.965354 4.086844 10.966450 4.120349 45 H 2.507167 4.178440 2.754717 9.210426 3.736046 46 H 5.621560 6.933416 3.006145 9.654340 6.640446 47 H 6.627318 7.918423 3.469822 10.538769 7.732034 48 H 6.095218 6.952798 4.188049 11.338041 6.996791 11 12 13 14 15 11 C 0.000000 12 C 2.529038 0.000000 13 C 3.380492 1.552108 0.000000 14 C 4.801649 2.546742 1.563646 0.000000 15 C 5.891897 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975744 2.527324 1.506669 2.481832 17 C 7.229037 4.805519 4.827547 3.916472 4.667645 18 C 6.667985 4.391126 4.281426 3.673976 4.351634 19 C 10.330463 8.961169 8.939242 8.924431 9.274610 20 C 7.366240 5.365351 5.294167 4.938758 5.488073 21 C 8.345216 6.398593 6.530836 6.145092 6.774873 22 C 9.214928 7.475293 7.596902 7.342412 7.890601 23 C 9.213362 7.668133 7.634502 7.542101 7.939744 24 C 8.334223 6.830302 6.609503 6.601390 6.880598 25 C 7.367879 5.636540 5.356541 5.241278 5.570714 26 C 3.313430 2.514659 1.525440 2.537089 3.000441 27 C 3.711279 3.579587 2.535115 3.621904 3.666177 28 C 4.379460 4.715227 3.805638 4.765442 4.658599 29 C 4.705271 5.072307 4.346934 5.118572 5.099416 30 C 4.392312 4.384549 3.843940 4.416956 4.642285 31 C 3.702392 3.103891 2.557425 3.121708 3.620387 32 H 3.128339 4.456548 5.220769 6.623063 7.623286 33 H 1.080487 2.867039 3.580540 4.883184 5.917524 34 H 4.326815 2.644618 1.931328 2.507982 3.107120 35 H 4.933359 2.744575 2.164613 1.092171 2.154604 36 H 8.153288 5.766501 5.886869 4.952379 5.664547 37 H 8.588719 6.547019 6.816553 6.306909 7.048965 38 H 10.049046 8.333768 8.556344 8.272497 8.869294 39 H 8.581087 7.288537 6.952861 7.078239 7.222993 40 H 6.822714 5.152558 4.643052 4.617553 4.797667 41 H 3.979959 3.821845 2.729825 3.865832 3.819175 42 H 5.536003 6.119008 5.429691 6.169035 6.063393 43 H 5.047559 5.061103 4.689136 5.087621 5.353322 44 H 2.737433 1.090178 2.183709 2.824584 4.234390 45 H 3.301971 1.089541 2.177438 2.730620 4.176339 46 H 6.050629 4.215427 2.777058 2.167138 1.091028 47 H 6.849810 4.714548 3.512396 2.173207 1.092111 48 H 5.885038 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718351 3.028919 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452563 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453797 2.418188 25 C 4.158404 3.753228 2.486497 3.719712 1.397670 26 C 3.869846 6.254712 5.768851 10.311380 6.779078 27 C 4.880528 7.249790 6.575021 10.562591 7.396993 28 C 6.130257 8.536179 7.923465 11.900645 8.774654 29 C 6.575740 8.987573 8.560701 12.938541 9.562234 30 C 5.867740 8.211908 7.964556 12.743810 9.100191 31 C 4.528021 6.853834 6.612098 11.496474 7.769606 32 H 6.742752 7.914498 7.011090 8.798088 7.081393 33 H 5.746393 7.658088 7.228180 11.255265 8.074446 34 H 2.474104 4.225374 3.211212 7.113463 3.810178 35 H 2.119766 4.262939 4.330782 9.802263 5.703119 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821509 2.743974 2.723855 4.582882 2.157278 38 H 6.860837 5.069336 4.645773 2.670526 3.401931 39 H 6.182213 5.870259 4.631731 2.672863 3.401049 40 H 3.778539 4.019622 2.684243 4.593211 2.146479 41 H 4.904321 7.156602 6.307584 9.811080 6.943514 42 H 7.639393 10.053119 9.636628 13.957830 10.632570 43 H 6.506233 8.763127 8.656877 13.628132 9.867357 44 H 3.400085 5.170469 5.022245 9.879290 6.135979 45 H 2.558892 3.943981 3.543068 8.124849 4.482529 46 H 2.770012 4.799536 4.202645 8.595165 5.103884 47 H 2.686102 4.466783 4.388921 9.434096 5.580485 48 H 3.436651 5.700043 5.408252 10.257264 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042199 9.084502 9.045282 7.945171 6.735466 27 C 8.719937 9.630805 9.394176 8.181381 7.095189 28 C 10.100126 11.012928 10.754783 9.521509 8.457565 29 C 10.849758 11.861609 11.730241 10.552612 9.408163 30 C 10.321277 11.431539 11.461753 10.378828 9.147430 31 C 8.966269 10.098752 10.187345 9.154933 7.893499 32 H 7.840321 8.276782 8.007453 7.256892 6.763232 33 H 9.082924 10.036294 10.088871 9.190172 8.144423 34 H 5.130291 6.017339 5.859944 4.746432 3.564686 35 H 6.797622 8.066601 8.396719 7.543979 6.170922 36 H 2.929304 4.245968 5.259986 5.268297 4.272713 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285356 9.081958 8.713666 7.448286 6.462988 42 H 11.926875 12.928198 12.768840 11.570989 10.447670 43 H 11.040683 12.203099 12.317366 11.281480 10.017624 44 H 7.090736 8.244601 8.557829 7.787029 6.556642 45 H 5.413414 6.511699 6.812639 6.099635 4.913832 46 H 6.457843 7.445114 7.323674 6.167799 4.937666 47 H 6.776723 7.932030 8.084710 7.119845 5.808011 48 H 7.837833 8.941695 8.944272 7.835628 6.553113 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660980 5.655543 6.493291 7.263072 7.268240 33 H 3.139877 3.619067 4.026079 4.049349 3.616202 34 H 3.201536 3.615002 4.998084 5.879701 5.637723 35 H 2.758637 4.033983 4.985817 5.040569 4.088536 36 H 7.308528 8.324965 9.605879 10.026603 9.206682 37 H 8.337289 9.154999 10.520306 11.155509 10.503034 38 H 10.059581 10.651289 12.034963 12.853458 12.377004 39 H 8.172559 8.225647 9.514317 10.638484 10.605593 40 H 5.921345 6.165173 7.505930 8.506532 8.338113 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726119 3.969150 4.899076 4.952537 4.021219 45 H 3.460110 4.490120 5.708639 6.124916 5.416834 46 H 3.319204 3.651105 4.734082 5.440777 5.224096 47 H 4.011040 4.727886 5.640799 5.965559 5.414585 48 H 2.674017 3.196306 3.933212 4.245559 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516395 0.000000 33 H 3.128585 4.158445 0.000000 34 H 4.437025 4.934853 4.911509 0.000000 35 H 2.822060 7.124884 4.814851 3.506070 0.000000 36 H 7.851674 8.718837 8.589402 5.264569 5.207349 37 H 9.126915 8.298043 9.263244 5.657335 6.806059 38 H 11.029190 9.025782 10.875294 7.038958 8.934047 39 H 9.456497 7.310729 9.459461 5.028735 8.083665 40 H 7.142039 6.411417 7.557709 2.781571 5.630645 41 H 3.363022 5.300998 4.159851 3.175949 4.518453 42 H 3.383933 8.049198 4.813692 6.931872 6.047472 43 H 2.131760 8.058599 4.140120 6.556103 4.556137 44 H 2.785539 5.155752 2.705621 3.635895 2.578560 45 H 4.092607 4.583712 3.796954 2.550768 3.021595 46 H 4.245167 7.382243 6.227255 2.679913 3.059485 47 H 4.435595 8.574527 6.849004 3.916088 2.519364 48 H 3.077754 7.890650 5.746829 3.777896 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318212 0.000000 38 H 4.710396 2.458443 0.000000 39 H 6.280024 4.949500 4.293819 0.000000 40 H 4.740669 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831833 10.124650 7.389860 5.487374 42 H 11.088048 12.237928 13.925120 11.616275 9.525951 43 H 9.708400 11.138164 13.116479 11.561510 9.251089 44 H 6.066326 7.098733 9.049569 8.302140 6.116784 45 H 4.852516 5.510560 7.327818 6.672162 4.604523 46 H 5.807942 6.890395 8.470667 6.393392 4.055670 47 H 5.354488 6.961453 8.862519 7.537770 5.147881 48 H 6.693423 8.112302 9.930212 8.103184 5.716259 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458665 5.951106 4.496248 0.000000 45 H 4.572982 7.182440 6.060080 1.771719 0.000000 46 H 3.492032 6.395901 6.057939 4.764047 4.401444 47 H 4.896173 6.880266 5.993625 4.925799 4.822363 48 H 3.557669 5.141866 4.557523 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208065518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000015 0.000008 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3518 3341. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3304 3031. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000205 -0.000000636 -0.000000577 2 9 0.000000047 -0.000000093 -0.000000142 3 9 0.000000716 0.000000819 0.000000372 4 8 0.000000322 0.000000242 0.000000072 5 7 -0.000001203 0.000001249 0.000001526 6 7 0.000000256 -0.000000916 -0.000000812 7 7 -0.000000548 0.000000834 0.000001337 8 7 -0.000000107 -0.000000183 -0.000000246 9 7 -0.000000424 -0.000000102 0.000000037 10 6 -0.000000623 0.000000979 0.000001288 11 6 0.000000103 -0.000001193 -0.000000614 12 6 -0.000000195 0.000000364 0.000000298 13 6 0.000000121 0.000000116 0.000000076 14 6 0.000000247 -0.000000006 -0.000000259 15 6 0.000000400 -0.000000046 -0.000000389 16 6 0.000000028 -0.000000367 -0.000000222 17 6 -0.000000163 -0.000000615 -0.000000566 18 6 -0.000000084 -0.000000423 -0.000000296 19 6 -0.000000199 -0.000000308 0.000000170 20 6 -0.000000219 -0.000000318 -0.000000304 21 6 -0.000000398 -0.000000574 -0.000000263 22 6 -0.000000606 -0.000000394 -0.000000188 23 6 -0.000000250 -0.000000256 -0.000000079 24 6 -0.000000143 -0.000000016 -0.000000174 25 6 0.000000039 -0.000000120 -0.000000131 26 6 0.000000327 0.000000248 0.000000077 27 6 0.000000428 0.000000417 0.000000242 28 6 0.000000527 0.000000636 0.000000289 29 6 0.000000536 0.000000514 0.000000142 30 6 0.000000377 0.000000294 0.000000099 31 6 0.000000244 0.000000215 -0.000000024 32 1 -0.000000576 0.000000494 0.000000916 33 1 -0.000000298 0.000000324 0.000000419 34 1 0.000000163 0.000000088 0.000000025 35 1 0.000000084 -0.000000245 -0.000000323 36 1 -0.000000327 -0.000000787 -0.000000628 37 1 -0.000000501 -0.000000720 -0.000000339 38 1 -0.000000605 -0.000000608 -0.000000182 39 1 0.000000082 0.000000091 0.000000067 40 1 0.000000139 -0.000000008 -0.000000033 41 1 0.000000434 0.000000542 0.000000284 42 1 0.000000639 0.000000648 0.000000253 43 1 0.000000319 0.000000234 0.000000016 44 1 -0.000000338 -0.000000177 0.000000057 45 1 -0.000000406 -0.000000185 0.000000044 46 1 0.000000602 0.000000081 -0.000000311 47 1 0.000000608 -0.000000171 -0.000000597 48 1 0.000000634 0.000000037 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001526 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 0.000000883 RMS 0.000000132 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-11 DEPred=-2.61D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-5.05877128D-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: 0.69215 0.30785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 -0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 -0.00000 0.00000 -0.00000 2.04340 R47 2.61401 0.00000 -0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 -0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 -0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 -0.00000 -0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 0.00000 0.00000 -0.00000 -0.00000 1.92415 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 -0.00000 0.00000 0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 -0.00000 -0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 -0.00000 0.00000 0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 0.00000 -0.00000 1.90861 A31 1.90286 0.00000 -0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 -0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.312554D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972946 7.928209 6.664838 2 9 0 -2.016159 10.804515 2.820274 3 9 0 2.344727 9.414228 -0.075982 4 8 0 1.087825 8.427466 4.442850 5 7 0 1.127871 11.183918 5.098867 6 7 0 2.113244 10.903745 5.981219 7 7 0 2.743708 12.571483 4.596194 8 7 0 -0.486053 7.382802 6.488528 9 7 0 3.760036 4.253314 12.002153 10 6 0 3.054933 11.759027 5.639452 11 6 0 1.526714 12.177237 4.283530 12 6 0 -0.105707 10.428692 5.104396 13 6 0 -0.056823 9.192875 4.166629 14 6 0 -1.345886 8.330525 4.365784 15 6 0 -1.351020 7.105473 3.440797 16 6 0 -1.469451 7.876122 5.796972 17 6 0 -2.189798 7.236964 8.030574 18 6 0 -0.870083 7.019977 7.764927 19 6 0 2.981399 4.724904 11.288180 20 6 0 0.124258 6.439271 8.684714 21 6 0 -0.111592 6.383521 10.062087 22 6 0 0.818872 5.820915 10.917631 23 6 0 2.013440 5.307988 10.404201 24 6 0 2.264004 5.367342 9.031249 25 6 0 1.324895 5.929130 8.183008 26 6 0 0.055933 9.654895 2.717219 27 6 0 1.166442 9.314376 1.949499 28 6 0 1.262910 9.758378 0.642230 29 6 0 0.289379 10.541632 0.048762 30 6 0 -0.823598 10.889373 0.803621 31 6 0 -0.916902 10.443660 2.108421 32 1 0 3.998573 11.804297 6.164310 33 1 0 0.904307 12.576070 3.495498 34 1 0 0.953507 8.014718 5.316068 35 1 0 -2.208346 8.957935 4.130502 36 1 0 -2.739662 7.013065 8.931717 37 1 0 -1.023517 6.799267 10.475486 38 1 0 0.630526 5.783501 11.984228 39 1 0 3.191737 4.971197 8.635013 40 1 0 1.514473 5.971084 7.117719 41 1 0 1.950166 8.707150 2.381131 42 1 0 0.405455 10.868377 -0.977351 43 1 0 -1.620078 11.499986 0.395493 44 1 0 -0.926492 11.086841 4.818668 45 1 0 -0.258421 10.105049 6.133489 46 1 0 -0.459442 6.501163 3.614695 47 1 0 -2.233430 6.489526 3.626990 48 1 0 -1.363290 7.411826 2.393485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895840 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655787 4.232945 4.793052 0.000000 5 N 5.465218 3.901391 5.602821 2.833723 0.000000 6 N 5.932156 5.201287 6.241950 3.090310 1.352036 7 N 7.649799 5.378885 5.653024 4.465237 2.188366 8 N 2.552095 5.244561 7.431878 2.784459 4.357108 9 N 9.344776 12.672394 13.210583 9.039211 10.130001 10 C 7.215394 5.880036 6.218413 4.049773 2.082438 11 C 6.631124 4.071539 5.225774 3.778729 1.345561 12 C 4.111990 3.001380 5.819801 2.422203 1.446413 13 C 4.042796 2.872116 4.880184 1.404410 2.497362 14 C 2.845142 2.993074 5.875740 2.436860 3.846912 15 C 3.701618 3.809248 5.599700 2.949532 5.052505 16 C 1.736779 4.211306 7.169751 2.945724 4.263208 17 C 1.719411 6.317024 9.540370 5.003186 5.931296 18 C 2.541085 6.331335 8.806095 4.104951 5.332739 19 C 8.190890 11.560393 12.310130 8.009565 9.135755 20 C 3.986165 7.617637 9.514760 4.782760 6.031353 21 C 4.702628 8.695770 10.862741 6.098536 7.015243 22 C 6.074934 9.921737 11.666177 6.984929 7.919299 23 C 6.761097 10.196343 11.260781 6.791583 7.966012 24 C 6.291549 9.298325 9.966216 5.639252 7.112453 25 C 4.977207 7.980660 9.022022 4.504072 6.096190 26 C 5.266806 2.371879 3.619181 2.355671 3.026419 27 C 6.425762 3.620458 2.345400 2.647563 3.662676 28 C 7.587081 4.073153 1.343353 4.030719 4.681027 29 C 7.825932 3.614677 2.347564 4.941177 5.159376 30 C 6.909562 2.344417 3.603893 4.791504 4.726958 31 C 5.596047 1.358424 4.058273 3.678794 3.697546 32 H 7.992288 6.954074 6.883958 4.779003 3.124255 33 H 6.832307 3.481876 4.982723 4.259351 2.135149 34 H 4.152553 4.778166 5.741805 0.975147 3.181415 35 H 2.840389 2.272331 6.215560 3.353163 4.125903 36 H 2.455738 7.228297 10.618627 6.066310 6.858904 37 H 4.426717 8.696529 11.380536 6.595567 7.263723 38 H 6.773529 10.779312 12.710993 8.004502 8.764705 39 H 7.115393 9.744791 9.815263 5.826360 7.440549 40 H 4.916540 7.368544 8.018348 3.656606 5.603469 41 H 6.572209 4.508161 2.587091 2.252231 3.767842 42 H 8.857834 4.504470 2.586076 5.983498 6.127142 43 H 7.341153 2.553453 4.504704 5.757969 5.456450 44 H 4.192049 2.293613 6.120140 3.357229 2.075655 45 H 3.519887 3.815270 6.768393 2.735858 2.038678 46 H 4.202087 4.644707 5.474524 2.605863 5.162414 47 H 3.441687 4.395125 6.574604 3.930900 5.958362 48 H 4.593702 3.481196 4.884391 3.352520 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405763 6.398023 0.000000 9 N 9.120954 11.183608 7.630402 0.000000 10 C 1.317228 1.358431 5.693054 9.864931 0.000000 11 C 2.201806 1.316914 5.647996 11.285098 2.085397 12 C 2.432742 3.601248 3.367185 10.032862 3.470694 13 C 3.305904 4.409364 2.975200 10.018139 4.293876 14 C 4.603984 5.896065 2.478615 10.050285 5.722242 15 C 5.734260 6.926688 3.180211 10.370850 6.775107 16 C 4.694268 6.421759 1.299494 8.886875 5.964211 17 C 6.013427 8.036886 2.302590 7.750880 7.326234 18 C 5.212054 7.342995 1.381418 6.859047 6.510145 19 C 8.191191 10.315425 6.490324 1.156906 9.021775 20 C 5.585381 7.821864 2.466975 5.385415 6.794283 21 C 6.483503 8.736109 3.729492 4.826090 7.647395 22 C 7.202689 9.446467 4.874349 3.504855 8.253504 23 C 7.133387 9.328697 5.087712 2.591600 8.087239 24 C 6.322750 8.473457 4.253272 3.507912 7.278976 25 C 5.496923 7.681088 2.874710 4.829508 6.591692 26 C 4.055349 4.388755 4.436094 11.362547 4.686237 27 C 4.435910 4.483471 5.202356 11.549759 4.812325 28 C 5.526277 5.073476 6.548392 12.868148 5.673286 29 C 6.217046 5.551861 7.214575 13.945321 6.355010 30 C 5.952543 5.471634 6.687910 13.800511 6.259758 31 C 4.938829 4.910877 5.360953 12.572990 5.474838 32 H 2.097375 2.149941 6.306078 9.547496 1.080732 33 H 3.230636 2.143583 6.153159 12.238735 3.144724 34 H 3.183377 4.948448 1.961203 8.168752 4.305858 35 H 5.087973 6.147962 3.317774 10.941569 6.150216 36 H 6.884296 8.930852 3.344343 7.699992 8.181717 37 H 6.847222 9.059611 4.065123 5.629829 8.038669 38 H 8.028167 10.253062 5.831572 3.483623 9.046593 39 H 6.587935 8.618418 4.893810 3.489406 7.420696 40 H 5.097186 7.171776 2.528030 5.643668 6.169163 41 H 4.220457 4.524299 4.955782 10.755295 4.599034 42 H 7.165158 6.279522 8.287542 14.949241 7.182971 43 H 6.744889 6.151148 7.440583 14.702872 7.030074 44 H 3.259608 3.965353 4.086848 10.966453 4.120347 45 H 2.507169 4.178439 2.754723 9.210430 3.736045 46 H 5.621555 6.933419 3.006145 9.654340 6.640452 47 H 6.627314 7.918425 3.469822 10.538768 7.732039 48 H 6.095213 6.952800 4.188050 11.338041 6.996796 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380484 1.552108 0.000000 14 C 4.801644 2.546742 1.563647 0.000000 15 C 5.891888 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975748 2.527325 1.506669 2.481832 17 C 7.229045 4.805526 4.827550 3.916472 4.667643 18 C 6.667991 4.391131 4.281428 3.673976 4.351633 19 C 10.330465 8.961172 8.939242 8.924431 9.274609 20 C 7.366245 5.365356 5.294168 4.938758 5.488072 21 C 8.345234 6.398605 6.530842 6.145094 6.774871 22 C 9.214944 7.475304 7.596906 7.342413 7.890600 23 C 9.213365 7.668136 7.634502 7.542100 7.939743 24 C 8.334213 6.830298 6.609498 6.601388 6.880599 25 C 7.367870 5.636535 5.356535 5.241275 5.570715 26 C 3.313418 2.514658 1.525440 2.537088 3.000439 27 C 3.711263 3.579587 2.535115 3.621904 3.666175 28 C 4.379445 4.715227 3.805638 4.765442 4.658596 29 C 4.705259 5.072306 4.346934 5.118571 5.099412 30 C 4.392303 4.384548 3.843940 4.416955 4.642281 31 C 3.702384 3.103890 2.557425 3.121707 3.620384 32 H 3.128339 4.456548 5.220775 6.623068 7.623295 33 H 1.080487 2.867039 3.580531 4.883177 5.917510 34 H 4.326808 2.644619 1.931329 2.507984 3.107123 35 H 4.933356 2.744575 2.164613 1.092171 2.154603 36 H 8.153299 5.766508 5.886871 4.952379 5.664545 37 H 8.588747 6.547039 6.816563 6.306912 7.048963 38 H 10.049068 8.333782 8.556350 8.272498 8.869292 39 H 8.581068 7.288528 6.952853 7.078236 7.222994 40 H 6.822692 5.152545 4.643042 4.617549 4.797670 41 H 3.979942 3.821845 2.729825 3.865832 3.819174 42 H 5.535991 6.119008 5.429691 6.169033 6.063388 43 H 5.047554 5.061102 4.689136 5.087619 5.353318 44 H 2.737436 1.090178 2.183709 2.824584 4.234389 45 H 3.301973 1.089541 2.177438 2.730621 4.176340 46 H 6.050618 4.215427 2.777057 2.167137 1.091028 47 H 6.849802 4.714548 3.512396 2.173207 1.092111 48 H 5.885027 4.246415 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718352 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540145 4.932868 3.762616 2.453798 2.418188 25 C 4.158403 3.753229 2.486497 3.719713 1.397670 26 C 3.869846 6.254713 5.768852 10.311379 6.779079 27 C 4.880529 7.249791 6.575021 10.562589 7.396993 28 C 6.130257 8.536179 7.923466 11.900644 8.774654 29 C 6.575740 8.987574 8.560702 12.938540 9.562234 30 C 5.867739 8.211909 7.964557 12.743809 9.100191 31 C 4.528021 6.853835 6.612099 11.496474 7.769606 32 H 6.742758 7.914506 7.011100 8.798097 7.081403 33 H 5.746392 7.658097 7.228185 11.255266 8.074451 34 H 2.474107 4.225377 3.211215 7.113463 3.810180 35 H 2.119766 4.262939 4.330782 9.802263 5.703119 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821511 2.743972 2.723855 4.582882 2.157279 38 H 6.860838 5.069335 4.645773 2.670527 3.401931 39 H 6.182211 5.870261 4.631731 2.672863 3.401049 40 H 3.778537 4.019624 2.684243 4.593211 2.146479 41 H 4.904321 7.156603 6.307585 9.811078 6.943514 42 H 7.639392 10.053119 9.636628 13.957829 10.632570 43 H 6.506232 8.763127 8.656877 13.628131 9.867357 44 H 3.400088 5.170477 5.022251 9.879294 6.135984 45 H 2.558896 3.943990 3.543076 8.124853 4.482535 46 H 2.770012 4.799534 4.202645 8.595165 5.103884 47 H 2.686101 4.466780 4.388919 9.434096 5.580483 48 H 3.436651 5.700041 5.408252 10.257264 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042204 9.084506 9.045282 7.945166 6.735461 27 C 8.719941 9.630809 9.394175 8.181375 7.095184 28 C 10.100130 11.012931 10.754782 9.521503 8.457559 29 C 10.849763 11.861613 11.730240 10.552606 9.408158 30 C 10.321282 11.431543 11.461752 10.378823 9.147425 31 C 8.966274 10.098756 10.187344 9.154929 7.893494 32 H 7.840341 8.276801 8.007463 7.256891 6.763231 33 H 9.082941 10.036309 10.088873 9.190162 8.144412 34 H 5.130297 6.017343 5.859944 4.746427 3.564681 35 H 6.797624 8.066602 8.396718 7.543977 6.170920 36 H 2.929302 4.245967 5.259987 5.268300 4.272716 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285360 9.081962 8.713665 7.448281 6.462982 42 H 11.926880 12.928201 12.768839 11.570983 10.447665 43 H 11.040687 12.203102 12.317366 11.281475 10.017618 44 H 7.090749 8.244612 8.557833 7.787026 6.556638 45 H 5.413429 6.511711 6.812644 6.099632 4.913829 46 H 6.457841 7.445113 7.323674 6.167800 4.937668 47 H 6.776718 7.932026 8.084708 7.119847 5.808013 48 H 7.837832 8.941694 8.944272 7.835629 6.553114 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660988 5.655556 6.493305 7.263083 7.268247 33 H 3.139860 3.619044 4.026056 4.049329 3.616187 34 H 3.201536 3.615002 4.998084 5.879700 5.637723 35 H 2.758637 4.033983 4.985817 5.040568 4.088535 36 H 7.308530 8.324966 9.605880 10.026603 9.206683 37 H 8.337298 9.155008 10.520315 11.155518 10.503043 38 H 10.059588 10.651295 12.034969 12.853465 12.377010 39 H 8.172550 8.225638 9.514308 10.638474 10.605584 40 H 5.921335 6.165162 7.505920 8.506522 8.338104 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899075 4.952535 4.021217 45 H 3.460109 4.490120 5.708639 6.124916 5.416833 46 H 3.319202 3.651101 4.734078 5.440772 5.224091 47 H 4.011038 4.727884 5.640796 5.965555 5.414581 48 H 2.674015 3.196305 3.933208 4.245554 3.861641 31 32 33 34 35 31 C 0.000000 32 H 6.516400 0.000000 33 H 3.128572 4.158446 0.000000 34 H 4.437025 4.934861 4.911499 0.000000 35 H 2.822059 7.124886 4.814847 3.506072 0.000000 36 H 7.851675 8.718846 8.589413 5.264573 5.207349 37 H 9.126925 8.298070 9.263272 5.657345 6.806063 38 H 11.029197 9.025807 10.875316 7.038964 8.934050 39 H 9.456488 7.310719 9.459442 5.028726 8.083662 40 H 7.142030 6.411406 7.557687 2.781559 5.630641 41 H 3.363022 5.301013 4.159829 3.175948 4.518453 42 H 3.383933 8.049209 4.813673 6.931872 6.047471 43 H 2.131760 8.058604 4.140110 6.556103 4.556135 44 H 2.785537 5.155750 2.705625 3.635896 2.578559 45 H 4.092606 4.583710 3.796957 2.550770 3.021595 46 H 4.245163 7.382254 6.227240 2.679915 3.059485 47 H 4.435592 8.574535 6.848993 3.916090 2.519364 48 H 3.077750 7.890659 5.746812 3.777899 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318207 0.000000 38 H 4.710394 2.458443 0.000000 39 H 6.280028 4.949500 4.293819 0.000000 40 H 4.740672 4.289742 4.949693 2.472887 0.000000 41 H 8.232533 8.831841 10.124656 7.389850 5.487363 42 H 11.088048 12.237937 13.925126 11.616266 9.525941 43 H 9.708401 11.138173 13.116485 11.561502 9.251080 44 H 6.066334 7.098753 9.049584 8.302132 6.116773 45 H 4.852525 5.510581 7.327834 6.672154 4.604512 46 H 5.807941 6.890393 8.470665 6.393395 4.055675 47 H 5.354483 6.961446 8.862513 7.537775 5.147887 48 H 6.693421 8.112301 9.930211 8.103185 5.716261 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951105 4.496246 0.000000 45 H 4.572983 7.182440 6.060078 1.771719 0.000000 46 H 3.492030 6.395896 6.057934 4.764046 4.401446 47 H 4.896172 6.880262 5.993620 4.925799 4.822364 48 H 3.557669 5.141861 4.557517 4.424709 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5207944392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000012 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3189. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3248 384. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3189. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000145 -0.000000603 -0.000000557 2 9 0.000000070 -0.000000027 -0.000000177 3 9 0.000000742 0.000000833 0.000000373 4 8 0.000000150 0.000000140 0.000000136 5 7 0.000000480 -0.000000946 -0.000000910 6 7 -0.000001087 0.000001592 0.000002207 7 7 -0.000000241 -0.000000173 0.000000161 8 7 0.000000013 -0.000000099 -0.000000310 9 7 -0.000000422 -0.000000107 0.000000057 10 6 -0.000000199 -0.000000339 -0.000000015 11 6 -0.000001082 0.000001840 0.000001813 12 6 -0.000000093 -0.000000488 -0.000000217 13 6 -0.000000192 0.000000004 0.000000060 14 6 0.000000261 -0.000000125 -0.000000252 15 6 0.000000457 -0.000000060 -0.000000372 16 6 0.000000161 -0.000000335 -0.000000377 17 6 -0.000000204 -0.000000584 -0.000000520 18 6 -0.000000142 -0.000000456 -0.000000304 19 6 -0.000000166 -0.000000335 0.000000181 20 6 -0.000000196 -0.000000344 -0.000000235 21 6 -0.000000382 -0.000000477 -0.000000321 22 6 -0.000000521 -0.000000405 -0.000000164 23 6 -0.000000346 -0.000000205 -0.000000099 24 6 -0.000000098 -0.000000082 -0.000000152 25 6 -0.000000055 -0.000000160 -0.000000113 26 6 0.000000255 0.000000172 0.000000061 27 6 0.000000471 0.000000445 0.000000173 28 6 0.000000469 0.000000642 0.000000308 29 6 0.000000563 0.000000531 0.000000171 30 6 0.000000381 0.000000299 0.000000061 31 6 0.000000171 0.000000164 -0.000000050 32 1 -0.000000565 0.000000404 0.000000840 33 1 -0.000000237 0.000000312 0.000000586 34 1 0.000000068 0.000000130 0.000000008 35 1 0.000000158 -0.000000234 -0.000000316 36 1 -0.000000310 -0.000000772 -0.000000618 37 1 -0.000000491 -0.000000676 -0.000000358 38 1 -0.000000576 -0.000000580 -0.000000191 39 1 0.000000052 0.000000050 0.000000076 40 1 0.000000119 -0.000000032 -0.000000072 41 1 0.000000444 0.000000535 0.000000268 42 1 0.000000634 0.000000653 0.000000265 43 1 0.000000341 0.000000224 0.000000005 44 1 -0.000000197 -0.000000079 0.000000089 45 1 -0.000000300 -0.000000139 0.000000100 46 1 0.000000586 0.000000056 -0.000000323 47 1 0.000000581 -0.000000199 -0.000000600 48 1 0.000000624 0.000000036 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002207 RMS 0.000000493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001095 RMS 0.000000155 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= 6.05D-11 DEPred=-7.31D-11 R=-8.27D-01 Trust test=-8.27D-01 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-7.59494371D-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= 2.32132171D-03 Quartic linear search produced a step of -0.75415. Iteration 1 RMS(Cart)= 0.00001932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 -0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 -0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 0.00000 2.06379 R28 2.06220 0.00000 -0.00000 0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 -0.00000 -0.00000 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0.00000 1.89795 A21 1.91854 0.00000 -0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 -0.00000 0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 -0.00000 0.00000 1.86680 A24 1.91367 -0.00000 -0.00000 0.00000 0.00000 1.91367 A25 1.91266 0.00000 0.00000 -0.00000 0.00000 1.91266 A26 1.92729 0.00000 0.00000 -0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 -0.00000 0.00000 0.00000 1.88258 A30 1.90861 0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 -0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 -0.00000 0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 -0.00000 0.00000 0.00000 1.89728 A37 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 -0.00000 -0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.834810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972953 7.928178 6.664824 2 9 0 -2.016159 10.804520 2.820279 3 9 0 2.344725 9.414240 -0.075984 4 8 0 1.087822 8.427461 4.442845 5 7 0 1.127872 11.183907 5.098875 6 7 0 2.113239 10.903732 5.981234 7 7 0 2.743719 12.571462 4.596207 8 7 0 -0.486053 7.382802 6.488523 9 7 0 3.760045 4.253349 12.002163 10 6 0 3.054938 11.759000 5.639462 11 6 0 1.526717 12.177234 4.283549 12 6 0 -0.105708 10.428685 5.104398 13 6 0 -0.056826 9.192872 4.166627 14 6 0 -1.345888 8.330521 4.365778 15 6 0 -1.351022 7.105471 3.440788 16 6 0 -1.469454 7.876113 5.796965 17 6 0 -2.189803 7.236939 8.030562 18 6 0 -0.870085 7.019969 7.764919 19 6 0 2.981405 4.724931 11.288187 20 6 0 0.124259 6.439272 8.684710 21 6 0 -0.111581 6.383552 10.062086 22 6 0 0.818885 5.820954 10.917634 23 6 0 2.013444 5.308006 10.404203 24 6 0 2.263998 5.367330 9.031248 25 6 0 1.324887 5.929110 8.183004 26 6 0 0.055930 9.654897 2.717218 27 6 0 1.166439 9.314380 1.949496 28 6 0 1.262908 9.758388 0.642229 29 6 0 0.289378 10.541647 0.048765 30 6 0 -0.823599 10.889385 0.803626 31 6 0 -0.916904 10.443666 2.108423 32 1 0 3.998580 11.804261 6.164318 33 1 0 0.904313 12.576074 3.495519 34 1 0 0.953505 8.014715 5.316063 35 1 0 -2.208349 8.957931 4.130498 36 1 0 -2.739668 7.013028 8.931701 37 1 0 -1.023498 6.799317 10.475484 38 1 0 0.630548 5.783564 11.984233 39 1 0 3.191724 4.971170 8.635013 40 1 0 1.514457 5.971042 7.117712 41 1 0 1.950162 8.707151 2.381125 42 1 0 0.405454 10.868396 -0.977346 43 1 0 -1.620078 11.500001 0.395501 44 1 0 -0.926491 11.086838 4.818671 45 1 0 -0.258426 10.105038 6.133489 46 1 0 -0.459445 6.501160 3.614686 47 1 0 -2.233433 6.489525 3.626976 48 1 0 -1.363288 7.411828 2.393477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895848 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655788 4.232946 4.793052 0.000000 5 N 5.465230 3.901394 5.602823 2.833721 0.000000 6 N 5.932164 5.201289 6.241960 3.090314 1.352036 7 N 7.649811 5.378889 5.653018 4.465228 2.188366 8 N 2.552095 5.244559 7.431877 2.784456 4.357094 9 N 9.344775 12.672386 13.210585 9.039208 10.129972 10 C 7.215403 5.880039 6.218410 4.049765 2.082438 11 C 6.631137 4.071545 5.225782 3.778730 1.345561 12 C 4.112002 3.001380 5.819801 2.422203 1.446413 13 C 4.042800 2.872116 4.880184 1.404410 2.497362 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701610 3.809252 5.599700 2.949531 5.052505 16 C 1.736779 4.211308 7.169751 2.945723 4.263206 17 C 1.719412 6.317028 9.540370 5.003187 5.931299 18 C 2.541084 6.331334 8.806095 4.104950 5.332729 19 C 8.190889 11.560386 12.310133 8.009563 9.135728 20 C 3.986164 7.617633 9.514761 4.782758 6.031336 21 C 4.702628 8.695755 10.862733 6.098525 7.015205 22 C 6.074934 9.921722 11.666170 6.984919 7.919260 23 C 6.761096 10.196337 11.260783 6.791581 7.965987 24 C 6.291547 9.298329 9.966227 5.639259 7.112447 25 C 4.977205 7.980666 9.022033 4.504081 6.096191 26 C 5.266810 2.371879 3.619181 2.355671 3.026421 27 C 6.425764 3.620458 2.345400 2.647563 3.662678 28 C 7.587083 4.073153 1.343353 4.030719 4.681029 29 C 7.825935 3.614677 2.347564 4.941177 5.159378 30 C 6.909567 2.344417 3.603893 4.791504 4.726960 31 C 5.596052 1.358424 4.058273 3.678795 3.697549 32 H 7.992296 6.954076 6.883953 4.778992 3.124255 33 H 6.832322 3.481884 4.982732 4.259354 2.135149 34 H 4.152556 4.778165 5.741806 0.975147 3.181407 35 H 2.840391 2.272334 6.215560 3.353162 4.125905 36 H 2.455739 7.228303 10.618628 6.066311 6.858910 37 H 4.426718 8.696504 11.380519 6.595548 7.263672 38 H 6.773530 10.779291 12.710981 8.004488 8.764655 39 H 7.115391 9.744802 9.815282 5.826374 7.440555 40 H 4.916537 7.368561 8.018368 3.656628 5.603490 41 H 6.572209 4.508162 2.587091 2.252231 3.767843 42 H 8.857837 4.504470 2.586076 5.983498 6.127145 43 H 7.341158 2.553453 4.504704 5.757970 5.456453 44 H 4.192067 2.293612 6.120138 3.357229 2.075655 45 H 3.519900 3.815268 6.768394 2.735859 2.038678 46 H 4.202076 4.644712 5.474527 2.605862 5.162413 47 H 3.441675 4.395128 6.574603 3.930899 5.958362 48 H 4.593696 3.481201 4.884389 3.352515 5.268173 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405747 6.398006 0.000000 9 N 9.120918 11.183564 7.630403 0.000000 10 C 1.317228 1.358431 5.693034 9.864884 0.000000 11 C 2.201806 1.316914 5.647985 11.285066 2.085397 12 C 2.432742 3.601248 3.367175 10.032845 3.470694 13 C 3.305907 4.409361 2.975196 10.018134 4.293872 14 C 4.603984 5.896063 2.478615 10.050286 5.722238 15 C 5.734261 6.926684 3.180216 10.370860 6.775100 16 C 4.694264 6.421756 1.299494 8.886875 5.964205 17 C 6.013425 8.036888 2.302590 7.750878 7.326234 18 C 5.212041 7.342983 1.381418 6.859046 6.510130 19 C 8.191156 10.315384 6.490325 1.156906 9.021731 20 C 5.585358 7.821841 2.466975 5.385415 6.794257 21 C 6.483456 8.736063 3.729488 4.826090 7.647345 22 C 7.202640 9.446417 4.874346 3.504855 8.253449 23 C 7.133355 9.328661 5.087712 2.591600 8.087199 24 C 6.322741 8.473443 4.253276 3.507912 7.278959 25 C 5.496921 7.681083 2.874715 4.829508 6.591684 26 C 4.055355 4.388754 4.436091 11.362543 4.686236 27 C 4.435919 4.483467 5.202354 11.549759 4.812322 28 C 5.526287 5.073473 6.548391 12.868148 5.673284 29 C 6.217054 5.551861 7.214574 13.945319 6.355011 30 C 5.952550 5.471637 6.687909 13.800507 6.259760 31 C 4.938834 4.910880 5.360951 12.572985 5.474839 32 H 2.097375 2.149941 6.306056 9.547440 1.080732 33 H 3.230636 2.143583 6.153151 12.238707 3.144724 34 H 3.183371 4.948435 1.961200 8.168749 4.305843 35 H 5.087974 6.147964 3.317773 10.941569 6.150215 36 H 6.884296 8.930859 3.344343 7.699989 8.181721 37 H 6.847161 9.059552 4.065114 5.629830 8.038607 38 H 8.028106 10.252999 5.831568 3.483623 9.046526 39 H 6.587941 8.618417 4.893816 3.489406 7.420693 40 H 5.097210 7.171793 2.528040 5.643668 6.169179 41 H 4.220467 4.524292 4.955781 10.755296 4.599029 42 H 7.165166 6.279523 8.287542 14.949240 7.182972 43 H 6.744895 6.151153 7.440582 14.702867 7.030077 44 H 3.259607 3.965355 4.086841 10.966437 4.120349 45 H 2.507167 4.178440 2.754711 9.210412 3.736045 46 H 5.621556 6.933412 3.006151 9.654352 6.640443 47 H 6.627315 7.918422 3.469831 10.538786 7.732033 48 H 6.095214 6.952795 4.188053 11.338050 6.996789 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380488 1.552108 0.000000 14 C 4.801648 2.546743 1.563646 0.000000 15 C 5.891893 3.919459 2.561059 1.535051 0.000000 16 C 5.455924 2.975748 2.527325 1.506669 2.481831 17 C 7.229049 4.805531 4.827552 3.916472 4.667640 18 C 6.667982 4.391126 4.281426 3.673976 4.351635 19 C 10.330435 8.961156 8.939237 8.924432 9.274619 20 C 7.366229 5.365346 5.294165 4.938758 5.488078 21 C 8.345194 6.398578 6.530828 6.145090 6.774878 22 C 9.214901 7.475277 7.596894 7.342410 7.890609 23 C 9.213338 7.668122 7.634498 7.542101 7.939752 24 C 8.334208 6.830298 6.609503 6.601393 6.880607 25 C 7.367872 5.636540 5.356543 5.241281 5.570720 26 C 3.313426 2.514658 1.525440 2.537088 3.000439 27 C 3.711271 3.579587 2.535115 3.621903 3.666174 28 C 4.379454 4.715227 3.805638 4.765442 4.658596 29 C 4.705268 5.072306 4.346934 5.118571 5.099414 30 C 4.392312 4.384548 3.843940 4.416956 4.642284 31 C 3.702393 3.103889 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220770 6.623062 7.623285 33 H 1.080487 2.867040 3.580536 4.883183 5.917519 34 H 4.326803 2.644615 1.931328 2.507984 3.107125 35 H 4.933361 2.744576 2.164613 1.092171 2.154604 36 H 8.153305 5.766516 5.886875 4.952380 5.664540 37 H 8.588693 6.547000 6.816541 6.306903 7.048968 38 H 10.049014 8.333748 8.556333 8.272493 8.869302 39 H 8.581075 7.288537 6.952864 7.078244 7.223002 40 H 6.822716 5.152567 4.643062 4.617559 4.797673 41 H 3.979949 3.821845 2.729825 3.865831 3.819172 42 H 5.536000 6.119007 5.429691 6.169034 6.063391 43 H 5.047562 5.061102 4.689136 5.087621 5.353322 44 H 2.737435 1.090178 2.183709 2.824586 4.234391 45 H 3.301971 1.089541 2.177438 2.730620 4.176339 46 H 6.050622 4.215427 2.777058 2.167137 1.091028 47 H 6.849806 4.714549 3.512395 2.173207 1.092111 48 H 5.885032 4.246414 2.832494 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028922 2.501465 3.717648 1.398531 22 C 5.973392 4.403680 3.772249 2.452564 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793821 24 C 5.540148 4.932864 3.762616 2.453798 2.418187 25 C 4.158406 3.753225 2.486497 3.719713 1.397670 26 C 3.869846 6.254715 5.768851 10.311376 6.779076 27 C 4.880528 7.249792 6.575021 10.562589 7.396992 28 C 6.130257 8.536180 7.923466 11.900644 8.774654 29 C 6.575740 8.987575 8.560701 12.938539 9.562233 30 C 5.867740 8.211911 7.964556 12.743805 9.100189 31 C 4.528022 6.853838 6.612098 11.496469 7.769604 32 H 6.742750 7.914504 7.011082 8.798045 7.081373 33 H 5.746395 7.658103 7.228179 11.255240 8.074437 34 H 2.474107 4.225378 3.211214 7.113460 3.810177 35 H 2.119766 4.262940 4.330782 9.802262 5.703118 36 H 3.490692 1.079139 2.203808 6.596900 2.931259 37 H 4.821504 2.743979 2.723854 4.582883 2.157278 38 H 6.860835 5.069338 4.645772 2.670527 3.401931 39 H 6.182215 5.870256 4.631731 2.672863 3.401049 40 H 3.778543 4.019618 2.684243 4.593211 2.146479 41 H 4.904320 7.156603 6.307584 9.811080 6.943514 42 H 7.639393 10.053121 9.636628 13.957829 10.632570 43 H 6.506233 8.763130 8.656877 13.628127 9.867355 44 H 3.400091 5.170486 5.022249 9.879279 6.135976 45 H 2.558895 3.943995 3.543069 8.124836 4.482523 46 H 2.770010 4.799528 4.202645 8.595176 5.103889 47 H 2.686102 4.466777 4.388925 9.434112 5.580493 48 H 3.436650 5.700039 5.408253 10.257273 6.537452 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042191 9.084494 9.045278 7.945173 6.735470 27 C 8.719931 9.630800 9.394175 8.181384 7.095194 28 C 10.100120 11.012923 10.754782 9.521513 8.457570 29 C 10.849752 11.861603 11.730239 10.552615 9.408167 30 C 10.321269 11.431531 11.461749 10.378830 9.147434 31 C 8.966260 10.098743 10.187340 9.154934 7.893502 32 H 7.840287 8.276741 8.007416 7.256869 6.763218 33 H 9.082905 10.036271 10.088850 9.190160 8.144417 34 H 5.130285 6.017333 5.859941 4.746434 3.564690 35 H 6.797617 8.066597 8.396717 7.543981 6.170925 36 H 2.929309 4.245970 5.259984 5.268292 4.272708 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285352 9.081955 8.713666 7.448290 6.462993 42 H 11.926869 12.928191 12.768838 11.570992 10.447675 43 H 11.040674 12.203090 12.317362 11.281482 10.017627 44 H 7.090724 8.244587 8.557820 7.787027 6.556645 45 H 5.413399 6.511683 6.812628 6.099631 4.913834 46 H 6.457848 7.445122 7.323683 6.167808 4.937672 47 H 6.776734 7.932043 8.084723 7.119857 5.808020 48 H 7.837837 8.941701 8.944279 7.835635 6.553118 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660985 5.655551 6.493301 7.263082 7.268248 33 H 3.139870 3.619054 4.026066 4.049340 3.616199 34 H 3.201537 3.615003 4.998085 5.879701 5.637723 35 H 2.758637 4.033983 4.985817 5.040569 4.088536 36 H 7.308532 8.324967 9.605881 10.026606 9.206687 37 H 8.337277 9.154989 10.520296 11.155498 10.503021 38 H 10.059571 10.651281 12.034955 12.853449 12.376992 39 H 8.172564 8.225654 9.514325 10.638491 10.605599 40 H 5.921354 6.165183 7.505940 8.506542 8.338123 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726117 3.969147 4.899073 4.952532 4.021215 45 H 3.460110 4.490120 5.708639 6.124915 5.416832 46 H 3.319204 3.651104 4.734082 5.440778 5.224097 47 H 4.011037 4.727882 5.640796 5.965556 5.414583 48 H 2.674014 3.196301 3.933207 4.245556 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516401 0.000000 33 H 3.128583 4.158446 0.000000 34 H 4.437025 4.934843 4.911497 0.000000 35 H 2.822060 7.124885 4.814855 3.506072 0.000000 36 H 7.851679 8.718848 8.589421 5.264574 5.207351 37 H 9.126902 8.298004 9.263222 5.657327 6.806051 38 H 11.029178 9.025732 10.875266 7.038950 8.934042 39 H 9.456501 7.310711 9.459452 5.028739 8.083669 40 H 7.142048 6.411417 7.557712 2.781583 5.630651 41 H 3.363022 5.301005 4.159837 3.175949 4.518452 42 H 3.383933 8.049209 4.813684 6.931873 6.047471 43 H 2.131760 8.058607 4.140120 6.556103 4.556137 44 H 2.785535 5.155752 2.705624 3.635894 2.578563 45 H 4.092605 4.583711 3.796956 2.550767 3.021594 46 H 4.245168 7.382241 6.227248 2.679918 3.059485 47 H 4.435593 8.574526 6.849001 3.916094 2.519363 48 H 3.077752 7.890649 5.746822 3.777899 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318227 0.000000 38 H 4.710402 2.458444 0.000000 39 H 6.280017 4.949500 4.293819 0.000000 40 H 4.740661 4.289742 4.949694 2.472887 0.000000 41 H 8.232533 8.831824 10.124644 7.389868 5.487384 42 H 11.088051 12.237917 13.925111 11.616283 9.525961 43 H 9.708405 11.138150 13.116466 11.561515 9.251098 44 H 6.066346 7.098716 9.049550 8.302142 6.116795 45 H 4.852533 5.510539 7.327797 6.672163 4.604533 46 H 5.807932 6.890399 8.470675 6.393402 4.055676 47 H 5.354478 6.961463 8.862534 7.537782 5.147887 48 H 6.693418 8.112303 9.930218 8.103192 5.716265 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458663 5.951102 4.496243 0.000000 45 H 4.572984 7.182439 6.060077 1.771719 0.000000 46 H 3.492030 6.395902 6.057940 4.764048 4.401445 47 H 4.896170 6.880263 5.993622 4.925801 4.822364 48 H 3.557664 5.141863 4.557523 4.424711 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210586913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= 0.000027 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000039 -0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2564. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2564. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1285 224. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000121 -0.000000490 -0.000000501 2 9 0.000000034 -0.000000103 -0.000000182 3 9 0.000000743 0.000000831 0.000000372 4 8 0.000000252 0.000000209 0.000000095 5 7 -0.000000742 0.000000978 0.000000951 6 7 -0.000000036 -0.000000367 0.000000071 7 7 -0.000000603 0.000000706 0.000000890 8 7 -0.000000088 -0.000000452 -0.000000345 9 7 -0.000000372 -0.000000250 0.000000109 10 6 -0.000000680 0.000000609 0.000001037 11 6 -0.000000042 -0.000000419 -0.000000018 12 6 -0.000000146 -0.000000023 0.000000080 13 6 0.000000026 0.000000025 0.000000116 14 6 0.000000225 -0.000000173 -0.000000307 15 6 0.000000415 -0.000000059 -0.000000413 16 6 -0.000000011 -0.000000283 -0.000000330 17 6 -0.000000123 -0.000000484 -0.000000521 18 6 -0.000000128 -0.000000409 -0.000000276 19 6 -0.000000433 -0.000000035 -0.000000085 20 6 -0.000000206 -0.000000293 -0.000000270 21 6 -0.000000423 -0.000000653 -0.000000274 22 6 -0.000000415 -0.000000491 -0.000000212 23 6 -0.000000265 -0.000000311 -0.000000024 24 6 -0.000000137 -0.000000074 -0.000000009 25 6 0.000000134 -0.000000031 -0.000000078 26 6 0.000000311 0.000000260 0.000000089 27 6 0.000000456 0.000000451 0.000000193 28 6 0.000000531 0.000000627 0.000000332 29 6 0.000000493 0.000000519 0.000000147 30 6 0.000000369 0.000000283 0.000000052 31 6 0.000000244 0.000000195 0.000000001 32 1 -0.000000568 0.000000481 0.000000895 33 1 -0.000000233 0.000000269 0.000000503 34 1 0.000000111 0.000000122 -0.000000005 35 1 0.000000129 -0.000000235 -0.000000295 36 1 -0.000000310 -0.000000745 -0.000000608 37 1 -0.000000517 -0.000000708 -0.000000350 38 1 -0.000000616 -0.000000611 -0.000000234 39 1 0.000000028 0.000000097 0.000000073 40 1 0.000000129 -0.000000001 -0.000000051 41 1 0.000000450 0.000000566 0.000000289 42 1 0.000000637 0.000000639 0.000000250 43 1 0.000000318 0.000000203 0.000000007 44 1 -0.000000261 -0.000000140 0.000000096 45 1 -0.000000366 -0.000000147 0.000000052 46 1 0.000000585 0.000000082 -0.000000339 47 1 0.000000603 -0.000000188 -0.000000589 48 1 0.000000619 0.000000025 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001037 RMS 0.000000397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000089 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= -5.55D-11 DEPred=-8.83D-11 R= 6.28D-01 Trust test= 6.28D-01 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.29878357D-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= 2.32132168D-03 Quartic linear search produced a step of -0.22509. 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 3.28204 0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 -0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 -0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 -0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 0.00000 0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 -0.00000 0.00000 0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 0.00000 1.92950 A13 2.14561 0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 -0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 -0.00000 -0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 -0.00000 -0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 -0.00000 -0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 0.00000 -0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 -0.00000 -0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 -0.00000 -0.00000 -0.00000 1.93363 A29 1.88258 -0.00000 -0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 0.00000 -0.00000 0.00000 0.00000 1.90286 A32 1.88928 0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 -0.00000 -0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 0.00000 -0.00000 0.00000 1.88901 A39 1.98293 0.00000 -0.00000 0.00000 0.00000 1.98293 A40 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 -0.00000 -0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 -0.00000 -0.00000 0.00000 -0.00000 2.11136 A44 2.24314 -0.00000 0.00000 -0.00000 0.00000 2.24314 A45 1.99026 -0.00000 -0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 -0.00000 0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 0.00000 -0.00000 2.07584 A51 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 0.00000 0.00000 -0.00000 0.00000 2.09684 A53 2.07811 -0.00000 -0.00000 0.00000 -0.00000 2.07811 A54 2.09074 -0.00000 0.00000 -0.00000 0.00000 2.09074 A55 2.10104 -0.00000 -0.00000 0.00000 -0.00000 2.10104 A56 2.09137 0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A58 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09651 A59 2.09294 0.00000 -0.00000 0.00000 -0.00000 2.09294 A60 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A61 2.09133 0.00000 0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 -0.00000 -0.00000 0.00000 0.00000 2.10009 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08219 0.00000 0.00000 -0.00000 -0.00000 2.08219 A65 2.09403 -0.00000 -0.00000 0.00000 0.00000 2.09403 A66 2.10458 -0.00000 0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 0.00000 -0.00000 0.00000 0.00000 2.13567 A68 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A69 2.09205 -0.00000 -0.00000 0.00000 0.00000 2.09205 A70 2.08900 -0.00000 -0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A73 2.07425 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 0.00000 -0.00000 -0.00000 -0.00000 2.13868 A75 2.06294 -0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09652 0.00000 -0.00000 -0.00000 -0.00000 2.09652 A77 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A78 2.07881 0.00000 -0.00000 0.00000 0.00000 2.07881 A79 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A80 2.08037 -0.00000 -0.00000 -0.00000 -0.00000 2.08037 A81 2.07909 0.00000 -0.00000 0.00000 0.00000 2.07909 A82 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A84 3.14007 0.00000 -0.00000 0.00000 0.00000 3.14007 A85 3.14369 0.00000 0.00000 0.00000 0.00000 3.14369 D1 -0.00060 -0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D2 3.11414 -0.00000 0.00000 -0.00000 -0.00000 3.11414 D3 0.00716 -0.00000 -0.00000 0.00000 0.00000 0.00716 D4 -3.11222 0.00000 -0.00000 0.00000 0.00000 -3.11222 D5 1.22001 -0.00000 0.00000 0.00000 0.00000 1.22001 D6 -0.89178 0.00000 0.00000 0.00000 0.00000 -0.89178 D7 -2.98791 0.00000 0.00000 0.00000 0.00000 -2.98790 D8 0.00233 0.00000 0.00001 -0.00000 0.00000 0.00233 D9 3.11247 0.00000 0.00000 0.00000 0.00000 3.11247 D10 -0.00367 -0.00000 -0.00001 0.00000 -0.00000 -0.00367 D11 -3.13854 -0.00000 -0.00000 0.00000 -0.00000 -3.13854 D12 -3.11005 -0.00000 -0.00000 -0.00000 -0.00000 -3.11005 D13 0.03827 0.00000 0.00000 -0.00000 -0.00000 0.03827 D14 -1.58199 -0.00000 0.00000 -0.00000 -0.00000 -1.58199 D15 2.55835 -0.00000 0.00000 -0.00000 -0.00000 2.55835 D16 0.51660 0.00000 0.00000 -0.00000 -0.00000 0.51660 D17 1.52097 -0.00000 -0.00000 0.00000 -0.00000 1.52097 D18 -0.62187 -0.00000 -0.00000 0.00000 -0.00000 -0.62188 D19 -2.66363 -0.00000 -0.00000 0.00000 0.00000 -2.66363 D20 -0.00033 -0.00000 -0.00000 0.00000 -0.00000 -0.00033 D21 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D22 -0.00178 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13614 -0.00000 -0.00000 0.00000 -0.00000 -3.13614 D24 0.00320 0.00000 0.00000 -0.00000 0.00000 0.00320 D25 3.13777 -0.00000 -0.00000 0.00000 0.00000 3.13777 D26 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00613 D27 -3.12042 0.00000 -0.00000 0.00000 0.00000 -3.12042 D28 0.01198 -0.00000 -0.00000 -0.00000 -0.00000 0.01198 D29 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D30 0.89624 -0.00000 0.00000 -0.00000 -0.00000 0.89623 D31 3.01447 0.00000 0.00000 -0.00000 -0.00000 3.01447 D32 -1.15066 0.00000 0.00000 -0.00000 -0.00000 -1.15066 D33 3.02707 -0.00000 0.00000 -0.00000 -0.00000 3.02706 D34 -1.13788 0.00000 0.00000 -0.00000 -0.00000 -1.13789 D35 0.98017 0.00000 0.00000 -0.00000 -0.00000 0.98017 D36 -1.16550 -0.00000 0.00000 -0.00000 -0.00000 -1.16551 D37 0.95273 0.00000 0.00000 -0.00000 -0.00000 0.95273 D38 3.07079 -0.00000 0.00000 -0.00000 -0.00000 3.07078 D39 -1.04190 -0.00000 -0.00000 -0.00000 -0.00000 -1.04190 D40 1.08789 -0.00000 0.00000 -0.00000 -0.00000 1.08789 D41 -3.13039 -0.00000 -0.00000 -0.00000 -0.00000 -3.13039 D42 3.12659 -0.00000 -0.00000 -0.00000 -0.00000 3.12659 D43 -1.02681 -0.00000 -0.00000 -0.00000 -0.00000 -1.02681 D44 1.03810 -0.00000 -0.00000 -0.00000 -0.00000 1.03810 D45 1.01736 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 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=-2.518059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972944 7.928203 6.664837 2 9 0 -2.016165 10.804506 2.820265 3 9 0 2.344735 9.414234 -0.075978 4 8 0 1.087825 8.427473 4.442852 5 7 0 1.127865 11.183922 5.098871 6 7 0 2.113228 10.903757 5.981237 7 7 0 2.743707 12.571484 4.596205 8 7 0 -0.486050 7.382806 6.488527 9 7 0 3.760034 4.253299 12.002148 10 6 0 3.054924 11.759030 5.639467 11 6 0 1.526711 12.177245 4.283540 12 6 0 -0.105713 10.428697 5.104393 13 6 0 -0.056825 9.192878 4.166628 14 6 0 -1.345885 8.330525 4.365783 15 6 0 -1.351017 7.105472 3.440797 16 6 0 -1.469449 7.876123 5.796972 17 6 0 -2.189794 7.236961 8.030573 18 6 0 -0.870079 7.019979 7.764926 19 6 0 2.981398 4.724894 11.288176 20 6 0 0.124262 6.439272 8.684713 21 6 0 -0.111575 6.383548 10.062089 22 6 0 0.818887 5.820938 10.917632 23 6 0 2.013441 5.307983 10.404197 24 6 0 2.263993 5.367312 9.031242 25 6 0 1.324886 5.929104 8.183002 26 6 0 0.055933 9.654895 2.717217 27 6 0 1.166446 9.314380 1.949500 28 6 0 1.262915 9.758380 0.642231 29 6 0 0.289381 10.541628 0.048759 30 6 0 -0.823600 10.889365 0.803614 31 6 0 -0.916905 10.443655 2.108415 32 1 0 3.998562 11.804299 6.164329 33 1 0 0.904310 12.576077 3.495503 34 1 0 0.953508 8.014728 5.316072 35 1 0 -2.208347 8.957933 4.130501 36 1 0 -2.739658 7.013057 8.931715 37 1 0 -1.023489 6.799318 10.475490 38 1 0 0.630551 5.783544 11.984231 39 1 0 3.191715 4.971146 8.635004 40 1 0 1.514454 5.971039 7.117710 41 1 0 1.950172 8.707160 2.381136 42 1 0 0.405458 10.868371 -0.977354 43 1 0 -1.620082 11.499973 0.395483 44 1 0 -0.926496 11.086846 4.818657 45 1 0 -0.258436 10.105056 6.133485 46 1 0 -0.459440 6.501162 3.614698 47 1 0 -2.233428 6.489526 3.626988 48 1 0 -1.363284 7.411824 2.393485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895843 0.000000 3 F 8.713472 5.416505 0.000000 4 O 4.655785 4.232946 4.793052 0.000000 5 N 5.465217 3.901400 5.602823 2.833722 0.000000 6 N 5.932148 5.201295 6.241965 3.090318 1.352036 7 N 7.649797 5.378898 5.653025 4.465231 2.188366 8 N 2.552095 5.244562 7.431875 2.784456 4.357103 9 N 9.344774 12.672401 13.210580 9.039213 10.130009 10 C 7.215387 5.880047 6.218420 4.049770 2.082438 11 C 6.631126 4.071554 5.225781 3.778730 1.345561 12 C 4.111991 3.001382 5.819800 2.422203 1.446413 13 C 4.042796 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993072 5.875742 2.436859 3.846912 15 C 3.701617 3.809243 5.599703 2.949534 5.052507 16 C 1.736779 4.211307 7.169751 2.945722 4.263206 17 C 1.719412 6.317028 9.540369 5.003184 5.931294 18 C 2.541084 6.331337 8.806092 4.104948 5.332734 19 C 8.190888 11.560399 12.310128 8.009567 9.135761 20 C 3.986164 7.617640 9.514757 4.782758 6.031350 21 C 4.702628 8.695766 10.862730 6.098525 7.015221 22 C 6.074934 9.921735 11.666167 6.984921 7.919283 23 C 6.761095 10.196348 11.260778 6.791584 7.966015 24 C 6.291546 9.298337 9.966220 5.639262 7.112474 25 C 4.977205 7.980671 9.022027 4.504083 6.096212 26 C 5.266808 2.371879 3.619181 2.355671 3.026423 27 C 6.425763 3.620458 2.345400 2.647563 3.662678 28 C 7.587083 4.073153 1.343352 4.030719 4.681031 29 C 7.825934 3.614677 2.347564 4.941176 5.159383 30 C 6.909565 2.344417 3.603893 4.791504 4.726966 31 C 5.596050 1.358424 4.058273 3.678794 3.697554 32 H 7.992279 6.954084 6.883966 4.778999 3.124255 33 H 6.832314 3.481893 4.982725 4.259351 2.135149 34 H 4.152552 4.778166 5.741805 0.975147 3.181410 35 H 2.840389 2.272330 6.215564 3.353162 4.125903 36 H 2.455739 7.228303 10.618627 6.066308 6.858903 37 H 4.426718 8.696517 11.380518 6.595548 7.263684 38 H 6.773530 10.779307 12.710979 8.004490 8.764679 39 H 7.115390 9.744809 9.815274 5.826378 7.440585 40 H 4.916536 7.368562 8.018361 3.656630 5.603509 41 H 6.572210 4.508162 2.587091 2.252230 3.767841 42 H 8.857837 4.504470 2.586076 5.983498 6.127150 43 H 7.341156 2.553453 4.504704 5.757969 5.456460 44 H 4.192059 2.293614 6.120133 3.357229 2.075654 45 H 3.519884 3.815268 6.768394 2.735863 2.038678 46 H 4.202082 4.644705 5.474530 2.605867 5.162417 47 H 3.441686 4.395118 6.574607 3.930902 5.958363 48 H 4.593702 3.481190 4.884393 3.352519 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405755 6.398014 0.000000 9 N 9.120961 11.183609 7.630403 0.000000 10 C 1.317228 1.358431 5.693042 9.864932 0.000000 11 C 2.201806 1.316914 5.647993 11.285104 2.085397 12 C 2.432742 3.601248 3.367185 10.032874 3.470694 13 C 3.305910 4.409364 2.975199 10.018144 4.293876 14 C 4.603984 5.896065 2.478615 10.050286 5.722240 15 C 5.734265 6.926689 3.180211 10.370846 6.775106 16 C 4.694262 6.421755 1.299494 8.886875 5.964203 17 C 6.013416 8.036881 2.302590 7.750877 7.326224 18 C 5.212043 7.342986 1.381418 6.859046 6.510132 19 C 8.191195 10.315423 6.490325 1.156906 9.021773 20 C 5.585373 7.821854 2.466975 5.385414 6.794271 21 C 6.483470 8.736078 3.729489 4.826090 7.647359 22 C 7.202664 9.446441 4.874347 3.504855 8.253473 23 C 7.133388 9.328693 5.087712 2.591600 8.087233 24 C 6.322775 8.473475 4.253275 3.507911 7.278995 25 C 5.496947 7.681105 2.874714 4.829507 6.591710 26 C 4.055360 4.388760 4.436092 11.362550 4.686243 27 C 4.435923 4.483472 5.202354 11.549760 4.812330 28 C 5.526292 5.073481 6.548390 12.868148 5.673294 29 C 6.217061 5.551873 7.214573 13.945323 6.355023 30 C 5.952557 5.471649 6.687909 13.800515 6.259771 31 C 4.938840 4.910889 5.360953 12.572995 5.474848 32 H 2.097375 2.149941 6.306064 9.547493 1.080732 33 H 3.230636 2.143583 6.153158 12.238742 3.144724 34 H 3.183376 4.948439 1.961200 8.168754 4.305848 35 H 5.087972 6.147964 3.317773 10.941571 6.150214 36 H 6.884284 8.930848 3.344343 7.699987 8.181707 37 H 6.847169 9.059562 4.065116 5.629830 8.038613 38 H 8.028129 10.253024 5.831569 3.483623 9.046549 39 H 6.587981 8.618454 4.893815 3.489405 7.420736 40 H 5.097235 7.171814 2.528037 5.643668 6.169205 41 H 4.220469 4.524293 4.955780 10.755294 4.599034 42 H 7.165174 6.279535 8.287541 14.949242 7.182985 43 H 6.744903 6.151166 7.440583 14.702877 7.030089 44 H 3.259606 3.965353 4.086853 10.966470 4.120347 45 H 2.507168 4.178440 2.754724 9.210448 3.736045 46 H 5.621563 6.933420 3.006144 9.654334 6.640453 47 H 6.627318 7.918426 3.469826 10.538766 7.732038 48 H 6.095219 6.952800 4.188049 11.338036 6.996796 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380488 1.552108 0.000000 14 C 4.801648 2.546742 1.563647 0.000000 15 C 5.891894 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975748 2.527325 1.506669 2.481832 17 C 7.229044 4.805529 4.827550 3.916472 4.667642 18 C 6.667987 4.391133 4.281427 3.673975 4.351632 19 C 10.330469 8.961183 8.939246 8.924432 9.274607 20 C 7.366242 5.365360 5.294169 4.938757 5.488071 21 C 8.345210 6.398595 6.530833 6.145090 6.774872 22 C 9.214925 7.475298 7.596901 7.342410 7.890600 23 C 9.213366 7.668145 7.634505 7.542100 7.939741 24 C 8.334234 6.830320 6.609510 6.601391 6.880594 25 C 7.367891 5.636558 5.356548 5.241279 5.570710 26 C 3.313428 2.514658 1.525440 2.537089 3.000439 27 C 3.711270 3.579586 2.535115 3.621905 3.666178 28 C 4.379455 4.715226 3.805638 4.765443 4.658598 29 C 4.705273 5.072306 4.346934 5.118571 5.099412 30 C 4.392320 4.384549 3.843940 4.416955 4.642278 31 C 3.702399 3.103891 2.557425 3.121706 3.620381 32 H 3.128339 4.456548 5.220775 6.623065 7.623293 33 H 1.080487 2.867039 3.580534 4.883183 5.917518 34 H 4.326805 2.644618 1.931329 2.507984 3.107127 35 H 4.933361 2.744573 2.164613 1.092171 2.154604 36 H 8.153299 5.766512 5.886872 4.952380 5.664543 37 H 8.588706 6.547014 6.816546 6.306905 7.048965 38 H 10.049039 8.333770 8.556340 8.272495 8.869294 39 H 8.581104 7.288561 6.952871 7.078241 7.222988 40 H 6.822732 5.152582 4.643064 4.617555 4.797661 41 H 3.979944 3.821843 2.729825 3.865834 3.819180 42 H 5.536006 6.119008 5.429691 6.169034 6.063388 43 H 5.047572 5.061104 4.689136 5.087618 5.353314 44 H 2.737434 1.090178 2.183709 2.824586 4.234390 45 H 3.301971 1.089541 2.177439 2.730618 4.176339 46 H 6.050625 4.215429 2.777060 2.167137 1.091028 47 H 6.849807 4.714548 3.512396 2.173207 1.092111 48 H 5.885033 4.246413 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403679 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540147 4.932864 3.762615 2.453797 2.418187 25 C 4.158405 3.753225 2.486497 3.719712 1.397670 26 C 3.869846 6.254714 5.768851 10.311382 6.779078 27 C 4.880529 7.249791 6.575020 10.562590 7.396991 28 C 6.130258 8.536179 7.923464 11.900643 8.774652 29 C 6.575740 8.987575 8.560701 12.938542 9.562232 30 C 5.867740 8.211911 7.964557 12.743812 9.100191 31 C 4.528021 6.853838 6.612100 11.496478 7.769607 32 H 6.742749 7.914493 7.011083 8.798091 7.081387 33 H 5.746395 7.658101 7.228185 11.255271 8.074450 34 H 2.474106 4.225375 3.211212 7.113464 3.810177 35 H 2.119766 4.262939 4.330782 9.802264 5.703118 36 H 3.490692 1.079139 2.203808 6.596899 2.931259 37 H 4.821506 2.743978 2.723854 4.582883 2.157278 38 H 6.860836 5.069337 4.645772 2.670527 3.401931 39 H 6.182214 5.870256 4.631731 2.672863 3.401049 40 H 3.778541 4.019618 2.684243 4.593211 2.146479 41 H 4.904321 7.156602 6.307582 9.811077 6.943511 42 H 7.639393 10.053120 9.636627 13.957830 10.632569 43 H 6.506232 8.763130 8.656878 13.628135 9.867358 44 H 3.400094 5.170488 5.022260 9.879309 6.135994 45 H 2.558894 3.943990 3.543079 8.124870 4.482543 46 H 2.770010 4.799529 4.202641 8.595159 5.103880 47 H 2.686102 4.466780 4.388922 9.434094 5.580485 48 H 3.436651 5.700040 5.408250 10.257260 6.537446 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042195 9.084500 9.045283 7.945175 6.735471 27 C 8.719931 9.630801 9.394175 8.181383 7.095191 28 C 10.100120 11.012923 10.754781 9.521509 8.457566 29 C 10.849754 11.861606 11.730240 10.552613 9.408165 30 C 10.321275 11.431538 11.461755 10.378832 9.147434 31 C 8.966267 10.098752 10.187348 9.154939 7.893504 32 H 7.840299 8.276764 8.007453 7.256908 6.763246 33 H 9.082922 10.036294 10.088876 9.190182 8.144433 34 H 5.130285 6.017335 5.859944 4.746438 3.564693 35 H 6.797620 8.066600 8.396719 7.543981 6.170924 36 H 2.929308 4.245969 5.259983 5.268292 4.272709 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285349 9.081952 8.713663 7.448287 6.462989 42 H 11.926871 12.928194 12.768838 11.570990 10.447671 43 H 11.040682 12.203099 12.317369 11.281485 10.017627 44 H 7.090746 8.244613 8.557847 7.787051 6.556664 45 H 5.413420 6.511709 6.812659 6.099661 4.913858 46 H 6.457839 7.445110 7.323668 6.167792 4.937658 47 H 6.776726 7.932032 8.084708 7.119840 5.808006 48 H 7.837832 8.941693 8.944268 7.835623 6.553108 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660993 5.655560 6.493314 7.263096 7.268261 33 H 3.139869 3.619048 4.026062 4.049342 3.616205 34 H 3.201537 3.615002 4.998084 5.879700 5.637723 35 H 2.758639 4.033986 4.985820 5.040571 4.088536 36 H 7.308531 8.324966 9.605880 10.026605 9.206686 37 H 8.337282 9.154990 10.520298 11.155503 10.503029 38 H 10.059578 10.651282 12.034957 12.853454 12.377002 39 H 8.172566 8.225652 9.514321 10.638488 10.605599 40 H 5.921353 6.165179 7.505935 8.506537 8.338119 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726114 3.969143 4.899069 4.952530 4.021213 45 H 3.460109 4.490120 5.708639 6.124916 5.416832 46 H 3.319204 3.651107 4.734082 5.440774 5.224091 47 H 4.011037 4.727886 5.640797 5.965553 5.414576 48 H 2.674013 3.196306 3.933209 4.245552 3.861636 31 32 33 34 35 31 C 0.000000 32 H 6.516411 0.000000 33 H 3.128588 4.158446 0.000000 34 H 4.437025 4.934850 4.911497 0.000000 35 H 2.822060 7.124884 4.814854 3.506072 0.000000 36 H 7.851679 8.718832 8.589418 5.264570 5.207350 37 H 9.126910 8.298008 9.263237 5.657326 6.806055 38 H 11.029189 9.025755 10.875292 7.038952 8.934045 39 H 9.456504 7.310760 9.459475 5.028745 8.083668 40 H 7.142047 6.411447 7.557724 2.781587 5.630648 41 H 3.363022 5.301012 4.159827 3.175948 4.518456 42 H 3.383933 8.049224 4.813686 6.931872 6.047473 43 H 2.131760 8.058620 4.140130 6.556103 4.556136 44 H 2.785534 5.155750 2.705623 3.635897 2.578560 45 H 4.092605 4.583711 3.796955 2.550774 3.021587 46 H 4.245163 7.382254 6.227248 2.679921 3.059485 47 H 4.435587 8.574533 6.849000 3.916096 2.519363 48 H 3.077745 7.890659 5.746820 3.777900 2.474229 36 37 38 39 40 36 H 0.000000 37 H 2.318223 0.000000 38 H 4.710399 2.458444 0.000000 39 H 6.280018 4.949500 4.293819 0.000000 40 H 4.740662 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831822 10.124642 7.389864 5.487381 42 H 11.088050 12.237921 13.925115 11.616278 9.525954 43 H 9.708405 11.138160 13.116478 11.561517 9.251095 44 H 6.066347 7.098737 9.049578 8.302166 6.116810 45 H 4.852527 5.510555 7.327824 6.672194 4.604556 46 H 5.807934 6.890393 8.470664 6.393384 4.055661 47 H 5.354483 6.961458 8.862523 7.537764 5.147872 48 H 6.693421 8.112301 9.930211 8.103177 5.716252 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458658 5.951099 4.496243 0.000000 45 H 4.572984 7.182440 6.060077 1.771719 0.000000 46 H 3.492038 6.395898 6.057932 4.764049 4.401448 47 H 4.896178 6.880259 5.993613 4.925800 4.822363 48 H 3.557673 5.141859 4.557512 4.424707 4.739387 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308879 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5203606212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000020 0.000006 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2113 1202. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3102 759. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000173 -0.000000609 -0.000000554 2 9 0.000000104 -0.000000050 -0.000000168 3 9 0.000000773 0.000000810 0.000000348 4 8 0.000000272 0.000000275 0.000000125 5 7 -0.000000606 0.000000543 0.000000631 6 7 -0.000000196 -0.000000091 0.000000330 7 7 -0.000000397 0.000000451 0.000000823 8 7 -0.000000075 -0.000000287 -0.000000284 9 7 -0.000000363 -0.000000105 0.000000109 10 6 -0.000000550 0.000000546 0.000000815 11 6 -0.000000284 -0.000000032 0.000000340 12 6 -0.000000209 -0.000000047 0.000000032 13 6 -0.000000024 0.000000028 0.000000058 14 6 0.000000224 0.000000004 -0.000000276 15 6 0.000000465 -0.000000019 -0.000000361 16 6 0.000000099 -0.000000321 -0.000000338 17 6 -0.000000162 -0.000000562 -0.000000543 18 6 -0.000000115 -0.000000444 -0.000000265 19 6 -0.000000292 -0.000000296 0.000000061 20 6 -0.000000235 -0.000000313 -0.000000240 21 6 -0.000000478 -0.000000655 -0.000000310 22 6 -0.000000519 -0.000000389 -0.000000140 23 6 -0.000000265 -0.000000237 -0.000000050 24 6 -0.000000092 -0.000000096 -0.000000140 25 6 0.000000060 -0.000000005 -0.000000117 26 6 0.000000301 0.000000245 0.000000065 27 6 0.000000453 0.000000434 0.000000190 28 6 0.000000475 0.000000636 0.000000337 29 6 0.000000538 0.000000530 0.000000157 30 6 0.000000378 0.000000308 0.000000080 31 6 0.000000178 0.000000181 -0.000000018 32 1 -0.000000581 0.000000446 0.000000870 33 1 -0.000000280 0.000000317 0.000000514 34 1 0.000000061 0.000000047 -0.000000000 35 1 0.000000124 -0.000000267 -0.000000346 36 1 -0.000000316 -0.000000760 -0.000000630 37 1 -0.000000480 -0.000000705 -0.000000353 38 1 -0.000000593 -0.000000580 -0.000000197 39 1 0.000000056 0.000000089 0.000000072 40 1 0.000000120 -0.000000032 -0.000000057 41 1 0.000000431 0.000000522 0.000000262 42 1 0.000000640 0.000000655 0.000000248 43 1 0.000000342 0.000000235 0.000000015 44 1 -0.000000331 -0.000000154 0.000000126 45 1 -0.000000309 -0.000000160 0.000000062 46 1 0.000000618 0.000000059 -0.000000326 47 1 0.000000605 -0.000000186 -0.000000579 48 1 0.000000607 0.000000043 -0.000000379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000870 RMS 0.000000375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000049 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= -2.23D-11 DEPred=-2.52D-11 R= 8.85D-01 Trust test= 8.85D-01 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-5.30245057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 -0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 -0.00000 -0.00000 1.98293 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0.00000 2.09652 A59 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A62 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 -0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 -0.00000 0.00000 0.00000 0.00000 2.08900 A71 2.10213 0.00000 0.00000 -0.00000 -0.00000 2.10213 A72 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07425 A74 2.13868 0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 0.00000 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D121 3.13850 -0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 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=-1.043507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972950 7.928194 6.664831 2 9 0 -2.016159 10.804519 2.820276 3 9 0 2.344727 9.414233 -0.075982 4 8 0 1.087822 8.427462 4.442847 5 7 0 1.127872 11.183911 5.098872 6 7 0 2.113240 10.903737 5.981230 7 7 0 2.743716 12.571466 4.596199 8 7 0 -0.486054 7.382801 6.488525 9 7 0 3.760043 4.253335 12.002157 10 6 0 3.054936 11.759009 5.639458 11 6 0 1.526718 12.177232 4.283539 12 6 0 -0.105708 10.428688 5.104397 13 6 0 -0.056826 9.192873 4.166628 14 6 0 -1.345889 8.330523 4.365781 15 6 0 -1.351024 7.105472 3.440792 16 6 0 -1.469454 7.876117 5.796968 17 6 0 -2.189800 7.236953 8.030569 18 6 0 -0.870084 7.019973 7.764923 19 6 0 2.981404 4.724920 11.288183 20 6 0 0.124259 6.439272 8.684712 21 6 0 -0.111589 6.383531 10.062086 22 6 0 0.818877 5.820930 10.917631 23 6 0 2.013443 5.308000 10.404201 24 6 0 2.264005 5.367344 9.031248 25 6 0 1.324894 5.929128 8.183006 26 6 0 0.055931 9.654896 2.717218 27 6 0 1.166440 9.314377 1.949497 28 6 0 1.262910 9.758382 0.642230 29 6 0 0.289380 10.541640 0.048764 30 6 0 -0.823597 10.889380 0.803623 31 6 0 -0.916903 10.443664 2.108422 32 1 0 3.998577 11.804274 6.164316 33 1 0 0.904314 12.576068 3.495507 34 1 0 0.953504 8.014714 5.316065 35 1 0 -2.208349 8.957934 4.130500 36 1 0 -2.739664 7.013050 8.931711 37 1 0 -1.023512 6.799282 10.475484 38 1 0 0.630534 5.783524 11.984229 39 1 0 3.191736 4.971196 8.635014 40 1 0 1.514470 5.971075 7.117716 41 1 0 1.950163 8.707149 2.381128 42 1 0 0.405457 10.868387 -0.977348 43 1 0 -1.620076 11.499995 0.395497 44 1 0 -0.926492 11.086839 4.818670 45 1 0 -0.258425 10.105042 6.133489 46 1 0 -0.459447 6.501161 3.614688 47 1 0 -2.233435 6.489526 3.626984 48 1 0 -1.363294 7.411827 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895845 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655787 4.232946 4.793052 0.000000 5 N 5.465222 3.901393 5.602822 2.833722 0.000000 6 N 5.932158 5.201289 6.241957 3.090314 1.352036 7 N 7.649804 5.378887 5.653017 4.465230 2.188366 8 N 2.552095 5.244561 7.431877 2.784457 4.357100 9 N 9.344776 12.672390 13.210581 9.039208 10.129983 10 C 7.215396 5.880038 6.218411 4.049768 2.082438 11 C 6.631130 4.071542 5.225775 3.778728 1.345561 12 C 4.111995 3.001380 5.819801 2.422203 1.446413 13 C 4.042798 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993075 5.875741 2.436859 3.846912 15 C 3.701614 3.809250 5.599701 2.949532 5.052506 16 C 1.736779 4.211309 7.169751 2.945723 4.263207 17 C 1.719412 6.317027 9.540370 5.003185 5.931295 18 C 2.541085 6.331335 8.806094 4.104949 5.332732 19 C 8.190890 11.560389 12.310129 8.009563 9.135738 20 C 3.986164 7.617636 9.514759 4.782758 6.031341 21 C 4.702628 8.695765 10.862737 6.098531 7.015225 22 C 6.074934 9.921731 11.666173 6.984925 7.919280 23 C 6.761097 10.196340 11.260780 6.791581 7.965995 24 C 6.291548 9.298325 9.966217 5.639252 7.112442 25 C 4.977207 7.980661 9.022024 4.504072 6.096182 26 C 5.266808 2.371879 3.619182 2.355671 3.026420 27 C 6.425763 3.620458 2.345400 2.647563 3.662678 28 C 7.587083 4.073153 1.343353 4.030719 4.681028 29 C 7.825935 3.614677 2.347564 4.941177 5.159378 30 C 6.909566 2.344417 3.603893 4.791504 4.726959 31 C 5.596051 1.358424 4.058273 3.678794 3.697548 32 H 7.992290 6.954075 6.883955 4.778997 3.124255 33 H 6.832315 3.481880 4.982722 4.259350 2.135149 34 H 4.152553 4.778166 5.741805 0.975147 3.181412 35 H 2.840390 2.272334 6.215561 3.353162 4.125904 36 H 2.455739 7.228301 10.618628 6.066309 6.858904 37 H 4.426717 8.696521 11.380530 6.595560 7.263703 38 H 6.773529 10.779305 12.710988 8.004497 8.764682 39 H 7.115393 9.744793 9.815266 5.826362 7.440541 40 H 4.916539 7.368549 8.018352 3.656610 5.603467 41 H 6.572209 4.508162 2.587091 2.252231 3.767844 42 H 8.857837 4.504470 2.586076 5.983498 6.127144 43 H 7.341157 2.553453 4.504704 5.757969 5.456452 44 H 4.192057 2.293613 6.120139 3.357229 2.075655 45 H 3.519892 3.815269 6.768394 2.735859 2.038678 46 H 4.202082 4.644709 5.474525 2.605863 5.162415 47 H 3.441681 4.395127 6.574606 3.930900 5.958362 48 H 4.593699 3.481198 4.884393 3.352519 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405754 6.398012 0.000000 9 N 9.120931 11.183579 7.630403 0.000000 10 C 1.317228 1.358431 5.693041 9.864900 0.000000 11 C 2.201806 1.316914 5.647989 11.285076 2.085396 12 C 2.432742 3.601248 3.367179 10.032851 3.470694 13 C 3.305907 4.409361 2.975198 10.018136 4.293873 14 C 4.603984 5.896063 2.478615 10.050286 5.722239 15 C 5.734262 6.926685 3.180214 10.370857 6.775103 16 C 4.694265 6.421756 1.299494 8.886875 5.964206 17 C 6.013422 8.036885 2.302590 7.750879 7.326231 18 C 5.212044 7.342986 1.381418 6.859047 6.510134 19 C 8.191168 10.315398 6.490325 1.156906 9.021746 20 C 5.585366 7.821848 2.466975 5.385415 6.794265 21 C 6.483479 8.736087 3.729491 4.826090 7.647370 22 C 7.202664 9.446441 4.874348 3.504855 8.253475 23 C 7.133366 9.328673 5.087712 2.591600 8.087212 24 C 6.322736 8.473439 4.253274 3.507912 7.278956 25 C 5.496912 7.681074 2.874712 4.829508 6.591676 26 C 4.055354 4.388752 4.436092 11.362544 4.686236 27 C 4.435917 4.483466 5.202354 11.549757 4.812323 28 C 5.526284 5.073470 6.548391 12.868145 5.673284 29 C 6.217052 5.551859 7.214574 13.945318 6.355010 30 C 5.952548 5.471634 6.687910 13.800508 6.259759 31 C 4.938833 4.910877 5.360952 12.572987 5.474838 32 H 2.097375 2.149941 6.306064 9.547459 1.080732 33 H 3.230636 2.143583 6.153154 12.238716 3.144724 34 H 3.183377 4.948440 1.961200 8.168750 4.305850 35 H 5.087974 6.147962 3.317773 10.941569 6.150215 36 H 6.884291 8.930852 3.344343 7.699991 8.181714 37 H 6.847196 9.059587 4.065120 5.629830 8.038643 38 H 8.028138 10.253033 5.831571 3.483623 9.046561 39 H 6.587925 8.618402 4.893812 3.489406 7.420678 40 H 5.097184 7.171769 2.528033 5.643668 6.169154 41 H 4.220465 4.524292 4.955781 10.755293 4.599031 42 H 7.165164 6.279519 8.287542 14.949238 7.182971 43 H 6.744893 6.151149 7.440583 14.702868 7.030075 44 H 3.259607 3.965355 4.086844 10.966443 4.120348 45 H 2.507168 4.178440 2.754716 9.210419 3.736045 46 H 5.621557 6.933414 3.006149 9.654349 6.640448 47 H 6.627315 7.918422 3.469826 10.538779 7.732035 48 H 6.095217 6.952797 4.188052 11.338048 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380485 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891890 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975747 2.527325 1.506669 2.481832 17 C 7.229045 4.805527 4.827550 3.916472 4.667642 18 C 6.667984 4.391128 4.281426 3.673976 4.351635 19 C 10.330445 8.961162 8.939239 8.924432 9.274617 20 C 7.366234 5.365349 5.294166 4.938758 5.488076 21 C 8.345215 6.398593 6.530836 6.145093 6.774875 22 C 9.214922 7.475291 7.596901 7.342412 7.890605 23 C 9.213347 7.668127 7.634499 7.542101 7.939750 24 C 8.334201 6.830293 6.609498 6.601390 6.880605 25 C 7.367861 5.636532 5.356536 5.241278 5.570720 26 C 3.313420 2.514658 1.525440 2.537089 3.000440 27 C 3.711265 3.579587 2.535116 3.621904 3.666176 28 C 4.379447 4.715227 3.805638 4.765442 4.658597 29 C 4.705261 5.072306 4.346934 5.118572 5.099415 30 C 4.392306 4.384548 3.843940 4.416956 4.642283 31 C 3.702387 3.103890 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220773 6.623064 7.623290 33 H 1.080487 2.867039 3.580531 4.883179 5.917513 34 H 4.326805 2.644617 1.931328 2.507983 3.107124 35 H 4.933358 2.744575 2.164613 1.092171 2.154604 36 H 8.153299 5.766510 5.886872 4.952379 5.664544 37 H 8.588725 6.547024 6.816555 6.306909 7.048966 38 H 10.049043 8.333767 8.556343 8.272497 8.869298 39 H 8.581058 7.288525 6.952854 7.078239 7.223001 40 H 6.822690 5.152547 4.643046 4.617553 4.797675 41 H 3.979943 3.821845 2.729825 3.865831 3.819175 42 H 5.535994 6.119007 5.429691 6.169035 6.063391 43 H 5.047557 5.061102 4.689136 5.087621 5.353321 44 H 2.737436 1.090178 2.183709 2.824585 4.234390 45 H 3.301972 1.089541 2.177439 2.730620 4.176340 46 H 6.050619 4.215427 2.777058 2.167137 1.091028 47 H 6.849803 4.714548 3.512396 2.173207 1.092111 48 H 5.885029 4.246415 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718351 3.028920 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753228 2.486497 3.719713 1.397670 26 C 3.869846 6.254714 5.768851 10.311376 6.779077 27 C 4.880529 7.249791 6.575021 10.562587 7.396992 28 C 6.130258 8.536179 7.923465 11.900642 8.774653 29 C 6.575741 8.987575 8.560702 12.938538 9.562233 30 C 5.867741 8.211911 7.964557 12.743806 9.100190 31 C 4.528022 6.853837 6.612099 11.496471 7.769605 32 H 6.742753 7.914501 7.011087 8.798063 7.081383 33 H 5.746393 7.658099 7.228180 11.255249 8.074441 34 H 2.474106 4.225376 3.211213 7.113460 3.810177 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596902 2.931260 37 H 4.821509 2.743974 2.723855 4.582882 2.157278 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182213 5.870259 4.631731 2.672863 3.401049 40 H 3.778539 4.019622 2.684244 4.593211 2.146479 41 H 4.904320 7.156602 6.307583 9.811077 6.943512 42 H 7.639393 10.053121 9.636628 13.957827 10.632569 43 H 6.506233 8.763129 8.656877 13.628128 9.867356 44 H 3.400090 5.170480 5.022249 9.879284 6.135979 45 H 2.558895 3.943990 3.543071 8.124843 4.482528 46 H 2.770012 4.799533 4.202647 8.595174 5.103889 47 H 2.686100 4.466778 4.388923 9.434106 5.580489 48 H 3.436651 5.700040 5.408253 10.257271 6.537452 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042199 9.084501 9.045279 7.945166 6.735462 27 C 8.719937 9.630805 9.394173 8.181376 7.095185 28 C 10.100126 11.012927 10.754780 9.521504 8.457561 29 C 10.849759 11.861609 11.730238 10.552607 9.408159 30 C 10.321277 11.431538 11.461750 10.378824 9.147427 31 C 8.966269 10.098751 10.187342 9.154929 7.893495 32 H 7.840314 8.276769 8.007432 7.256867 6.763211 33 H 9.082925 10.036290 10.088857 9.190152 8.144406 34 H 5.130292 6.017339 5.859941 4.746427 3.564682 35 H 6.797621 8.066600 8.396718 7.543978 6.170922 36 H 2.929304 4.245968 5.259986 5.268298 4.272714 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285356 9.081958 8.713663 7.448281 6.462983 42 H 11.926876 12.928197 12.768837 11.570984 10.447666 43 H 11.040683 12.203097 12.317363 11.281476 10.017620 44 H 7.090739 8.244600 8.557825 7.787022 6.556636 45 H 5.413416 6.511698 6.812634 6.099627 4.913825 46 H 6.457846 7.445120 7.323682 6.167808 4.937674 47 H 6.776725 7.932034 8.084718 7.119855 5.808020 48 H 7.837836 8.941699 8.944278 7.835635 6.553119 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660986 5.655553 6.493302 7.263082 7.268247 33 H 3.139862 3.619045 4.026056 4.049331 3.616190 34 H 3.201536 3.615002 4.998084 5.879700 5.637723 35 H 2.758638 4.033984 4.985818 5.040570 4.088537 36 H 7.308530 8.324966 9.605880 10.026605 9.206685 37 H 8.337291 9.155001 10.520308 11.155511 10.503036 38 H 10.059581 10.651289 12.034963 12.853458 12.377003 39 H 8.172552 8.225641 9.514311 10.638477 10.605587 40 H 5.921339 6.165167 7.505925 8.506527 8.338109 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969148 4.899074 4.952534 4.021216 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319203 3.651103 4.734079 5.440775 5.224094 47 H 4.011039 4.727885 5.640798 5.965558 5.414584 48 H 2.674016 3.196306 3.933211 4.245557 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516400 0.000000 33 H 3.128575 4.158445 0.000000 34 H 4.437025 4.934852 4.911497 0.000000 35 H 2.822061 7.124885 4.814850 3.506071 0.000000 36 H 7.851678 8.718841 8.589416 5.264572 5.207350 37 H 9.126917 8.298042 9.263253 5.657338 6.806059 38 H 11.029190 9.025771 10.875294 7.038958 8.934046 39 H 9.456490 7.310697 9.459434 5.028728 8.083664 40 H 7.142034 6.411394 7.557686 2.781563 5.630645 41 H 3.363022 5.301008 4.159828 3.175948 4.518453 42 H 3.383933 8.049208 4.813674 6.931872 6.047473 43 H 2.131760 8.058605 4.140113 6.556103 4.556138 44 H 2.785536 5.155751 2.705626 3.635895 2.578560 45 H 4.092606 4.583711 3.796957 2.550770 3.021593 46 H 4.245165 7.382248 6.227242 2.679917 3.059485 47 H 4.435594 8.574530 6.848996 3.916091 2.519364 48 H 3.077752 7.890656 5.746816 3.777899 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318213 0.000000 38 H 4.710397 2.458443 0.000000 39 H 6.280024 4.949500 4.293819 0.000000 40 H 4.740669 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831835 10.124651 7.389853 5.487367 42 H 11.088050 12.237930 13.925120 11.616269 9.525946 43 H 9.708404 11.138166 13.116478 11.561504 9.251085 44 H 6.066338 7.098740 9.049570 8.302130 6.116776 45 H 4.852526 5.510565 7.327818 6.672152 4.604513 46 H 5.807938 6.890397 8.470672 6.393403 4.055681 47 H 5.354481 6.961452 8.862522 7.537783 5.147892 48 H 6.693420 8.112302 9.930216 8.103192 5.716266 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458663 5.951103 4.496245 0.000000 45 H 4.572984 7.182440 6.060078 1.771719 0.000000 46 H 3.492030 6.395898 6.057936 4.764047 4.401446 47 H 4.896172 6.880265 5.993623 4.925800 4.822363 48 H 3.557670 5.141865 4.557521 4.424709 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210770680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3127. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2868 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3127. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3320 1963. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000025 -0.000000600 -0.000000546 2 9 0.000000008 -0.000000060 -0.000000124 3 9 0.000000689 0.000000839 0.000000397 4 8 0.000000164 0.000000162 0.000000130 5 7 -0.000000225 -0.000000002 0.000000054 6 7 -0.000000563 0.000000556 0.000000849 7 7 -0.000000455 0.000000364 0.000000621 8 7 0.000000102 -0.000000189 -0.000000347 9 7 -0.000000431 -0.000000154 0.000000045 10 6 -0.000000310 0.000000144 0.000000656 11 6 -0.000000582 0.000000507 0.000000806 12 6 -0.000000192 -0.000000113 -0.000000007 13 6 0.000000115 0.000000109 0.000000060 14 6 0.000000220 -0.000000184 -0.000000239 15 6 0.000000464 -0.000000057 -0.000000424 16 6 -0.000000116 -0.000000224 -0.000000351 17 6 -0.000000249 -0.000000531 -0.000000548 18 6 -0.000000232 -0.000000462 -0.000000199 19 6 -0.000000308 -0.000000184 0.000000057 20 6 -0.000000131 -0.000000344 -0.000000328 21 6 -0.000000339 -0.000000504 -0.000000178 22 6 -0.000000376 -0.000000503 -0.000000231 23 6 -0.000000346 -0.000000227 -0.000000091 24 6 -0.000000151 -0.000000040 0.000000009 25 6 0.000000051 -0.000000214 -0.000000082 26 6 0.000000246 0.000000184 0.000000081 27 6 0.000000405 0.000000462 0.000000240 28 6 0.000000525 0.000000640 0.000000258 29 6 0.000000558 0.000000513 0.000000172 30 6 0.000000377 0.000000299 0.000000035 31 6 0.000000307 0.000000109 -0.000000017 32 1 -0.000000548 0.000000472 0.000000896 33 1 -0.000000243 0.000000290 0.000000533 34 1 0.000000143 0.000000144 0.000000003 35 1 0.000000120 -0.000000244 -0.000000323 36 1 -0.000000313 -0.000000802 -0.000000626 37 1 -0.000000536 -0.000000674 -0.000000353 38 1 -0.000000598 -0.000000583 -0.000000241 39 1 0.000000021 0.000000065 0.000000069 40 1 0.000000118 -0.000000016 -0.000000088 41 1 0.000000440 0.000000557 0.000000276 42 1 0.000000629 0.000000642 0.000000265 43 1 0.000000317 0.000000221 -0.000000006 44 1 -0.000000213 -0.000000120 0.000000083 45 1 -0.000000328 -0.000000170 0.000000057 46 1 0.000000582 0.000000078 -0.000000318 47 1 0.000000582 -0.000000200 -0.000000598 48 1 0.000000626 0.000000045 -0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000896 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000054 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= -3.27D-11 DEPred=-1.04D-11 R= 3.14D+00 Trust test= 3.14D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-6.31258596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A26 1.92729 -0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 -0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00144 D121 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 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=-1.301571D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972940 7.928214 6.664839 2 9 0 -2.016162 10.804507 2.820269 3 9 0 2.344736 9.414237 -0.075979 4 8 0 1.087828 8.427471 4.442852 5 7 0 1.127862 11.183926 5.098868 6 7 0 2.113233 10.903761 5.981225 7 7 0 2.743693 12.571497 4.596196 8 7 0 -0.486049 7.382800 6.488526 9 7 0 3.760027 4.253291 12.002151 10 6 0 3.054923 11.759039 5.639451 11 6 0 1.526696 12.177256 4.283540 12 6 0 -0.105712 10.428693 5.104395 13 6 0 -0.056822 9.192876 4.166629 14 6 0 -1.345881 8.330521 4.365782 15 6 0 -1.351008 7.105467 3.440797 16 6 0 -1.469447 7.876122 5.796971 17 6 0 -2.189792 7.236972 8.030576 18 6 0 -0.870079 7.019980 7.764927 19 6 0 2.981392 4.724886 11.288178 20 6 0 0.124261 6.439270 8.684714 21 6 0 -0.111575 6.383551 10.062090 22 6 0 0.818886 5.820940 10.917634 23 6 0 2.013437 5.307978 10.404199 24 6 0 2.263987 5.367300 9.031243 25 6 0 1.324881 5.929094 8.183003 26 6 0 0.055935 9.654895 2.717218 27 6 0 1.166447 9.314381 1.949500 28 6 0 1.262916 9.758382 0.642231 29 6 0 0.289382 10.541632 0.048761 30 6 0 -0.823598 10.889368 0.803617 31 6 0 -0.916903 10.443656 2.108418 32 1 0 3.998565 11.804310 6.164305 33 1 0 0.904286 12.576090 3.495512 34 1 0 0.953511 8.014723 5.316069 35 1 0 -2.208343 8.957927 4.130497 36 1 0 -2.739655 7.013074 8.931720 37 1 0 -1.023486 6.799327 10.475492 38 1 0 0.630552 5.783550 11.984234 39 1 0 3.191706 4.971127 8.635005 40 1 0 1.514447 5.971025 7.117711 41 1 0 1.950173 8.707159 2.381134 42 1 0 0.405458 10.868376 -0.977352 43 1 0 -1.620080 11.499977 0.395488 44 1 0 -0.926499 11.086838 4.818666 45 1 0 -0.258426 10.105049 6.133488 46 1 0 -0.459429 6.501160 3.614699 47 1 0 -2.233417 6.489518 3.626989 48 1 0 -1.363276 7.411818 2.393485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895835 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655784 4.232946 4.793053 0.000000 5 N 5.465208 3.901392 5.602823 2.833726 0.000000 6 N 5.932147 5.201288 6.241954 3.090317 1.352036 7 N 7.649788 5.378884 5.653024 4.465239 2.188366 8 N 2.552095 5.244562 7.431877 2.784459 4.357111 9 N 9.344774 12.672401 13.210588 9.039216 10.130019 10 C 7.215384 5.880035 6.218408 4.049772 2.082438 11 C 6.631113 4.071540 5.225789 3.778740 1.345561 12 C 4.111980 3.001381 5.819801 2.422203 1.446413 13 C 4.042792 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993074 5.875741 2.436859 3.846913 15 C 3.701624 3.809250 5.599701 2.949531 5.052507 16 C 1.736778 4.211306 7.169751 2.945722 4.263206 17 C 1.719411 6.317021 9.540370 5.003184 5.931289 18 C 2.541084 6.331334 8.806094 4.104950 5.332737 19 C 8.190888 11.560399 12.310134 8.009570 9.135771 20 C 3.986164 7.617638 9.514761 4.782760 6.031356 21 C 4.702628 8.695762 10.862733 6.098526 7.015224 22 C 6.074934 9.921732 11.666170 6.984922 7.919288 23 C 6.761095 10.196347 11.260784 6.791587 7.966024 24 C 6.291546 9.298338 9.966228 5.639267 7.112488 25 C 4.977205 7.980672 9.022034 4.504088 6.096225 26 C 5.266803 2.371879 3.619181 2.355671 3.026420 27 C 6.425760 3.620458 2.345400 2.647564 3.662678 28 C 7.587080 4.073153 1.343352 4.030719 4.681029 29 C 7.825930 3.614677 2.347564 4.941177 5.159378 30 C 6.909559 2.344417 3.603893 4.791505 4.726959 31 C 5.596044 1.358424 4.058272 3.678795 3.697548 32 H 7.992280 6.954072 6.883948 4.778999 3.124255 33 H 6.832295 3.481877 4.982746 4.259364 2.135149 34 H 4.152551 4.778166 5.741805 0.975147 3.181418 35 H 2.840388 2.272331 6.215560 3.353162 4.125904 36 H 2.455739 7.228294 10.618627 6.066307 6.858895 37 H 4.426718 8.696511 11.380518 6.595547 7.263682 38 H 6.773530 10.779302 12.710981 8.004490 8.764681 39 H 7.115390 9.744812 9.815285 5.826385 7.440603 40 H 4.916536 7.368565 8.018370 3.656638 5.603526 41 H 6.572208 4.508162 2.587091 2.252231 3.767844 42 H 8.857833 4.504470 2.586076 5.983499 6.127144 43 H 7.341149 2.553453 4.504704 5.757970 5.456452 44 H 4.192037 2.293614 6.120141 3.357229 2.075654 45 H 3.519876 3.815271 6.768393 2.735858 2.038678 46 H 4.202091 4.644710 5.474528 2.605862 5.162417 47 H 3.441696 4.395126 6.574605 3.930899 5.958363 48 H 4.593707 3.481198 4.884392 3.352517 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405768 6.398026 0.000000 9 N 9.120977 11.183634 7.630403 0.000000 10 C 1.317228 1.358431 5.693055 9.864957 0.000000 11 C 2.201806 1.316914 5.648001 11.285120 2.085397 12 C 2.432742 3.601248 3.367186 10.032874 3.470694 13 C 3.305908 4.409365 2.975201 10.018146 4.293874 14 C 4.603986 5.896066 2.478615 10.050285 5.722241 15 C 5.734264 6.926689 3.180207 10.370842 6.775104 16 C 4.694267 6.421757 1.299494 8.886875 5.964208 17 C 6.013419 8.036878 2.302590 7.750878 7.326227 18 C 5.212053 7.342994 1.381418 6.859046 6.510144 19 C 8.191211 10.315446 6.490325 1.156906 9.021797 20 C 5.585386 7.821868 2.466975 5.385414 6.794288 21 C 6.483481 8.736088 3.729489 4.826090 7.647373 22 C 7.202676 9.446454 4.874347 3.504855 8.253490 23 C 7.133404 9.328714 5.087712 2.591600 8.087256 24 C 6.322795 8.473501 4.253275 3.507912 7.279022 25 C 5.496966 7.681128 2.874714 4.829508 6.591734 26 C 4.055352 4.388755 4.436094 11.362553 4.686235 27 C 4.435915 4.483471 5.202356 11.549765 4.812321 28 C 5.526282 5.073476 6.548392 12.868153 5.673282 29 C 6.217050 5.551861 7.214575 13.945327 6.355007 30 C 5.952546 5.471634 6.687910 13.800518 6.259756 31 C 4.938832 4.910877 5.360953 12.572996 5.474836 32 H 2.097375 2.149941 6.306079 9.547525 1.080732 33 H 3.230636 2.143583 6.153164 12.238756 3.144724 34 H 3.183384 4.948451 1.961202 8.168757 4.305858 35 H 5.087975 6.147962 3.317774 10.941571 6.150215 36 H 6.884286 8.930843 3.344343 7.699988 8.181709 37 H 6.847176 9.059565 4.065116 5.629830 8.038622 38 H 8.028139 10.253034 5.831569 3.483623 9.046563 39 H 6.588003 8.618487 4.893814 3.489406 7.420768 40 H 5.097257 7.171843 2.528037 5.643668 6.169232 41 H 4.220463 4.524300 4.955782 10.755300 4.599030 42 H 7.165162 6.279523 8.287542 14.949246 7.182968 43 H 6.744892 6.151148 7.440584 14.702878 7.030072 44 H 3.259607 3.965353 4.086848 10.966465 4.120348 45 H 2.507168 4.178439 2.754724 9.210442 3.736046 46 H 5.621560 6.933421 3.006141 9.654329 6.640450 47 H 6.627318 7.918426 3.469819 10.538758 7.732037 48 H 6.095216 6.952800 4.188046 11.338033 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380491 1.552108 0.000000 14 C 4.801649 2.546742 1.563647 0.000000 15 C 5.891897 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975745 2.527324 1.506669 2.481832 17 C 7.229037 4.805519 4.827547 3.916472 4.667646 18 C 6.667989 4.391129 4.281427 3.673975 4.351632 19 C 10.330485 8.961183 8.939247 8.924431 9.274602 20 C 7.366250 5.365358 5.294169 4.938757 5.488069 21 C 8.345213 6.398589 6.530832 6.145090 6.774871 22 C 9.214931 7.475294 7.596900 7.342410 7.890598 23 C 9.213380 7.668144 7.634506 7.542100 7.939737 24 C 8.334254 6.830323 6.609513 6.601391 6.880589 25 C 7.367908 5.636560 5.356551 5.241278 5.570705 26 C 3.313428 2.514658 1.525440 2.537088 3.000440 27 C 3.711277 3.579587 2.535115 3.621904 3.666176 28 C 4.379459 4.715227 3.805638 4.765442 4.658597 29 C 4.705271 5.072307 4.346934 5.118571 5.099414 30 C 4.392312 4.384549 3.843940 4.416955 4.642282 31 C 3.702391 3.103890 2.557425 3.121707 3.620385 32 H 3.128339 4.456548 5.220772 6.623066 7.623290 33 H 1.080487 2.867039 3.580539 4.883183 5.917521 34 H 4.326817 2.644619 1.931329 2.507983 3.107121 35 H 4.933358 2.744575 2.164613 1.092171 2.154603 36 H 8.153288 5.766501 5.886869 4.952380 5.664548 37 H 8.588702 6.547006 6.816543 6.306905 7.048966 38 H 10.049041 8.333764 8.556339 8.272494 8.869293 39 H 8.581130 7.288566 6.952876 7.078241 7.222981 40 H 6.822755 5.152588 4.643070 4.617555 4.797654 41 H 3.979957 3.821844 2.729825 3.865832 3.819176 42 H 5.536003 6.119008 5.429691 6.169033 6.063390 43 H 5.047560 5.061104 4.689136 5.087619 5.353319 44 H 2.737433 1.090178 2.183709 2.824583 4.234389 45 H 3.301970 1.089541 2.177438 2.730621 4.176339 46 H 6.050629 4.215427 2.777058 2.167138 1.091028 47 H 6.849809 4.714548 3.512396 2.173207 1.092111 48 H 5.885036 4.246415 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718350 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793821 24 C 5.540147 4.932865 3.762615 2.453797 2.418187 25 C 4.158405 3.753226 2.486497 3.719712 1.397670 26 C 3.869845 6.254711 5.768851 10.311384 6.779079 27 C 4.880528 7.249790 6.575021 10.562594 7.396994 28 C 6.130257 8.536178 7.923466 11.900648 8.774655 29 C 6.575739 8.987572 8.560701 12.938545 9.562234 30 C 5.867738 8.211907 7.964556 12.743814 9.100192 31 C 4.528020 6.853833 6.612098 11.496479 7.769607 32 H 6.742756 7.914500 7.011098 8.798122 7.081408 33 H 5.746392 7.658088 7.228183 11.255284 8.074454 34 H 2.474106 4.225375 3.211214 7.113467 3.810180 35 H 2.119766 4.262939 4.330782 9.802265 5.703119 36 H 3.490692 1.079139 2.203808 6.596899 2.931259 37 H 4.821506 2.743978 2.723854 4.582883 2.157278 38 H 6.860836 5.069338 4.645773 2.670527 3.401931 39 H 6.182214 5.870256 4.631731 2.672863 3.401049 40 H 3.778541 4.019618 2.684243 4.593211 2.146479 41 H 4.904321 7.156602 6.307584 9.811083 6.943515 42 H 7.639392 10.053118 9.636627 13.957834 10.632571 43 H 6.506231 8.763125 8.656876 13.628136 9.867357 44 H 3.400085 5.170469 5.022248 9.879303 6.135985 45 H 2.558893 3.943981 3.543073 8.124863 4.482537 46 H 2.770012 4.799536 4.202642 8.595155 5.103879 47 H 2.686102 4.466785 4.388919 9.434086 5.580480 48 H 3.436651 5.700043 5.408250 10.257257 6.537444 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042195 9.084500 9.045285 7.945180 6.735475 27 C 8.719932 9.630802 9.394179 8.181389 7.095197 28 C 10.100121 11.012925 10.754785 9.521516 8.457572 29 C 10.849754 11.861607 11.730243 10.552619 9.408170 30 C 10.321273 11.431538 11.461756 10.378836 9.147437 31 C 8.966265 10.098750 10.187348 9.154942 7.893506 32 H 7.840319 8.276787 8.007482 7.256941 6.763275 33 H 9.082921 10.036296 10.088887 9.190199 8.144447 34 H 5.130287 6.017336 5.859947 4.746442 3.564698 35 H 6.797621 8.066600 8.396719 7.543981 6.170924 36 H 2.929308 4.245969 5.259984 5.268293 4.272709 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285351 9.081955 8.713668 7.448294 6.462996 42 H 11.926871 12.928195 12.768842 11.570996 10.447676 43 H 11.040679 12.203097 12.317370 11.281488 10.017630 44 H 7.090734 8.244602 8.557841 7.787049 6.556661 45 H 5.413412 6.511701 6.812652 6.099657 4.913855 46 H 6.457840 7.445109 7.323665 6.167786 4.937654 47 H 6.776723 7.932027 8.084701 7.119830 5.807997 48 H 7.837831 8.941691 8.944265 7.835619 6.553104 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660983 5.655548 6.493297 7.263077 7.268243 33 H 3.139875 3.619064 4.026078 4.049348 3.616201 34 H 3.201537 3.615002 4.998084 5.879701 5.637723 35 H 2.758637 4.033983 4.985816 5.040568 4.088534 36 H 7.308528 8.324965 9.605879 10.026602 9.206681 37 H 8.337279 9.154989 10.520297 11.155500 10.503025 38 H 10.059576 10.651283 12.034957 12.853453 12.376999 39 H 8.172573 8.225661 9.514330 10.638496 10.605605 40 H 5.921359 6.165187 7.505943 8.506544 8.338125 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726119 3.969149 4.899076 4.952536 4.021219 45 H 3.460110 4.490119 5.708639 6.124916 5.416834 46 H 3.319204 3.651105 4.734082 5.440776 5.224095 47 H 4.011039 4.727885 5.640797 5.965556 5.414582 48 H 2.674015 3.196305 3.933209 4.245556 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516397 0.000000 33 H 3.128583 4.158446 0.000000 34 H 4.437025 4.934859 4.911509 0.000000 35 H 2.822058 7.124885 4.814849 3.506071 0.000000 36 H 7.851673 8.718838 8.589401 5.264570 5.207349 37 H 9.126906 8.298023 9.263229 5.657326 6.806056 38 H 11.029186 9.025776 10.875290 7.038952 8.934046 39 H 9.456509 7.310797 9.459500 5.028750 8.083668 40 H 7.142052 6.411477 7.557745 2.781593 5.630648 41 H 3.363022 5.301004 4.159849 3.175949 4.518453 42 H 3.383933 8.049202 4.813691 6.931872 6.047470 43 H 2.131760 8.058601 4.140120 6.556103 4.556135 44 H 2.785538 5.155751 2.705620 3.635897 2.578559 45 H 4.092607 4.583712 3.796954 2.550770 3.021596 46 H 4.245166 7.382249 6.227254 2.679913 3.059485 47 H 4.435592 8.574532 6.849002 3.916089 2.519363 48 H 3.077751 7.890654 5.746825 3.777896 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318223 0.000000 38 H 4.710400 2.458444 0.000000 39 H 6.280019 4.949500 4.293819 0.000000 40 H 4.740663 4.289742 4.949694 2.472888 0.000000 41 H 8.232532 8.831823 10.124644 7.389874 5.487390 42 H 11.088047 12.237919 13.925115 11.616287 9.525961 43 H 9.708399 11.138155 13.116475 11.561522 9.251100 44 H 6.066325 7.098720 9.049565 8.302167 6.116811 45 H 4.852516 5.510545 7.327814 6.672192 4.604556 46 H 5.807943 6.890395 8.470664 6.393376 4.055653 47 H 5.354489 6.961459 8.862520 7.537751 5.147860 48 H 6.693424 8.112301 9.930210 8.103172 5.716248 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458664 5.951106 4.496248 0.000000 45 H 4.572982 7.182440 6.060080 1.771719 0.000000 46 H 3.492033 6.395900 6.057937 4.764046 4.401445 47 H 4.896174 6.880263 5.993620 4.925798 4.822364 48 H 3.557669 5.141863 4.557519 4.424709 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5203509822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 3.85D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3128 1506. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000441 -0.000000592 -0.000000584 2 9 0.000000098 -0.000000065 -0.000000175 3 9 0.000000765 0.000000803 0.000000346 4 8 0.000000351 0.000000237 0.000000089 5 7 -0.000000811 0.000000681 0.000000908 6 7 0.000000007 -0.000000290 0.000000071 7 7 -0.000000376 0.000000465 0.000000966 8 7 -0.000000266 -0.000000194 -0.000000104 9 7 -0.000000328 -0.000000090 0.000000117 10 6 -0.000000663 0.000000731 0.000000904 11 6 -0.000000107 -0.000000323 0.000000086 12 6 -0.000000166 0.000000007 0.000000155 13 6 -0.000000133 0.000000140 0.000000116 14 6 0.000000254 0.000000046 -0.000000298 15 6 0.000000403 -0.000000055 -0.000000372 16 6 0.000000421 -0.000000515 -0.000000112 17 6 -0.000000050 -0.000000674 -0.000000522 18 6 0.000000087 -0.000000367 -0.000000587 19 6 -0.000000344 -0.000000289 0.000000042 20 6 -0.000000293 -0.000000328 -0.000000219 21 6 -0.000000434 -0.000000614 -0.000000387 22 6 -0.000000669 -0.000000398 -0.000000183 23 6 -0.000000156 -0.000000284 -0.000000011 24 6 -0.000000092 0.000000003 -0.000000189 25 6 -0.000000042 -0.000000022 -0.000000153 26 6 0.000000324 0.000000207 0.000000087 27 6 0.000000505 0.000000379 0.000000167 28 6 0.000000476 0.000000634 0.000000326 29 6 0.000000540 0.000000527 0.000000138 30 6 0.000000378 0.000000299 0.000000125 31 6 0.000000122 0.000000283 -0.000000061 32 1 -0.000000602 0.000000452 0.000000868 33 1 -0.000000303 0.000000347 0.000000436 34 1 0.000000073 0.000000073 0.000000023 35 1 0.000000099 -0.000000213 -0.000000336 36 1 -0.000000346 -0.000000767 -0.000000618 37 1 -0.000000486 -0.000000788 -0.000000353 38 1 -0.000000625 -0.000000647 -0.000000170 39 1 0.000000112 0.000000152 0.000000078 40 1 0.000000160 0.000000031 0.000000028 41 1 0.000000440 0.000000523 0.000000277 42 1 0.000000645 0.000000661 0.000000254 43 1 0.000000344 0.000000242 0.000000033 44 1 -0.000000322 -0.000000144 0.000000063 45 1 -0.000000373 -0.000000186 0.000000041 46 1 0.000000600 0.000000071 -0.000000307 47 1 0.000000604 -0.000000181 -0.000000598 48 1 0.000000620 0.000000030 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000966 RMS 0.000000400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000649 RMS 0.000000127 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= 9.05D-11 DEPred=-1.30D-11 R=-6.95D+00 Trust test=-6.95D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-4.22480439D-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= 2.32132173D-03 Quartic linear search produced a step of -0.94496. Iteration 1 RMS(Cart)= 0.00003334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 -0.00000 0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 -0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 0.00000 2.63974 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 -0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 -0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 -0.00000 0.00000 0.00000 1.78750 A8 1.96172 0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 0.00000 0.00000 2.12399 A11 2.15072 -0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 -0.00000 0.00000 1.92414 A19 1.91619 0.00000 0.00000 -0.00000 0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 -0.00000 -0.00000 0.00000 -0.00000 1.91266 A26 1.92729 -0.00000 0.00000 -0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 -0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 0.00000 -0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 -0.00000 -0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 -0.00000 -0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 -0.00000 -0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 -0.00000 0.00000 -0.00000 0.00000 2.11367 A49 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 0.00000 -0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 -0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A55 2.10104 0.00000 -0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 0.00000 -0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A58 2.09651 0.00000 0.00000 0.00000 0.00000 2.09652 A59 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 0.00000 0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 0.00000 -0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 0.00000 0.00000 -0.00000 0.00000 2.10695 A64 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 -0.00000 -0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 0.00000 -0.00000 0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 -0.00000 0.00000 2.04279 A69 2.09205 -0.00000 -0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 -0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 -0.00000 -0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 0.00000 -0.00000 -0.00000 -0.00000 2.06294 A76 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 -0.00000 0.00000 0.00000 0.00000 2.12373 A78 2.07881 0.00000 0.00000 -0.00000 0.00000 2.07881 A79 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A80 2.08037 -0.00000 -0.00000 -0.00000 -0.00000 2.08037 A81 2.07909 0.00000 -0.00000 0.00000 -0.00000 2.07909 A82 2.05299 -0.00000 0.00000 -0.00000 0.00000 2.05299 A83 2.15110 -0.00000 -0.00000 0.00000 -0.00000 2.15110 A84 3.14007 0.00000 -0.00000 0.00000 0.00000 3.14007 A85 3.14369 -0.00000 -0.00000 0.00000 -0.00000 3.14369 D1 -0.00060 -0.00000 0.00000 0.00000 0.00000 -0.00060 D2 3.11414 -0.00000 -0.00000 0.00000 0.00000 3.11414 D3 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11222 -0.00000 -0.00000 -0.00000 -0.00000 -3.11223 D5 1.22001 0.00000 -0.00000 -0.00001 -0.00001 1.22001 D6 -0.89178 -0.00000 -0.00000 -0.00001 -0.00001 -0.89178 D7 -2.98790 -0.00000 -0.00000 -0.00001 -0.00001 -2.98791 D8 0.00233 0.00000 0.00001 -0.00001 0.00000 0.00233 D9 3.11247 0.00000 0.00000 -0.00001 -0.00001 3.11246 D10 -0.00367 -0.00000 -0.00001 0.00000 -0.00000 -0.00367 D11 -3.13854 -0.00000 -0.00000 0.00000 -0.00000 -3.13854 D12 -3.11005 -0.00000 -0.00000 0.00001 0.00001 -3.11004 D13 0.03827 0.00000 0.00001 0.00000 0.00001 0.03828 D14 -1.58198 0.00000 -0.00000 -0.00001 -0.00001 -1.58199 D15 2.55835 0.00000 -0.00000 -0.00001 -0.00001 2.55834 D16 0.51660 0.00000 -0.00000 -0.00001 -0.00001 0.51659 D17 1.52098 -0.00000 -0.00001 -0.00001 -0.00002 1.52095 D18 -0.62187 -0.00000 -0.00001 -0.00001 -0.00002 -0.62189 D19 -2.66362 -0.00000 -0.00001 -0.00001 -0.00002 -2.66365 D20 -0.00033 -0.00000 -0.00001 0.00000 -0.00000 -0.00033 D21 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D22 -0.00178 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13614 -0.00000 -0.00000 0.00000 -0.00000 -3.13614 D24 0.00320 0.00000 0.00001 -0.00000 0.00000 0.00320 D25 3.13777 -0.00000 -0.00000 0.00000 -0.00000 3.13777 D26 -0.00613 0.00000 -0.00000 0.00000 -0.00000 -0.00613 D27 -3.12042 0.00000 -0.00000 0.00000 0.00000 -3.12042 D28 0.01198 0.00000 0.00000 -0.00000 0.00000 0.01198 D29 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13968 D30 0.89624 -0.00000 -0.00000 -0.00001 -0.00001 0.89623 D31 3.01448 -0.00000 -0.00000 -0.00001 -0.00001 3.01446 D32 -1.15066 0.00000 -0.00000 -0.00001 -0.00001 -1.15067 D33 3.02707 -0.00000 -0.00000 -0.00001 -0.00001 3.02706 D34 -1.13788 -0.00000 -0.00000 -0.00001 -0.00001 -1.13789 D35 0.98018 0.00000 -0.00000 -0.00001 -0.00001 0.98016 D36 -1.16550 -0.00000 -0.00000 -0.00001 -0.00001 -1.16551 D37 0.95274 -0.00000 -0.00000 -0.00001 -0.00001 0.95272 D38 3.07079 0.00000 -0.00000 -0.00001 -0.00001 3.07078 D39 -1.04190 0.00000 -0.00000 -0.00001 -0.00001 -1.04190 D40 1.08789 -0.00000 -0.00000 -0.00000 -0.00001 1.08788 D41 -3.13039 0.00000 -0.00000 -0.00001 -0.00001 -3.13039 D42 3.12659 0.00000 -0.00000 -0.00001 -0.00001 3.12658 D43 -1.02681 -0.00000 -0.00000 -0.00000 -0.00001 -1.02681 D44 1.03810 0.00000 -0.00000 -0.00001 -0.00001 1.03809 D45 1.01736 0.00000 -0.00000 -0.00001 -0.00001 1.01735 D46 -3.13603 -0.00000 -0.00000 -0.00000 -0.00001 -3.13604 D47 -1.07113 0.00000 -0.00000 -0.00001 -0.00001 -1.07113 D48 -0.01729 0.00000 0.00000 -0.00000 0.00000 -0.01728 D49 -3.14011 0.00000 0.00000 -0.00000 0.00000 -3.14011 D50 2.06179 -0.00000 0.00000 -0.00000 -0.00000 2.06179 D51 -1.06103 -0.00000 0.00000 -0.00000 0.00000 -1.06103 D52 -2.11156 0.00000 0.00000 -0.00000 -0.00000 -2.11156 D53 1.04879 0.00000 0.00000 -0.00000 0.00000 1.04879 D54 0.99815 -0.00000 -0.00000 -0.00000 -0.00000 0.99815 D55 3.09382 -0.00000 -0.00000 -0.00000 -0.00001 3.09382 D56 -1.09639 -0.00000 -0.00000 -0.00000 -0.00000 -1.09640 D57 -1.14602 -0.00000 -0.00000 -0.00001 -0.00001 -1.14603 D58 0.94965 -0.00000 -0.00000 -0.00001 -0.00001 0.94964 D59 3.04262 -0.00000 -0.00000 -0.00001 -0.00001 3.04262 D60 3.07459 0.00000 -0.00000 -0.00000 -0.00001 3.07458 D61 -1.11293 0.00000 -0.00000 -0.00000 -0.00001 -1.11293 D62 0.98005 0.00000 -0.00000 -0.00000 -0.00000 0.98004 D63 2.37882 0.00000 0.00001 0.00001 0.00003 2.37884 D64 -0.79242 0.00000 0.00001 0.00001 0.00002 -0.79239 D65 -1.75306 0.00000 0.00001 0.00001 0.00003 -1.75303 D66 1.35889 0.00000 0.00001 0.00001 0.00003 1.35892 D67 0.31799 0.00000 0.00001 0.00001 0.00003 0.31801 D68 -2.85325 0.00000 0.00001 0.00001 0.00002 -2.85323 D69 -0.01217 -0.00000 -0.00000 0.00000 0.00000 -0.01217 D70 -3.13873 -0.00000 -0.00000 0.00000 -0.00000 -3.13873 D71 3.10508 0.00000 0.00000 0.00000 0.00000 3.10508 D72 -0.02148 -0.00000 0.00000 0.00000 0.00000 -0.02148 D73 2.84622 0.00000 0.00001 0.00000 0.00002 2.84624 D74 -0.29870 0.00000 0.00002 0.00000 0.00002 -0.29868 D75 -0.31115 0.00000 0.00002 0.00001 0.00002 -0.31112 D76 2.82712 0.00000 0.00002 0.00000 0.00002 2.82714 D77 3.12659 0.00000 0.00000 0.00000 0.00000 3.12659 D78 -0.03415 0.00000 0.00000 -0.00000 0.00000 -0.03414 D79 -0.01171 -0.00000 0.00000 0.00000 0.00000 -0.01171 D80 3.11074 0.00000 0.00000 0.00000 0.00000 3.11074 D81 -3.12969 -0.00000 -0.00000 0.00000 -0.00000 -3.12970 D82 0.00539 -0.00000 -0.00000 -0.00000 -0.00000 0.00539 D83 0.00864 -0.00000 -0.00000 0.00000 -0.00000 0.00864 D84 -3.13946 0.00000 -0.00000 -0.00000 -0.00000 -3.13946 D85 0.00649 0.00000 -0.00000 -0.00000 -0.00000 0.00649 D86 3.13877 0.00000 -0.00000 -0.00000 -0.00000 3.13877 D87 -3.11616 0.00000 -0.00000 -0.00000 -0.00000 -3.11616 D88 0.01612 -0.00000 -0.00000 -0.00000 -0.00000 0.01612 D89 3.14058 -0.00000 -0.00000 0.00000 0.00000 3.14058 D90 0.00191 -0.00000 -0.00000 0.00000 0.00000 0.00191 D91 0.00825 -0.00000 -0.00000 0.00000 -0.00000 0.00825 D92 -3.13042 -0.00000 -0.00000 -0.00000 -0.00000 -3.13042 D93 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D94 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D95 -0.00493 -0.00000 0.00000 0.00000 0.00000 -0.00492 D96 3.13918 -0.00000 -0.00000 0.00000 0.00000 3.13918 D97 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D98 -3.13546 -0.00000 -0.00000 0.00000 0.00000 -3.13546 D99 3.13864 0.00000 0.00000 -0.00000 -0.00000 3.13864 D100 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 0.00000 0.00000 0.00000 -3.12467 D102 0.01280 0.00000 0.00000 -0.00000 0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 D104 3.13660 0.00000 -0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 -0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 -0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 -0.00000 -0.00000 -0.00000 -3.13786 D108 0.00031 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D109 -3.14082 0.00000 -0.00000 0.00000 -0.00000 -3.14082 D110 0.00089 0.00000 -0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 0.00000 3.14144 D114 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 -0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 -0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.544022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972956 7.928181 6.664827 2 9 0 -2.016162 10.804519 2.820272 3 9 0 2.344724 9.414229 -0.075983 4 8 0 1.087817 8.427462 4.442846 5 7 0 1.127873 11.183905 5.098881 6 7 0 2.113228 10.903732 5.981253 7 7 0 2.743738 12.571440 4.596213 8 7 0 -0.486055 7.382807 6.488524 9 7 0 3.760054 4.253353 12.002154 10 6 0 3.054938 11.758989 5.639482 11 6 0 1.526738 12.177217 4.283544 12 6 0 -0.105711 10.428690 5.104395 13 6 0 -0.056830 9.192874 4.166627 14 6 0 -1.345894 8.330527 4.365780 15 6 0 -1.351036 7.105479 3.440787 16 6 0 -1.469457 7.876117 5.796967 17 6 0 -2.189803 7.236943 8.030565 18 6 0 -0.870085 7.019973 7.764921 19 6 0 2.981413 4.724935 11.288180 20 6 0 0.124260 6.439276 8.684710 21 6 0 -0.111590 6.383526 10.062082 22 6 0 0.818878 5.820929 10.917628 23 6 0 2.013450 5.308011 10.404199 24 6 0 2.264015 5.367364 9.031247 25 6 0 1.324902 5.929145 8.183005 26 6 0 0.055928 9.654895 2.717217 27 6 0 1.166437 9.314375 1.949496 28 6 0 1.262907 9.758380 0.642229 29 6 0 0.289378 10.541637 0.048761 30 6 0 -0.823600 10.889378 0.803620 31 6 0 -0.916905 10.443663 2.108419 32 1 0 3.998574 11.804249 6.164349 33 1 0 0.904346 12.576053 3.495502 34 1 0 0.953501 8.014719 5.316066 35 1 0 -2.208352 8.957941 4.130505 36 1 0 -2.739667 7.013035 8.931705 37 1 0 -1.023519 6.799267 10.475480 38 1 0 0.630532 5.783516 11.984225 39 1 0 3.191751 4.971226 8.635013 40 1 0 1.514480 5.971098 7.117716 41 1 0 1.950160 8.707148 2.381128 42 1 0 0.405455 10.868383 -0.977351 43 1 0 -1.620078 11.499993 0.395493 44 1 0 -0.926488 11.086846 4.818661 45 1 0 -0.258438 10.105046 6.133486 46 1 0 -0.459457 6.501167 3.614677 47 1 0 -2.233445 6.489532 3.626983 48 1 0 -1.363312 7.411836 2.393477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895853 0.000000 3 F 8.713472 5.416505 0.000000 4 O 4.655788 4.232946 4.793052 0.000000 5 N 5.465229 3.901403 5.602829 2.833719 0.000000 6 N 5.932153 5.201298 6.241980 3.090319 1.352036 7 N 7.649811 5.378905 5.653018 4.465215 2.188366 8 N 2.552095 5.244560 7.431874 2.784453 4.357089 9 N 9.344776 12.672387 13.210572 9.039202 10.129961 10 C 7.215395 5.880052 6.218428 4.049762 2.082438 11 C 6.631143 4.071560 5.225771 3.778715 1.345561 12 C 4.112005 3.001381 5.819801 2.422203 1.446413 13 C 4.042802 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993074 5.875741 2.436859 3.846911 15 C 3.701607 3.809243 5.599701 2.949537 5.052507 16 C 1.736779 4.211310 7.169750 2.945722 4.263204 17 C 1.719411 6.317032 9.540368 5.003184 5.931295 18 C 2.541085 6.331337 8.806091 4.104947 5.332724 19 C 8.190890 11.560387 12.310120 8.009557 9.135717 20 C 3.986165 7.617636 9.514754 4.782754 6.031328 21 C 4.702628 8.695768 10.862735 6.098530 7.015218 22 C 6.074934 9.921733 11.666169 6.984923 7.919269 23 C 6.761097 10.196338 11.260772 6.791575 7.965976 24 C 6.291548 9.298321 9.966207 5.639243 7.112417 25 C 4.977207 7.980657 9.022014 4.504063 6.096159 26 C 5.266812 2.371879 3.619181 2.355671 3.026427 27 C 6.425765 3.620458 2.345400 2.647563 3.662683 28 C 7.587085 4.073153 1.343353 4.030718 4.681037 29 C 7.825938 3.614677 2.347564 4.941176 5.159389 30 C 6.909571 2.344417 3.603893 4.791504 4.726971 31 C 5.596057 1.358424 4.058272 3.678794 3.697558 32 H 7.992284 6.954089 6.883979 4.778992 3.124255 33 H 6.832335 3.481901 4.982702 4.259334 2.135149 34 H 4.152554 4.778166 5.741805 0.975147 3.181402 35 H 2.840390 2.272333 6.215565 3.353162 4.125902 36 H 2.455739 7.228307 10.618626 6.066308 6.858905 37 H 4.426717 8.696528 11.380531 6.595562 7.263702 38 H 6.773529 10.779308 12.710986 8.004496 8.764674 39 H 7.115393 9.744786 9.815253 5.826351 7.440511 40 H 4.916540 7.368542 8.018339 3.656596 5.603438 41 H 6.572210 4.508161 2.587091 2.252230 3.767845 42 H 8.857840 4.504470 2.586076 5.983498 6.127155 43 H 7.341163 2.553453 4.504704 5.757969 5.456464 44 H 4.192079 2.293612 6.120132 3.357229 2.075655 45 H 3.519897 3.815264 6.768396 2.735864 2.038677 46 H 4.202078 4.644700 5.474517 2.605866 5.162414 47 H 3.441668 4.395123 6.574607 3.930902 5.958363 48 H 4.593691 3.481187 4.884398 3.352528 5.268180 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405736 6.397994 0.000000 9 N 9.120901 11.183535 7.630403 0.000000 10 C 1.317228 1.358431 5.693020 9.864855 0.000000 11 C 2.201806 1.316914 5.647976 11.285046 2.085397 12 C 2.432742 3.601248 3.367177 10.032846 3.470694 13 C 3.305912 4.409357 2.975195 10.018132 4.293873 14 C 4.603983 5.896060 2.478616 10.050286 5.722236 15 C 5.734267 6.926681 3.180220 10.370866 6.775103 16 C 4.694257 6.421750 1.299494 8.886875 5.964197 17 C 6.013409 8.036881 2.302590 7.750879 7.326219 18 C 5.212026 7.342971 1.381418 6.859047 6.510113 19 C 8.191138 10.315356 6.490325 1.156906 9.021702 20 C 5.585341 7.821822 2.466975 5.385415 6.794235 21 C 6.483459 8.736070 3.729491 4.826090 7.647346 22 C 7.202640 9.446416 4.874349 3.504855 8.253445 23 C 7.133337 9.328635 5.087712 2.591600 8.087171 24 C 6.322702 8.473392 4.253273 3.507912 7.278908 25 C 5.496880 7.681033 2.874712 4.829508 6.591632 26 C 4.055368 4.388756 4.436090 11.362538 4.686247 27 C 4.435936 4.483465 5.202351 11.549750 4.812335 28 C 5.526306 5.073476 6.548388 12.868138 5.673302 29 C 6.217073 5.551873 7.214572 13.945312 6.355032 30 C 5.952566 5.471653 6.687908 13.800503 6.259779 31 C 4.938847 4.910892 5.360951 12.572982 5.474854 32 H 2.097375 2.149941 6.306040 9.547403 1.080732 33 H 3.230636 2.143582 6.153145 12.238690 3.144724 34 H 3.183368 4.948418 1.961197 8.168744 4.305832 35 H 5.087969 6.147964 3.317772 10.941567 6.150212 36 H 6.884278 8.930851 3.344343 7.699992 8.181703 37 H 6.847182 9.059581 4.065121 5.629829 8.038628 38 H 8.028117 10.253013 5.831572 3.483623 9.046534 39 H 6.587889 8.618345 4.893812 3.489406 7.420623 40 H 5.097149 7.171720 2.528032 5.643668 6.169106 41 H 4.220482 4.524281 4.955777 10.755285 4.599036 42 H 7.165187 6.279536 8.287540 14.949231 7.182995 43 H 6.744910 6.151173 7.440582 14.702864 7.030098 44 H 3.259605 3.965357 4.086849 10.966444 4.120349 45 H 2.507165 4.178441 2.754714 9.210421 3.736045 46 H 5.621563 6.933404 3.006159 9.654363 6.640444 47 H 6.627316 7.918419 3.469831 10.538787 7.732032 48 H 6.095228 6.952799 4.188058 11.338059 6.996801 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380482 1.552109 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891888 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975750 2.527325 1.506669 2.481832 17 C 7.229048 4.805534 4.827552 3.916472 4.667641 18 C 6.667976 4.391129 4.281425 3.673976 4.351638 19 C 10.330417 8.961158 8.939235 8.924432 9.274625 20 C 7.366218 5.365348 5.294164 4.938758 5.488082 21 C 8.345207 6.398597 6.530837 6.145094 6.774879 22 C 9.214908 7.475293 7.596900 7.342413 7.890611 23 C 9.213321 7.668123 7.634496 7.542101 7.939758 24 C 8.334168 6.830284 6.609491 6.601390 6.880616 25 C 7.367831 5.636524 5.356529 5.241278 5.570730 26 C 3.313422 2.514658 1.525440 2.537088 3.000438 27 C 3.711260 3.579587 2.535115 3.621904 3.666176 28 C 4.379447 4.715226 3.805638 4.765442 4.658595 29 C 4.705270 5.072306 4.346934 5.118572 5.099410 30 C 4.392321 4.384548 3.843940 4.416955 4.642277 31 C 3.702400 3.103890 2.557425 3.121707 3.620380 32 H 3.128339 4.456548 5.220773 6.623060 7.623290 33 H 1.080486 2.867040 3.580526 4.883180 5.917510 34 H 4.326787 2.644615 1.931328 2.507986 3.107134 35 H 4.933361 2.744570 2.164613 1.092171 2.154604 36 H 8.153305 5.766518 5.886874 4.952379 5.664541 37 H 8.588727 6.547033 6.816559 6.306910 7.048967 38 H 10.049034 8.333772 8.556344 8.272498 8.869302 39 H 8.581017 7.288513 6.952845 7.078239 7.223013 40 H 6.822653 5.152534 4.643036 4.617553 4.797688 41 H 3.979930 3.821844 2.729825 3.865832 3.819178 42 H 5.536003 6.119008 5.429691 6.169034 6.063386 43 H 5.047576 5.061102 4.689136 5.087620 5.353313 44 H 2.737439 1.090178 2.183709 2.824588 4.234391 45 H 3.301973 1.089541 2.177439 2.730615 4.176338 46 H 6.050611 4.215428 2.777056 2.167137 1.091028 47 H 6.849803 4.714548 3.512396 2.173208 1.092111 48 H 5.885031 4.246415 2.832499 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718351 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753229 2.486497 3.719713 1.397670 26 C 3.869847 6.254716 5.768850 10.311372 6.779074 27 C 4.880528 7.249790 6.575018 10.562581 7.396987 28 C 6.130257 8.536179 7.923463 11.900635 8.774649 29 C 6.575741 8.987576 8.560701 12.938532 9.562230 30 C 5.867741 8.211913 7.964557 12.743802 9.100188 31 C 4.528023 6.853840 6.612099 11.496467 7.769603 32 H 6.742741 7.914483 7.011060 8.798008 7.081346 33 H 5.746397 7.658109 7.228179 11.255225 8.074431 34 H 2.474106 4.225375 3.211211 7.113455 3.810173 35 H 2.119766 4.262939 4.330781 9.802261 5.703117 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821510 2.743974 2.723855 4.582882 2.157279 38 H 6.860838 5.069336 4.645773 2.670527 3.401931 39 H 6.182212 5.870260 4.631731 2.672863 3.401049 40 H 3.778539 4.019623 2.684244 4.593211 2.146479 41 H 4.904319 7.156600 6.307580 9.811069 6.943507 42 H 7.639393 10.053122 9.636627 13.957821 10.632566 43 H 6.506234 8.763133 8.656878 13.628124 9.867354 44 H 3.400100 5.170497 5.022259 9.879285 6.135985 45 H 2.558893 3.943994 3.543073 8.124844 4.482529 46 H 2.770014 4.799534 4.202654 8.595187 5.103900 47 H 2.686098 4.466773 4.388923 9.434113 5.580493 48 H 3.436651 5.700038 5.408257 10.257281 6.537458 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042199 9.084500 9.045275 7.945159 6.735455 27 C 8.719936 9.630802 9.394167 8.181367 7.095176 28 C 10.100125 11.012925 10.754774 9.521495 8.457552 29 C 10.849759 11.861607 11.730233 10.552599 9.408152 30 C 10.321278 11.431538 11.461746 10.378817 9.147420 31 C 8.966270 10.098751 10.187338 9.154923 7.893489 32 H 7.840281 8.276729 8.007381 7.256810 6.763161 33 H 9.082923 10.036282 10.088837 9.190123 8.144380 34 H 5.130290 6.017336 5.859936 4.746420 3.564673 35 H 6.797620 8.066598 8.396716 7.543977 6.170920 36 H 2.929304 4.245968 5.259987 5.268298 4.272715 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285354 9.081954 8.713656 7.448271 6.462973 42 H 11.926876 12.928195 12.768831 11.570976 10.447659 43 H 11.040685 12.203098 12.317360 11.281470 10.017615 44 H 7.090751 8.244610 8.557827 7.787019 6.556634 45 H 5.413423 6.511704 6.812636 6.099624 4.913822 46 H 6.457855 7.445130 7.323695 6.167823 4.937689 47 H 6.776725 7.932037 8.084724 7.119865 5.808029 48 H 7.837840 8.941705 8.944287 7.835647 6.553129 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660998 5.655568 6.493325 7.263108 7.268271 33 H 3.139857 3.619028 4.026042 4.049328 3.616199 34 H 3.201536 3.615002 4.998084 5.879701 5.637723 35 H 2.758640 4.033986 4.985821 5.040573 4.088539 36 H 7.308533 8.324966 9.605881 10.026607 9.206689 37 H 8.337294 9.155003 10.520311 11.155515 10.503041 38 H 10.059582 10.651288 12.034962 12.853459 12.377005 39 H 8.172543 8.225629 9.514298 10.638466 10.605577 40 H 5.921329 6.165154 7.505913 8.506517 8.338100 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726113 3.969143 4.899067 4.952527 4.021210 45 H 3.460109 4.490122 5.708640 6.124915 5.416831 46 H 3.319195 3.651096 4.734070 5.440763 5.224082 47 H 4.011038 4.727886 5.640798 5.965557 5.414581 48 H 2.674016 3.196311 3.933213 4.245554 3.861636 31 32 33 34 35 31 C 0.000000 32 H 6.516418 0.000000 33 H 3.128585 4.158445 0.000000 34 H 4.437025 4.934834 4.911480 0.000000 35 H 2.822062 7.124881 4.814857 3.506072 0.000000 36 H 7.851682 8.718824 8.589430 5.264571 5.207349 37 H 9.126922 8.298019 9.263262 5.657339 6.806058 38 H 11.029192 9.025735 10.875290 7.038957 8.934045 39 H 9.456482 7.310633 9.459396 5.028719 8.083663 40 H 7.142026 6.411340 7.557653 2.781551 5.630643 41 H 3.363022 5.301018 4.159805 3.175949 4.518456 42 H 3.383933 8.049237 4.813672 6.931872 6.047476 43 H 2.131760 8.058630 4.140130 6.556103 4.556139 44 H 2.785532 5.155752 2.705631 3.635896 2.578560 45 H 4.092603 4.583710 3.796959 2.550772 3.021581 46 H 4.245155 7.382246 6.227230 2.679929 3.059485 47 H 4.435591 8.574527 6.848997 3.916098 2.519366 48 H 3.077744 7.890665 5.746813 3.777912 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318211 0.000000 38 H 4.710396 2.458443 0.000000 39 H 6.280026 4.949500 4.293819 0.000000 40 H 4.740671 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831835 10.124649 7.389840 5.487354 42 H 11.088052 12.237934 13.925120 11.616257 9.525935 43 H 9.708409 11.138171 13.116481 11.561496 9.251077 44 H 6.066358 7.098758 9.049582 8.302123 6.116769 45 H 4.852532 5.510576 7.327826 6.672147 4.604506 46 H 5.807939 6.890403 8.470681 6.393420 4.055698 47 H 5.354474 6.961449 8.862523 7.537796 5.147906 48 H 6.693417 8.112304 9.930221 8.103206 5.716279 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458658 5.951096 4.496240 0.000000 45 H 4.572987 7.182439 6.060074 1.771719 0.000000 46 H 3.492027 6.395886 6.057924 4.764048 4.401449 47 H 4.896175 6.880263 5.993619 4.925803 4.822359 48 H 3.557680 5.141861 4.557509 4.424707 4.739387 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308879 0.0724179 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5213365524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= 0.000008 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000014 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 66. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1652 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 66. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 3151 1481. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000174 -0.000000413 -0.000000513 2 9 0.000000110 -0.000000081 -0.000000179 3 9 0.000000739 0.000000829 0.000000381 4 8 0.000000237 0.000000337 -0.000000002 5 7 -0.000000472 0.000000239 0.000000503 6 7 -0.000000089 -0.000000264 0.000000209 7 7 -0.000000499 0.000000446 0.000000955 8 7 -0.000000094 -0.000000396 -0.000000104 9 7 -0.000000338 -0.000000200 0.000000151 10 6 -0.000000667 0.000000675 0.000000760 11 6 -0.000000092 0.000000279 0.000000395 12 6 -0.000000349 -0.000000006 0.000000214 13 6 0.000000096 0.000000086 0.000000054 14 6 0.000000081 -0.000000216 -0.000000308 15 6 0.000000584 0.000000025 -0.000000384 16 6 0.000000205 -0.000000244 -0.000000228 17 6 -0.000000157 -0.000000705 -0.000000515 18 6 0.000000001 -0.000000294 -0.000000512 19 6 -0.000000381 -0.000000146 -0.000000042 20 6 -0.000000244 -0.000000360 -0.000000182 21 6 -0.000000364 -0.000000385 -0.000000349 22 6 -0.000000533 -0.000000442 -0.000000157 23 6 -0.000000227 -0.000000296 -0.000000026 24 6 -0.000000038 -0.000000096 -0.000000088 25 6 -0.000000148 -0.000000199 -0.000000155 26 6 0.000000274 0.000000249 0.000000116 27 6 0.000000487 0.000000463 0.000000153 28 6 0.000000551 0.000000604 0.000000280 29 6 0.000000504 0.000000540 0.000000207 30 6 0.000000367 0.000000293 0.000000070 31 6 0.000000125 0.000000225 -0.000000025 32 1 -0.000000622 0.000000436 0.000000856 33 1 -0.000000348 0.000000290 0.000000486 34 1 0.000000006 0.000000005 0.000000110 35 1 0.000000101 -0.000000296 -0.000000382 36 1 -0.000000333 -0.000000793 -0.000000626 37 1 -0.000000463 -0.000000704 -0.000000372 38 1 -0.000000596 -0.000000593 -0.000000201 39 1 0.000000034 0.000000076 0.000000073 40 1 0.000000123 0.000000004 -0.000000033 41 1 0.000000451 0.000000513 0.000000266 42 1 0.000000639 0.000000651 0.000000238 43 1 0.000000353 0.000000215 0.000000005 44 1 -0.000000320 -0.000000152 0.000000076 45 1 -0.000000307 -0.000000124 0.000000095 46 1 0.000000582 0.000000044 -0.000000301 47 1 0.000000582 -0.000000174 -0.000000598 48 1 0.000000623 0.000000055 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000955 RMS 0.000000376 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 0.000000077 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= -3.91D-11 DEPred=-7.54D-11 R= 5.18D-01 Trust test= 5.18D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.49668394D-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: 0.52193 0.47807 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 -0.00000 0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 -0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 -0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 0.00000 2.95486 R22 2.88266 0.00000 -0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 -0.00000 0.00000 -0.00000 2.06390 R26 2.06174 0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 -0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 -0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 -0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 0.00000 -0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 -0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 -0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 -0.00000 0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 -0.00000 0.00000 0.00000 1.92950 A13 2.14561 -0.00000 -0.00000 0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 -0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 -0.00000 -0.00000 0.00000 -0.00000 1.90274 A17 1.85277 0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92414 0.00000 -0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 -0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 0.00000 -0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 0.00000 -0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 -0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 0.00000 -0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 -0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 0.00000 0.00000 -0.00000 0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 -0.00000 0.00000 -0.00000 0.00000 1.92118 A34 1.92844 0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 -0.00000 0.00000 -0.00000 1.93297 A36 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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 0.000016 0.000004 NO Predicted change in Energy=-2.543734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972950 7.928199 6.664833 2 9 0 -2.016155 10.804523 2.820279 3 9 0 2.344724 9.414229 -0.075985 4 8 0 1.087822 8.427459 4.442846 5 7 0 1.127874 11.183910 5.098869 6 7 0 2.113250 10.903734 5.981218 7 7 0 2.743713 12.571471 4.596190 8 7 0 -0.486056 7.382800 6.488526 9 7 0 3.760042 4.253337 12.002160 10 6 0 3.054941 11.759011 5.639444 11 6 0 1.526714 12.177234 4.283535 12 6 0 -0.105704 10.428685 5.104400 13 6 0 -0.056825 9.192871 4.166628 14 6 0 -1.345888 8.330523 4.365782 15 6 0 -1.351025 7.105472 3.440793 16 6 0 -1.469454 7.876118 5.796970 17 6 0 -2.189801 7.236956 8.030570 18 6 0 -0.870086 7.019973 7.764924 19 6 0 2.981402 4.724922 11.288185 20 6 0 0.124256 6.439271 8.684713 21 6 0 -0.111598 6.383516 10.062085 22 6 0 0.818867 5.820915 10.917631 23 6 0 2.013441 5.308000 10.404204 24 6 0 2.264010 5.367358 9.031252 25 6 0 1.324899 5.929141 8.183010 26 6 0 0.055932 9.654895 2.717219 27 6 0 1.166439 9.314374 1.949497 28 6 0 1.262908 9.758380 0.642230 29 6 0 0.289380 10.541641 0.048765 30 6 0 -0.823596 10.889383 0.803626 31 6 0 -0.916901 10.443666 2.108424 32 1 0 3.998586 11.804276 6.164295 33 1 0 0.904304 12.576072 3.495509 34 1 0 0.953504 8.014709 5.316062 35 1 0 -2.208347 8.957935 4.130501 36 1 0 -2.739666 7.013056 8.931712 37 1 0 -1.023528 6.799254 10.475483 38 1 0 0.630518 5.783498 11.984228 39 1 0 3.191747 4.971222 8.635019 40 1 0 1.514481 5.971099 7.117722 41 1 0 1.950161 8.707144 2.381126 42 1 0 0.405457 10.868389 -0.977347 43 1 0 -1.620073 11.500001 0.395501 44 1 0 -0.926490 11.086835 4.818679 45 1 0 -0.258414 10.105037 6.133492 46 1 0 -0.459448 6.501161 3.614689 47 1 0 -2.233436 6.489526 3.626986 48 1 0 -1.363296 7.411826 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895844 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655788 4.232946 4.793051 0.000000 5 N 5.465222 3.901388 5.602822 2.833725 0.000000 6 N 5.932164 5.201285 6.241947 3.090312 1.352036 7 N 7.649803 5.378876 5.653015 4.465235 2.188366 8 N 2.552095 5.244562 7.431878 2.784459 4.357104 9 N 9.344777 12.672388 13.210583 9.039208 10.129984 10 C 7.215401 5.880030 6.218403 4.049771 2.082438 11 C 6.631127 4.071532 5.225777 3.778732 1.345561 12 C 4.111992 3.001381 5.819802 2.422202 1.446413 13 C 4.042797 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993077 5.875740 2.436859 3.846912 15 C 3.701615 3.809254 5.599700 2.949532 5.052506 16 C 1.736779 4.211309 7.169751 2.945724 4.263208 17 C 1.719411 6.317025 9.540370 5.003187 5.931297 18 C 2.541085 6.331335 8.806095 4.104951 5.332735 19 C 8.190890 11.560388 12.310131 8.009563 9.135740 20 C 3.986165 7.617635 9.514761 4.782760 6.031345 21 C 4.702627 8.695769 10.862743 6.098538 7.015240 22 C 6.074933 9.921734 11.666179 6.984931 7.919292 23 C 6.761097 10.196339 11.260782 6.791582 7.965998 24 C 6.291550 9.298320 9.966215 5.639247 7.112434 25 C 4.977208 7.980656 9.022021 4.504068 6.096174 26 C 5.266807 2.371879 3.619182 2.355671 3.026418 27 C 6.425762 3.620458 2.345400 2.647563 3.662677 28 C 7.587082 4.073153 1.343353 4.030718 4.681026 29 C 7.825933 3.614677 2.347564 4.941176 5.159374 30 C 6.909565 2.344417 3.603893 4.791504 4.726954 31 C 5.596050 1.358424 4.058273 3.678795 3.697543 32 H 7.992297 6.954067 6.883943 4.778998 3.124255 33 H 6.832308 3.481868 4.982734 4.259356 2.135149 34 H 4.152554 4.778166 5.741804 0.975147 3.181417 35 H 2.840389 2.272335 6.215560 3.353163 4.125904 36 H 2.455738 7.228299 10.618627 6.066311 6.858905 37 H 4.426716 8.696529 11.380539 6.595571 7.263726 38 H 6.773528 10.779310 12.710996 8.004505 8.764700 39 H 7.115394 9.744786 9.815261 5.826353 7.440526 40 H 4.916542 7.368541 8.018345 3.656597 5.603449 41 H 6.572209 4.508162 2.587091 2.252230 3.767845 42 H 8.857836 4.504470 2.586076 5.983498 6.127140 43 H 7.341156 2.553453 4.504704 5.757969 5.456446 44 H 4.192048 2.293615 6.120145 3.357229 2.075655 45 H 3.519893 3.815273 6.768393 2.735856 2.038678 46 H 4.202084 4.644712 5.474524 2.605861 5.162415 47 H 3.441682 4.395132 6.574604 3.930899 5.958363 48 H 4.593699 3.481203 4.884392 3.352519 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405761 6.398019 0.000000 9 N 9.120935 11.183589 7.630403 0.000000 10 C 1.317228 1.358431 5.693050 9.864911 0.000000 11 C 2.201806 1.316914 5.647993 11.285081 2.085396 12 C 2.432743 3.601248 3.367178 10.032846 3.470694 13 C 3.305905 4.409362 2.975198 10.018135 4.293873 14 C 4.603986 5.896063 2.478615 10.050286 5.722241 15 C 5.734261 6.926685 3.180213 10.370858 6.775104 16 C 4.694270 6.421759 1.299494 8.886875 5.964211 17 C 6.013431 8.036888 2.302590 7.750880 7.326239 18 C 5.212053 7.342993 1.381418 6.859047 6.510144 19 C 8.191174 10.315408 6.490325 1.156906 9.021757 20 C 5.585375 7.821857 2.466975 5.385415 6.794278 21 C 6.483502 8.736109 3.729492 4.826090 7.647396 22 C 7.202684 9.446463 4.874350 3.504855 8.253500 23 C 7.133373 9.328683 5.087712 2.591600 8.087224 24 C 6.322729 8.473437 4.253272 3.507912 7.278953 25 C 5.496905 7.681071 2.874710 4.829508 6.591673 26 C 4.055347 4.388748 4.436093 11.362543 4.686231 27 C 4.435909 4.483465 5.202355 11.549758 4.812317 28 C 5.526274 5.073466 6.548392 12.868147 5.673276 29 C 6.217042 5.551850 7.214575 13.945319 6.354999 30 C 5.952539 5.471622 6.687910 13.800508 6.259747 31 C 4.938826 4.910868 5.360953 12.572986 5.474830 32 H 2.097375 2.149941 6.306075 9.547473 1.080732 33 H 3.230636 2.143583 6.153156 12.238720 3.144724 34 H 3.183380 4.948449 1.961202 8.168750 4.305858 35 H 5.087975 6.147960 3.317773 10.941569 6.150215 36 H 6.884300 8.930855 3.344343 7.699993 8.181723 37 H 6.847229 9.059618 4.065123 5.629829 8.038679 38 H 8.028165 10.253061 5.831573 3.483623 9.046594 39 H 6.587907 8.618391 4.893810 3.489406 7.420664 40 H 5.097162 7.171754 2.528029 5.643668 6.169137 41 H 4.220458 4.524296 4.955781 10.755294 4.599028 42 H 7.165153 6.279509 8.287543 14.949239 7.182958 43 H 6.744884 6.151135 7.440584 14.702867 7.030063 44 H 3.259608 3.965355 4.086839 10.966434 4.120349 45 H 2.507169 4.178440 2.754713 9.210410 3.736046 46 H 5.621555 6.933415 3.006149 9.654350 6.640448 47 H 6.627316 7.918423 3.469825 10.538779 7.732036 48 H 6.095215 6.952796 4.188052 11.338049 6.996792 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380485 1.552108 0.000000 14 C 4.801644 2.546742 1.563646 0.000000 15 C 5.891890 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975746 2.527325 1.506669 2.481832 17 C 7.229045 4.805524 4.827549 3.916472 4.667642 18 C 6.667987 4.391126 4.281426 3.673976 4.351635 19 C 10.330450 8.961157 8.939238 8.924432 9.274617 20 C 7.366239 5.365347 5.294166 4.938758 5.488076 21 C 8.345230 6.398599 6.530841 6.145094 6.774873 22 C 9.214937 7.475295 7.596905 7.342413 7.890604 23 C 9.213352 7.668123 7.634499 7.542101 7.939750 24 C 8.334197 6.830281 6.609492 6.601388 6.880607 25 C 7.367855 5.636520 5.356530 5.241276 5.570722 26 C 3.313418 2.514659 1.525440 2.537089 3.000441 27 C 3.711266 3.579588 2.535115 3.621903 3.666175 28 C 4.379447 4.715228 3.805638 4.765442 4.658597 29 C 4.705256 5.072307 4.346934 5.118572 5.099416 30 C 4.392298 4.384549 3.843940 4.416957 4.642286 31 C 3.702380 3.103890 2.557425 3.121709 3.620388 32 H 3.128339 4.456548 5.220772 6.623066 7.623290 33 H 1.080487 2.867040 3.580533 4.883177 5.917514 34 H 4.326811 2.644617 1.931328 2.507983 3.107121 35 H 4.933355 2.744576 2.164613 1.092171 2.154604 36 H 8.153298 5.766506 5.886871 4.952379 5.664544 37 H 8.588749 6.547037 6.816565 6.306913 7.048963 38 H 10.049064 8.333775 8.556350 8.272499 8.869296 39 H 8.581046 7.288508 6.952845 7.078236 7.223004 40 H 6.822674 5.152527 4.643035 4.617550 4.797680 41 H 3.979949 3.821846 2.729825 3.865830 3.819173 42 H 5.535989 6.119008 5.429691 6.169035 6.063392 43 H 5.047546 5.061103 4.689136 5.087622 5.353324 44 H 2.737436 1.090178 2.183709 2.824582 4.234389 45 H 3.301972 1.089541 2.177438 2.730622 4.176340 46 H 6.050620 4.215426 2.777057 2.167137 1.091028 47 H 6.849803 4.714548 3.512396 2.173207 1.092111 48 H 5.885029 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718352 3.028918 2.501466 3.717648 1.398531 22 C 5.973395 4.403678 3.772249 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540145 4.932869 3.762616 2.453798 2.418188 25 C 4.158403 3.753230 2.486498 3.719713 1.397670 26 C 3.869846 6.254713 5.768852 10.311376 6.779077 27 C 4.880529 7.249790 6.575021 10.562588 7.396993 28 C 6.130258 8.536179 7.923466 11.900643 8.774654 29 C 6.575741 8.987574 8.560702 12.938539 9.562233 30 C 5.867741 8.211910 7.964557 12.743806 9.100190 31 C 4.528022 6.853836 6.612099 11.496470 7.769605 32 H 6.742759 7.914513 7.011100 8.798078 7.081399 33 H 5.746391 7.658095 7.228181 11.255252 8.074443 34 H 2.474107 4.225378 3.211215 7.113461 3.810179 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490691 1.079139 2.203808 6.596904 2.931260 37 H 4.821511 2.743971 2.723855 4.582882 2.157279 38 H 6.860838 5.069334 4.645773 2.670527 3.401931 39 H 6.182212 5.870262 4.631731 2.672864 3.401049 40 H 3.778538 4.019626 2.684244 4.593211 2.146479 41 H 4.904320 7.156602 6.307584 9.811078 6.943514 42 H 7.639393 10.053120 9.636628 13.957828 10.632570 43 H 6.506234 8.763128 8.656877 13.628127 9.867356 44 H 3.400083 5.170470 5.022242 9.879276 6.135971 45 H 2.558895 3.943988 3.543068 8.124833 4.482522 46 H 2.770012 4.799533 4.202647 8.595174 5.103889 47 H 2.686100 4.466778 4.388921 9.434105 5.580488 48 H 3.436651 5.700040 5.408253 10.257271 6.537451 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042204 9.084505 9.045279 7.945162 6.735458 27 C 8.719942 9.630810 9.394174 8.181373 7.095181 28 C 10.100131 11.012932 10.754781 9.521501 8.457558 29 C 10.849764 11.861613 11.730239 10.552604 9.408156 30 C 10.321281 11.431542 11.461750 10.378820 9.147423 31 C 8.966273 10.098754 10.187341 9.154925 7.893491 32 H 7.840345 8.276800 8.007448 7.256866 6.763211 33 H 9.082936 10.036301 10.088861 9.190147 8.144400 34 H 5.130299 6.017344 5.859942 4.746423 3.564676 35 H 6.797623 8.066601 8.396718 7.543977 6.170920 36 H 2.929301 4.245966 5.259988 5.268301 4.272718 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285362 9.081963 8.713665 7.448278 6.462980 42 H 11.926880 12.928201 12.768838 11.570981 10.447663 43 H 11.040687 12.203101 12.317363 11.281472 10.017616 44 H 7.090738 8.244599 8.557817 7.787008 6.556622 45 H 5.413420 6.511699 6.812626 6.099610 4.913808 46 H 6.457844 7.445118 7.323682 6.167811 4.937677 47 H 6.776720 7.932030 8.084717 7.119858 5.808023 48 H 7.837835 8.941698 8.944278 7.835637 6.553120 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660979 5.655545 6.493291 7.263068 7.268234 33 H 3.139864 3.619053 4.026064 4.049332 3.616185 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985817 5.040569 4.088537 36 H 7.308530 8.324966 9.605880 10.026604 9.206684 37 H 8.337300 9.155010 10.520318 11.155520 10.503044 38 H 10.059588 10.651296 12.034971 12.853465 12.377009 39 H 8.172545 8.225634 9.514304 10.638471 10.605580 40 H 5.921330 6.165158 7.505917 8.506520 8.338101 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726121 3.969153 4.899080 4.952540 4.021221 45 H 3.460110 4.490119 5.708639 6.124917 5.416835 46 H 3.319203 3.651102 4.734079 5.440776 5.224096 47 H 4.011040 4.727884 5.640798 5.965560 5.414587 48 H 2.674018 3.196305 3.933211 4.245559 3.861647 31 32 33 34 35 31 C 0.000000 32 H 6.516391 0.000000 33 H 3.128569 4.158445 0.000000 34 H 4.437025 4.934859 4.911504 0.000000 35 H 2.822061 7.124886 4.814845 3.506071 0.000000 36 H 7.851676 8.718854 8.589410 5.264574 5.207349 37 H 9.126926 8.298084 9.263271 5.657349 6.806063 38 H 11.029196 9.025811 10.875309 7.038966 8.934048 39 H 9.456483 7.310683 9.459424 5.028719 8.083661 40 H 7.142026 6.411377 7.557672 2.781549 5.630642 41 H 3.363022 5.301003 4.159841 3.175947 4.518452 42 H 3.383933 8.049193 4.813675 6.931871 6.047472 43 H 2.131760 8.058591 4.140104 6.556103 4.556138 44 H 2.785540 5.155752 2.705626 3.635894 2.578558 45 H 4.092608 4.583711 3.796957 2.550766 3.021598 46 H 4.245167 7.382248 6.227244 2.679913 3.059485 47 H 4.435597 8.574532 6.848995 3.916088 2.519364 48 H 3.077755 7.890654 5.746817 3.777897 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318204 0.000000 38 H 4.710393 2.458442 0.000000 39 H 6.280030 4.949500 4.293819 0.000000 40 H 4.740675 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831844 10.124659 7.389846 5.487358 42 H 11.088049 12.237939 13.925127 11.616263 9.525939 43 H 9.708402 11.138174 13.116484 11.561497 9.251078 44 H 6.066327 7.098746 9.049572 8.302112 6.116755 45 H 4.852524 5.510579 7.327824 6.672129 4.604488 46 H 5.807940 6.890394 8.470669 6.393407 4.055687 47 H 5.354481 6.961445 8.862516 7.537789 5.147901 48 H 6.693420 8.112301 9.930214 8.103194 5.716270 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458667 5.951110 4.496250 0.000000 45 H 4.572981 7.182441 6.060081 1.771719 0.000000 46 H 3.492028 6.395900 6.057939 4.764045 4.401444 47 H 4.896170 6.880267 5.993627 4.925798 4.822364 48 H 3.557668 5.141866 4.557525 4.424711 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5211065246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000020 0.000002 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3278 3018. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2100 288. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 3 cycles NFock= 3 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 0.000000066 -0.000000709 -0.000000562 2 9 0.000000068 -0.000000078 -0.000000104 3 9 0.000000682 0.000000847 0.000000402 4 8 0.000000074 0.000000063 0.000000222 5 7 0.000000199 -0.000000471 -0.000000126 6 7 -0.000001050 0.000001144 0.000001162 7 7 -0.000000263 0.000000274 0.000000382 8 7 0.000000136 0.000000020 -0.000000425 9 7 -0.000000422 -0.000000125 0.000000038 10 6 -0.000000298 -0.000000163 0.000000564 11 6 -0.000000850 0.000000763 0.000001138 12 6 -0.000000025 -0.000000074 0.000000045 13 6 0.000000039 0.000000095 -0.000000020 14 6 0.000000232 -0.000000130 -0.000000240 15 6 0.000000516 -0.000000054 -0.000000378 16 6 -0.000000086 -0.000000305 -0.000000487 17 6 -0.000000372 -0.000000587 -0.000000480 18 6 -0.000000290 -0.000000464 -0.000000191 19 6 -0.000000326 -0.000000205 0.000000055 20 6 -0.000000142 -0.000000365 -0.000000204 21 6 -0.000000372 -0.000000528 -0.000000164 22 6 -0.000000333 -0.000000485 -0.000000251 23 6 -0.000000321 -0.000000226 -0.000000082 24 6 -0.000000099 -0.000000099 0.000000097 25 6 0.000000034 -0.000000183 -0.000000099 26 6 0.000000239 0.000000214 0.000000016 27 6 0.000000357 0.000000490 0.000000262 28 6 0.000000573 0.000000598 0.000000272 29 6 0.000000544 0.000000536 0.000000180 30 6 0.000000348 0.000000288 0.000000070 31 6 0.000000282 0.000000071 0.000000029 32 1 -0.000000530 0.000000480 0.000000899 33 1 -0.000000226 0.000000262 0.000000445 34 1 0.000000170 0.000000183 0.000000009 35 1 0.000000149 -0.000000233 -0.000000338 36 1 -0.000000278 -0.000000817 -0.000000638 37 1 -0.000000528 -0.000000667 -0.000000390 38 1 -0.000000580 -0.000000594 -0.000000256 39 1 0.000000001 0.000000086 0.000000082 40 1 0.000000103 -0.000000008 -0.000000150 41 1 0.000000429 0.000000567 0.000000255 42 1 0.000000637 0.000000648 0.000000235 43 1 0.000000330 0.000000221 -0.000000016 44 1 -0.000000225 -0.000000076 0.000000003 45 1 -0.000000338 -0.000000146 0.000000028 46 1 0.000000557 0.000000077 -0.000000339 47 1 0.000000558 -0.000000202 -0.000000591 48 1 0.000000630 0.000000070 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001162 RMS 0.000000406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000104 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= 2.59D-11 DEPred=-2.54D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.73904103D-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: 0.53631 0.46369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.782663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972949 7.928193 6.664831 2 9 0 -2.016162 10.804514 2.820271 3 9 0 2.344730 9.414236 -0.075980 4 8 0 1.087822 8.427467 4.442849 5 7 0 1.127867 11.183913 5.098876 6 7 0 2.113229 10.903743 5.981241 7 7 0 2.743717 12.571465 4.596207 8 7 0 -0.486053 7.382803 6.488524 9 7 0 3.760043 4.253330 12.002154 10 6 0 3.054930 11.759010 5.639470 11 6 0 1.526718 12.177235 4.283544 12 6 0 -0.105713 10.428691 5.104395 13 6 0 -0.056827 9.192875 4.166627 14 6 0 -1.345888 8.330523 4.365780 15 6 0 -1.351021 7.105472 3.440791 16 6 0 -1.469452 7.876118 5.796968 17 6 0 -2.189798 7.236953 8.030568 18 6 0 -0.870082 7.019974 7.764922 19 6 0 2.981405 4.724917 11.288180 20 6 0 0.124260 6.439272 8.684710 21 6 0 -0.111579 6.383547 10.062086 22 6 0 0.818886 5.820944 10.917631 23 6 0 2.013444 5.307997 10.404199 24 6 0 2.263998 5.367326 9.031244 25 6 0 1.324888 5.929112 8.183002 26 6 0 0.055931 9.654896 2.717217 27 6 0 1.166442 9.314379 1.949498 28 6 0 1.262912 9.758383 0.642231 29 6 0 0.289381 10.541637 0.048762 30 6 0 -0.823599 10.889376 0.803620 31 6 0 -0.916904 10.443661 2.108419 32 1 0 3.998569 11.804274 6.164331 33 1 0 0.904318 12.576070 3.495508 34 1 0 0.953504 8.014720 5.316068 35 1 0 -2.208349 8.957932 4.130499 36 1 0 -2.739662 7.013047 8.931710 37 1 0 -1.023496 6.799311 10.475486 38 1 0 0.630549 5.783550 11.984231 39 1 0 3.191723 4.971166 8.635007 40 1 0 1.514457 5.971047 7.117711 41 1 0 1.950166 8.707154 2.381131 42 1 0 0.405458 10.868383 -0.977350 43 1 0 -1.620078 11.499988 0.395491 44 1 0 -0.926494 11.086843 4.818663 45 1 0 -0.258435 10.105047 6.133487 46 1 0 -0.459442 6.501164 3.614687 47 1 0 -2.233430 6.489524 3.626984 48 1 0 -1.363292 7.411827 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895846 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655785 4.232946 4.793052 0.000000 5 N 5.465219 3.901398 5.602825 2.833721 0.000000 6 N 5.932149 5.201293 6.241968 3.090317 1.352036 7 N 7.649801 5.378896 5.653019 4.465225 2.188366 8 N 2.552095 5.244561 7.431875 2.784455 4.357098 9 N 9.344775 12.672392 13.210578 9.039207 10.129984 10 C 7.215389 5.880044 6.218418 4.049765 2.082438 11 C 6.631130 4.071551 5.225779 3.778726 1.345561 12 C 4.111994 3.001381 5.819801 2.422203 1.446413 13 C 4.042797 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993074 5.875741 2.436859 3.846912 15 C 3.701615 3.809247 5.599701 2.949533 5.052506 16 C 1.736779 4.211308 7.169750 2.945721 4.263205 17 C 1.719412 6.317028 9.540369 5.003183 5.931292 18 C 2.541084 6.331336 8.806092 4.104947 5.332729 19 C 8.190889 11.560392 12.310126 8.009562 9.135739 20 C 3.986164 7.617637 9.514757 4.782756 6.031340 21 C 4.702628 8.695762 10.862731 6.098524 7.015212 22 C 6.074934 9.921729 11.666166 6.984919 7.919269 23 C 6.761096 10.196342 11.260777 6.791580 7.965996 24 C 6.291547 9.298331 9.966219 5.639257 7.112454 25 C 4.977206 7.980667 9.022026 4.504078 6.096195 26 C 5.266808 2.371879 3.619181 2.355671 3.026424 27 C 6.425763 3.620458 2.345400 2.647563 3.662680 28 C 7.587083 4.073153 1.343353 4.030719 4.681032 29 C 7.825935 3.614677 2.347564 4.941177 5.159383 30 C 6.909566 2.344417 3.603893 4.791504 4.726965 31 C 5.596051 1.358424 4.058273 3.678795 3.697553 32 H 7.992281 6.954081 6.883964 4.778994 3.124255 33 H 6.832318 3.481891 4.982722 4.259347 2.135149 34 H 4.152551 4.778166 5.741806 0.975147 3.181409 35 H 2.840390 2.272333 6.215562 3.353162 4.125904 36 H 2.455739 7.228303 10.618627 6.066307 6.858901 37 H 4.426718 8.696514 11.380519 6.595549 7.263680 38 H 6.773530 10.779300 12.710979 8.004488 8.764665 39 H 7.115391 9.744803 9.815272 5.826372 7.440562 40 H 4.916537 7.368559 8.018359 3.656624 5.603492 41 H 6.572209 4.508162 2.587091 2.252231 3.767844 42 H 8.857837 4.504470 2.586076 5.983498 6.127149 43 H 7.341158 2.553453 4.504704 5.757970 5.456458 44 H 4.192062 2.293612 6.120135 3.357229 2.075655 45 H 3.519887 3.815267 6.768395 2.735861 2.038678 46 H 4.202084 4.644706 5.474523 2.605863 5.162414 47 H 3.441682 4.395126 6.574605 3.930900 5.958362 48 H 4.593699 3.481194 4.884394 3.352521 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405749 6.398007 0.000000 9 N 9.120931 11.183574 7.630403 0.000000 10 C 1.317228 1.358431 5.693034 9.864895 0.000000 11 C 2.201806 1.316914 5.647987 11.285076 2.085396 12 C 2.432742 3.601248 3.367181 10.032857 3.470694 13 C 3.305910 4.409361 2.975197 10.018137 4.293873 14 C 4.603984 5.896063 2.478615 10.050286 5.722238 15 C 5.734264 6.926684 3.180214 10.370855 6.775102 16 C 4.694260 6.421753 1.299494 8.886875 5.964201 17 C 6.013413 8.036880 2.302590 7.750878 7.326222 18 C 5.212037 7.342980 1.381418 6.859046 6.510125 19 C 8.191167 10.315392 6.490325 1.156906 9.021740 20 C 5.585360 7.821841 2.466975 5.385415 6.794257 21 C 6.483459 8.736068 3.729489 4.826090 7.647347 22 C 7.202646 9.446423 4.874347 3.504855 8.253454 23 C 7.133364 9.328667 5.087712 2.591600 8.087206 24 C 6.322749 8.473446 4.253275 3.507912 7.278964 25 C 5.496926 7.681083 2.874714 4.829508 6.591685 26 C 4.055360 4.388756 4.436091 11.362544 4.686241 27 C 4.435926 4.483467 5.202353 11.549756 4.812328 28 C 5.526294 5.073475 6.548390 12.868144 5.673292 29 C 6.217062 5.551867 7.214573 13.945318 6.355020 30 C 5.952557 5.471644 6.687909 13.800509 6.259768 31 C 4.938840 4.910885 5.360952 12.572988 5.474846 32 H 2.097375 2.149941 6.306056 9.547451 1.080732 33 H 3.230636 2.143583 6.153154 12.238716 3.144724 34 H 3.183375 4.948433 1.961198 8.168749 4.305843 35 H 5.087972 6.147964 3.317773 10.941569 6.150214 36 H 6.884282 8.930848 3.344343 7.699989 8.181705 37 H 6.847163 9.059557 4.065117 5.629830 8.038608 38 H 8.028113 10.253007 5.831569 3.483623 9.046531 39 H 6.587951 8.618420 4.893814 3.489406 7.420699 40 H 5.097213 7.171790 2.528037 5.643668 6.169179 41 H 4.220473 4.524289 4.955779 10.755291 4.599033 42 H 7.165174 6.279529 8.287541 14.949237 7.182982 43 H 6.744901 6.151161 7.440583 14.702869 7.030086 44 H 3.259606 3.965355 4.086849 10.966452 4.120348 45 H 2.507166 4.178440 2.754719 9.210429 3.736045 46 H 5.621559 6.933410 3.006149 9.654347 6.640445 47 H 6.627315 7.918422 3.469825 10.538774 7.732033 48 H 6.095221 6.952798 4.188052 11.338046 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801647 2.546742 1.563646 0.000000 15 C 5.891892 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975748 2.527324 1.506669 2.481832 17 C 7.229043 4.805528 4.827550 3.916472 4.667643 18 C 6.667982 4.391129 4.281426 3.673976 4.351634 19 C 10.330444 8.961168 8.939240 8.924432 9.274614 20 C 7.366231 5.365353 5.294166 4.938758 5.488075 21 C 8.345201 6.398588 6.530831 6.145091 6.774876 22 C 9.214910 7.475288 7.596897 7.342410 7.890605 23 C 9.213345 7.668132 7.634500 7.542100 7.939748 24 C 8.334212 6.830306 6.609504 6.601391 6.880601 25 C 7.367873 5.636546 5.356543 5.241279 5.570716 26 C 3.313425 2.514658 1.525440 2.537088 3.000439 27 C 3.711268 3.579587 2.535116 3.621904 3.666175 28 C 4.379453 4.715226 3.805638 4.765442 4.658596 29 C 4.705270 5.072306 4.346934 5.118572 5.099413 30 C 4.392317 4.384548 3.843940 4.416956 4.642281 31 C 3.702396 3.103890 2.557425 3.121707 3.620383 32 H 3.128339 4.456548 5.220772 6.623062 7.623288 33 H 1.080487 2.867040 3.580532 4.883182 5.917516 34 H 4.326801 2.644617 1.931328 2.507984 3.107126 35 H 4.933362 2.744574 2.164613 1.092171 2.154604 36 H 8.153298 5.766511 5.886872 4.952380 5.664544 37 H 8.588702 6.547010 6.816545 6.306905 7.048967 38 H 10.049024 8.333760 8.556337 8.272494 8.869298 39 H 8.581078 7.288545 6.952864 7.078241 7.222996 40 H 6.822713 5.152570 4.643059 4.617556 4.797669 41 H 3.979943 3.821845 2.729825 3.865832 3.819175 42 H 5.536003 6.119007 5.429691 6.169034 6.063389 43 H 5.047568 5.061102 4.689136 5.087620 5.353318 44 H 2.737436 1.090178 2.183709 2.824587 4.234391 45 H 3.301972 1.089541 2.177439 2.730618 4.176338 46 H 6.050619 4.215427 2.777057 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885033 4.246415 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793822 24 C 5.540147 4.932865 3.762616 2.453797 2.418187 25 C 4.158405 3.753226 2.486497 3.719712 1.397670 26 C 3.869846 6.254714 5.768851 10.311377 6.779077 27 C 4.880528 7.249790 6.575019 10.562586 7.396990 28 C 6.130257 8.536179 7.923464 11.900640 8.774651 29 C 6.575740 8.987575 8.560701 12.938537 9.562232 30 C 5.867740 8.211911 7.964557 12.743807 9.100190 31 C 4.528022 6.853838 6.612099 11.496472 7.769605 32 H 6.742746 7.914490 7.011076 8.798054 7.081371 33 H 5.746395 7.658100 7.228181 11.255249 8.074441 34 H 2.474105 4.225374 3.211211 7.113460 3.810175 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596900 2.931259 37 H 4.821506 2.743978 2.723854 4.582883 2.157278 38 H 6.860836 5.069338 4.645773 2.670527 3.401931 39 H 6.182214 5.870257 4.631731 2.672863 3.401049 40 H 3.778541 4.019619 2.684243 4.593211 2.146479 41 H 4.904320 7.156601 6.307582 9.811075 6.943510 42 H 7.639393 10.053121 9.636627 13.957826 10.632568 43 H 6.506233 8.763130 8.656878 13.628129 9.867356 44 H 3.400094 5.170486 5.022255 9.879293 6.135986 45 H 2.558893 3.943989 3.543073 8.124852 4.482533 46 H 2.770012 4.799534 4.202647 8.595171 5.103888 47 H 2.686101 4.466778 4.388921 9.434101 5.580487 48 H 3.436651 5.700040 5.408253 10.257269 6.537451 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042194 9.084496 9.045279 7.945171 6.735468 27 C 8.719931 9.630799 9.394172 8.181380 7.095189 28 C 10.100120 11.012922 10.754778 9.521507 8.457564 29 C 10.849753 11.861604 11.730237 10.552611 9.408163 30 C 10.321273 11.431535 11.461750 10.378828 9.147431 31 C 8.966264 10.098748 10.187342 9.154934 7.893500 32 H 7.840286 8.276743 8.007422 7.256874 6.763219 33 H 9.082914 10.036281 10.088857 9.190162 8.144417 34 H 5.130285 6.017333 5.859940 4.746433 3.564688 35 H 6.797619 8.066598 8.396718 7.543980 6.170924 36 H 2.929308 4.245970 5.259985 5.268294 4.272710 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285349 9.081951 8.713661 7.448284 6.462987 42 H 11.926870 12.928192 12.768836 11.570987 10.447670 43 H 11.040679 12.203094 12.317364 11.281481 10.017625 44 H 7.090738 8.244602 8.557833 7.787037 6.556652 45 H 5.413411 6.511697 6.812643 6.099644 4.913844 46 H 6.457848 7.445120 7.323680 6.167803 4.937669 47 H 6.776727 7.932035 8.084713 7.119847 5.808011 48 H 7.837836 8.941698 8.944276 7.835632 6.553116 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660991 5.655558 6.493311 7.263093 7.268258 33 H 3.139866 3.619045 4.026058 4.049337 3.616200 34 H 3.201537 3.615003 4.998084 5.879701 5.637723 35 H 2.758639 4.033985 4.985819 5.040571 4.088537 36 H 7.308531 8.324966 9.605880 10.026605 9.206686 37 H 8.337281 9.154991 10.520298 11.155502 10.503027 38 H 10.059574 10.651281 12.034955 12.853451 12.376997 39 H 8.172561 8.225648 9.514318 10.638485 10.605595 40 H 5.921350 6.165176 7.505933 8.506535 8.338118 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726115 3.969145 4.899070 4.952530 4.021213 45 H 3.460109 4.490121 5.708639 6.124915 5.416832 46 H 3.319200 3.651100 4.734076 5.440771 5.224090 47 H 4.011038 4.727885 5.640798 5.965557 5.414583 48 H 2.674015 3.196307 3.933211 4.245556 3.861641 31 32 33 34 35 31 C 0.000000 32 H 6.516408 0.000000 33 H 3.128584 4.158445 0.000000 34 H 4.437025 4.934845 4.911494 0.000000 35 H 2.822061 7.124883 4.814856 3.506071 0.000000 36 H 7.851679 8.718830 8.589418 5.264570 5.207350 37 H 9.126909 8.298002 9.263234 5.657327 6.806054 38 H 11.029184 9.025735 10.875278 7.038950 8.934044 39 H 9.456499 7.310718 9.459452 5.028738 8.083668 40 H 7.142044 6.411418 7.557708 2.781580 5.630649 41 H 3.363022 5.301011 4.159825 3.175949 4.518454 42 H 3.383933 8.049220 4.813680 6.931872 6.047473 43 H 2.131760 8.058616 4.140125 6.556103 4.556138 44 H 2.785534 5.155752 2.705626 3.635896 2.578562 45 H 4.092605 4.583710 3.796957 2.550772 3.021589 46 H 4.245162 7.382244 6.227241 2.679919 3.059485 47 H 4.435592 8.574527 6.849000 3.916092 2.519364 48 H 3.077749 7.890657 5.746819 3.777902 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318222 0.000000 38 H 4.710400 2.458444 0.000000 39 H 6.280020 4.949500 4.293819 0.000000 40 H 4.740664 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831824 10.124642 7.389860 5.487377 42 H 11.088051 12.237921 13.925113 11.616276 9.525953 43 H 9.708405 11.138158 13.116473 11.561513 9.251094 44 H 6.066345 7.098731 9.049567 8.302150 6.116799 45 H 4.852526 5.510551 7.327812 6.672176 4.604541 46 H 5.807939 6.890399 8.470673 6.393396 4.055672 47 H 5.354481 6.961457 8.862525 7.537772 5.147879 48 H 6.693420 8.112303 9.930216 8.103188 5.716262 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458661 5.951099 4.496242 0.000000 45 H 4.572985 7.182439 6.060076 1.771719 0.000000 46 H 3.492029 6.395895 6.057932 4.764047 4.401446 47 H 4.896173 6.880264 5.993621 4.925802 4.822362 48 H 3.557672 5.141863 4.557517 4.424709 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209701221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000021 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1104 312. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000261 -0.000000533 -0.000000552 2 9 0.000000055 -0.000000061 -0.000000149 3 9 0.000000724 0.000000817 0.000000375 4 8 0.000000317 0.000000268 0.000000048 5 7 -0.000000893 0.000000667 0.000000652 6 7 0.000000137 -0.000000407 0.000000259 7 7 -0.000000668 0.000000415 0.000001118 8 7 -0.000000121 -0.000000304 -0.000000153 9 7 -0.000000370 -0.000000141 0.000000104 10 6 -0.000000517 0.000000790 0.000000713 11 6 0.000000094 -0.000000006 0.000000072 12 6 -0.000000330 -0.000000042 0.000000112 13 6 0.000000034 0.000000065 0.000000077 14 6 0.000000244 -0.000000043 -0.000000279 15 6 0.000000444 -0.000000061 -0.000000386 16 6 0.000000103 -0.000000379 -0.000000265 17 6 -0.000000084 -0.000000602 -0.000000552 18 6 -0.000000027 -0.000000424 -0.000000376 19 6 -0.000000295 -0.000000241 0.000000060 20 6 -0.000000225 -0.000000317 -0.000000302 21 6 -0.000000422 -0.000000605 -0.000000341 22 6 -0.000000590 -0.000000473 -0.000000175 23 6 -0.000000236 -0.000000267 -0.000000054 24 6 -0.000000098 0.000000019 -0.000000141 25 6 -0.000000006 -0.000000042 -0.000000104 26 6 0.000000293 0.000000232 0.000000096 27 6 0.000000490 0.000000413 0.000000161 28 6 0.000000493 0.000000648 0.000000280 29 6 0.000000534 0.000000513 0.000000174 30 6 0.000000408 0.000000300 0.000000062 31 6 0.000000182 0.000000240 -0.000000062 32 1 -0.000000625 0.000000429 0.000000872 33 1 -0.000000306 0.000000292 0.000000534 34 1 0.000000091 0.000000055 0.000000037 35 1 0.000000105 -0.000000242 -0.000000322 36 1 -0.000000330 -0.000000761 -0.000000605 37 1 -0.000000537 -0.000000769 -0.000000349 38 1 -0.000000634 -0.000000668 -0.000000195 39 1 0.000000096 0.000000154 0.000000082 40 1 0.000000161 0.000000052 -0.000000014 41 1 0.000000441 0.000000519 0.000000286 42 1 0.000000639 0.000000647 0.000000268 43 1 0.000000339 0.000000232 0.000000022 44 1 -0.000000307 -0.000000141 0.000000099 45 1 -0.000000347 -0.000000167 0.000000120 46 1 0.000000591 0.000000070 -0.000000312 47 1 0.000000591 -0.000000181 -0.000000598 48 1 0.000000625 0.000000039 -0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001118 RMS 0.000000393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000482 RMS 0.000000113 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= 3.09D-11 DEPred=-3.78D-11 R=-8.17D-01 Trust test=-8.17D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.50594902D-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: 0.50034 0.49966 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 -0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 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1.92414 0.00000 0.00000 -0.00000 0.00000 1.92415 A19 1.91619 -0.00000 -0.00000 0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 0.00000 -0.00000 1.91854 A22 1.92441 0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91266 0.00000 0.00000 -0.00000 0.00000 1.91266 A26 1.92729 -0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88258 A30 1.90861 -0.00000 -0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 -0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 -0.00000 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-2.98790 0.00000 0.00000 -0.00001 -0.00000 -2.98791 D8 0.00233 0.00000 0.00001 -0.00000 0.00000 0.00233 D9 3.11247 0.00000 0.00000 -0.00001 -0.00001 3.11246 D10 -0.00367 -0.00000 -0.00001 0.00000 -0.00000 -0.00368 D11 -3.13854 -0.00000 -0.00000 0.00000 0.00000 -3.13854 D12 -3.11005 -0.00000 -0.00000 0.00001 0.00001 -3.11004 D13 0.03827 0.00000 0.00000 0.00001 0.00001 0.03828 D14 -1.58199 0.00000 0.00000 -0.00001 -0.00001 -1.58200 D15 2.55835 0.00000 0.00000 -0.00001 -0.00001 2.55834 D16 0.51660 0.00000 0.00000 -0.00001 -0.00001 0.51659 D17 1.52097 0.00000 -0.00000 -0.00002 -0.00002 1.52094 D18 -0.62188 -0.00000 -0.00000 -0.00002 -0.00002 -0.62190 D19 -2.66363 -0.00000 -0.00000 -0.00002 -0.00002 -2.66366 D20 -0.00033 -0.00000 -0.00000 0.00000 -0.00000 -0.00033 D21 3.13415 -0.00000 -0.00000 0.00000 -0.00000 3.13415 D22 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D23 -3.13614 -0.00000 -0.00000 0.00000 -0.00000 -3.13614 D24 0.00320 0.00000 0.00000 -0.00000 0.00000 0.00320 D25 3.13777 -0.00000 -0.00000 0.00000 -0.00000 3.13777 D26 -0.00613 0.00000 -0.00000 0.00000 0.00000 -0.00613 D27 -3.12042 0.00000 -0.00000 0.00000 0.00000 -3.12042 D28 0.01198 0.00000 0.00000 -0.00000 -0.00000 0.01198 D29 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D30 0.89623 -0.00000 0.00000 -0.00002 -0.00001 0.89622 D31 3.01447 0.00000 0.00000 -0.00001 -0.00001 3.01446 D32 -1.15066 0.00000 0.00001 -0.00001 -0.00001 -1.15067 D33 3.02706 -0.00000 0.00001 -0.00002 -0.00001 3.02705 D34 -1.13789 0.00000 0.00001 -0.00001 -0.00001 -1.13789 D35 0.98017 0.00000 0.00001 -0.00001 -0.00001 0.98016 D36 -1.16551 0.00000 0.00000 -0.00002 -0.00001 -1.16552 D37 0.95273 0.00000 0.00000 -0.00001 -0.00001 0.95272 D38 3.07078 0.00000 0.00001 -0.00001 -0.00001 3.07078 D39 -1.04190 0.00000 0.00000 -0.00001 -0.00000 -1.04191 D40 1.08789 0.00000 0.00000 -0.00001 -0.00001 1.08788 D41 -3.13039 0.00000 0.00000 -0.00001 -0.00000 -3.13039 D42 3.12659 0.00000 0.00000 -0.00001 -0.00000 3.12658 D43 -1.02681 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0.00000 -0.00000 -0.00000 -1.11293 D62 0.98004 0.00000 0.00000 -0.00000 -0.00000 0.98004 D63 2.37883 0.00000 -0.00000 0.00002 0.00002 2.37886 D64 -0.79241 0.00000 -0.00000 0.00002 0.00002 -0.79239 D65 -1.75304 0.00000 -0.00000 0.00003 0.00002 -1.75302 D66 1.35890 0.00000 -0.00000 0.00002 0.00002 1.35893 D67 0.31800 0.00000 -0.00000 0.00002 0.00002 0.31802 D68 -2.85324 0.00000 -0.00000 0.00002 0.00002 -2.85322 D69 -0.01217 -0.00000 -0.00000 0.00000 0.00000 -0.01217 D70 -3.13873 -0.00000 -0.00000 -0.00000 -0.00000 -3.13874 D71 3.10508 0.00000 0.00000 0.00000 0.00000 3.10508 D72 -0.02148 0.00000 0.00000 0.00000 0.00000 -0.02148 D73 2.84622 0.00000 0.00001 0.00003 0.00004 2.84627 D74 -0.29869 0.00000 0.00002 0.00003 0.00004 -0.29865 D75 -0.31114 0.00000 0.00002 0.00003 0.00005 -0.31110 D76 2.82712 0.00000 0.00002 0.00003 0.00005 2.82717 D77 3.12659 0.00000 0.00000 0.00000 0.00000 3.12660 D78 -0.03414 0.00000 0.00000 0.00000 0.00000 -0.03414 D79 -0.01171 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 -0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 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 0.000042 0.000004 NO Predicted change in Energy=-7.104793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972965 7.928169 6.664825 2 9 0 -2.016160 10.804531 2.820274 3 9 0 2.344715 9.414216 -0.075986 4 8 0 1.087811 8.427460 4.442846 5 7 0 1.127881 11.183898 5.098883 6 7 0 2.113231 10.903718 5.981260 7 7 0 2.743763 12.571410 4.596210 8 7 0 -0.486061 7.382813 6.488525 9 7 0 3.760070 4.253385 12.002154 10 6 0 3.054951 11.758963 5.639486 11 6 0 1.526759 12.177199 4.283541 12 6 0 -0.105709 10.428692 5.104396 13 6 0 -0.056834 9.192875 4.166628 14 6 0 -1.345901 8.330533 4.365782 15 6 0 -1.351048 7.105485 3.440788 16 6 0 -1.469463 7.876120 5.796968 17 6 0 -2.189811 7.236930 8.030560 18 6 0 -0.870091 7.019970 7.764920 19 6 0 2.981424 4.724960 11.288180 20 6 0 0.124258 6.439278 8.684708 21 6 0 -0.111608 6.383494 10.062077 22 6 0 0.818864 5.820904 10.917623 23 6 0 2.013456 5.308027 10.404198 24 6 0 2.264035 5.367413 9.031250 25 6 0 1.324918 5.929186 8.183008 26 6 0 0.055924 9.654896 2.717217 27 6 0 1.166430 9.314370 1.949496 28 6 0 1.262901 9.758373 0.642228 29 6 0 0.289376 10.541636 0.048761 30 6 0 -0.823599 10.889384 0.803621 31 6 0 -0.916906 10.443669 2.108420 32 1 0 3.998586 11.804216 6.164355 33 1 0 0.904375 12.576037 3.495495 34 1 0 0.953494 8.014718 5.316066 35 1 0 -2.208358 8.957949 4.130509 36 1 0 -2.739676 7.013015 8.931699 37 1 0 -1.023552 6.799202 10.475474 38 1 0 0.630506 5.783465 11.984217 39 1 0 3.191786 4.971307 8.635019 40 1 0 1.514509 5.971164 7.117722 41 1 0 1.950151 8.707138 2.381127 42 1 0 0.405454 10.868381 -0.977351 43 1 0 -1.620074 11.500003 0.395495 44 1 0 -0.926481 11.086854 4.818660 45 1 0 -0.258441 10.105049 6.133486 46 1 0 -0.459470 6.501172 3.614675 47 1 0 -2.233458 6.489540 3.626986 48 1 0 -1.363326 7.411843 2.393478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895866 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655790 4.232946 4.793050 0.000000 5 N 5.465243 3.901407 5.602832 2.833715 0.000000 6 N 5.932162 5.201302 6.241989 3.090317 1.352037 7 N 7.649825 5.378910 5.653011 4.465201 2.188366 8 N 2.552095 5.244561 7.431870 2.784451 4.357082 9 N 9.344778 12.672381 13.210559 9.039193 10.129934 10 C 7.215405 5.880056 6.218431 4.049753 2.082439 11 C 6.631160 4.071565 5.225763 3.778703 1.345561 12 C 4.112020 3.001381 5.819802 2.422203 1.446413 13 C 4.042807 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993076 5.875740 2.436860 3.846911 15 C 3.701599 3.809245 5.599696 2.949537 5.052506 16 C 1.736779 4.211315 7.169748 2.945721 4.263205 17 C 1.719411 6.317042 9.540366 5.003185 5.931304 18 C 2.541085 6.331342 8.806088 4.104946 5.332723 19 C 8.190892 11.560383 12.310109 8.009549 9.135693 20 C 3.986165 7.617638 9.514749 4.782751 6.031320 21 C 4.702628 8.695781 10.862740 6.098538 7.015234 22 C 6.074934 9.921742 11.666171 6.984927 7.919275 23 C 6.761099 10.196336 11.260763 6.791569 7.965956 24 C 6.291551 9.298308 9.966186 5.639224 7.112373 25 C 4.977210 7.980646 9.021995 4.504044 6.096117 26 C 5.266817 2.371879 3.619182 2.355670 3.026429 27 C 6.425766 3.620458 2.345400 2.647562 3.662685 28 C 7.587087 4.073153 1.343353 4.030717 4.681040 29 C 7.825942 3.614677 2.347564 4.941176 5.159392 30 C 6.909578 2.344417 3.603893 4.791504 4.726975 31 C 5.596065 1.358424 4.058273 3.678794 3.697562 32 H 7.992292 6.954093 6.883984 4.778984 3.124255 33 H 6.832356 3.481908 4.982687 4.259321 2.135149 34 H 4.152556 4.778167 5.741804 0.975147 3.181396 35 H 2.840392 2.272338 6.215566 3.353163 4.125905 36 H 2.455738 7.228318 10.618624 6.066310 6.858916 37 H 4.426717 8.696552 11.380546 6.595581 7.263742 38 H 6.773529 10.779322 12.710993 8.004506 8.764695 39 H 7.115396 9.744766 9.815221 5.826322 7.440446 40 H 4.916544 7.368522 8.018309 3.656559 5.603372 41 H 6.572209 4.508162 2.587092 2.252228 3.767846 42 H 8.857845 4.504469 2.586076 5.983497 6.127159 43 H 7.341172 2.553452 4.504704 5.757969 5.456468 44 H 4.192101 2.293611 6.120131 3.357229 2.075656 45 H 3.519910 3.815262 6.768398 2.735866 2.038677 46 H 4.202070 4.644701 5.474509 2.605864 5.162410 47 H 3.441655 4.395128 6.574602 3.930901 5.958362 48 H 4.593684 3.481189 4.884395 3.352530 5.268181 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405725 6.397981 0.000000 9 N 9.120865 11.183489 7.630402 0.000000 10 C 1.317228 1.358431 5.693007 9.864808 0.000000 11 C 2.201806 1.316914 5.647967 11.285011 2.085397 12 C 2.432742 3.601248 3.367174 10.032832 3.470694 13 C 3.305913 4.409352 2.975193 10.018123 4.293871 14 C 4.603981 5.896057 2.478616 10.050286 5.722233 15 C 5.734265 6.926674 3.180222 10.370872 6.775098 16 C 4.694253 6.421748 1.299494 8.886875 5.964193 17 C 6.013413 8.036889 2.302589 7.750882 7.326223 18 C 5.212020 7.342966 1.381418 6.859047 6.510106 19 C 8.191106 10.315315 6.490325 1.156906 9.021660 20 C 5.585327 7.821808 2.466975 5.385416 6.794218 21 C 6.483472 8.736083 3.729494 4.826090 7.647357 22 C 7.202643 9.446419 4.874351 3.504856 8.253445 23 C 7.133309 9.328602 5.087712 2.591600 8.087136 24 C 6.322646 8.473328 4.253271 3.507912 7.278840 25 C 5.496827 7.680976 2.874708 4.829508 6.591572 26 C 4.055372 4.388753 4.436088 11.362529 4.686248 27 C 4.435942 4.483457 5.202348 11.549739 4.812335 28 C 5.526314 5.073471 6.548385 12.868126 5.673305 29 C 6.217081 5.551873 7.214571 13.945301 6.355037 30 C 5.952572 5.471656 6.687908 13.800494 6.259785 31 C 4.938852 4.910894 5.360950 12.572974 5.474858 32 H 2.097375 2.149941 6.306025 9.547347 1.080732 33 H 3.230637 2.143582 6.153139 12.238659 3.144724 34 H 3.183363 4.948404 1.961194 8.168737 4.305821 35 H 5.087969 6.147966 3.317771 10.941565 6.150213 36 H 6.884284 8.930864 3.344343 7.699997 8.181711 37 H 6.847220 9.059625 4.065127 5.629829 8.038669 38 H 8.028135 10.253034 5.831574 3.483624 9.046553 39 H 6.587808 8.618252 4.893808 3.489406 7.420526 40 H 5.097068 7.171634 2.528027 5.643667 6.169016 41 H 4.220488 4.524269 4.955773 10.755272 4.599034 42 H 7.165195 6.279537 8.287539 14.949220 7.183001 43 H 6.744916 6.151178 7.440582 14.702855 7.030104 44 H 3.259605 3.965360 4.086850 10.966432 4.120351 45 H 2.507164 4.178443 2.754711 9.210410 3.736045 46 H 5.621559 6.933390 3.006162 9.654370 6.640435 47 H 6.627313 7.918413 3.469833 10.538795 7.732027 48 H 6.095230 6.952794 4.188061 11.338064 6.996799 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380476 1.552108 0.000000 14 C 4.801643 2.546742 1.563646 0.000000 15 C 5.891882 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975753 2.527326 1.506669 2.481831 17 C 7.229059 4.805545 4.827555 3.916472 4.667634 18 C 6.667975 4.391133 4.281426 3.673977 4.351637 19 C 10.330386 8.961146 8.939228 8.924432 9.274630 20 C 7.366208 5.365347 5.294162 4.938758 5.488083 21 C 8.345223 6.398614 6.530846 6.145097 6.774877 22 C 9.214914 7.475303 7.596906 7.342415 7.890610 23 C 9.213297 7.668114 7.634490 7.542101 7.939762 24 C 8.334116 6.830257 6.609474 6.601387 6.880624 25 C 7.367784 5.636497 5.356512 5.241274 5.570738 26 C 3.313418 2.514659 1.525440 2.537088 3.000437 27 C 3.711252 3.579588 2.535116 3.621903 3.666172 28 C 4.379441 4.715227 3.805638 4.765441 4.658592 29 C 4.705268 5.072306 4.346935 5.118572 5.099409 30 C 4.392322 4.384549 3.843941 4.416957 4.642277 31 C 3.702401 3.103890 2.557425 3.121709 3.620380 32 H 3.128339 4.456548 5.220771 6.623056 7.623284 33 H 1.080486 2.867041 3.580520 4.883180 5.917505 34 H 4.326776 2.644615 1.931328 2.507986 3.107134 35 H 4.933365 2.744572 2.164613 1.092171 2.154604 36 H 8.153320 5.766531 5.886878 4.952379 5.664533 37 H 8.588770 6.547069 6.816580 6.306918 7.048962 38 H 10.049055 8.333792 8.556356 8.272502 8.869299 39 H 8.580941 7.288472 6.952819 7.078233 7.223025 40 H 6.822580 5.152489 4.643006 4.617547 4.797702 41 H 3.979919 3.821845 2.729824 3.865830 3.819173 42 H 5.536001 6.119008 5.429691 6.169035 6.063385 43 H 5.047579 5.061102 4.689136 5.087621 5.353314 44 H 2.737442 1.090178 2.183709 2.824591 4.234393 45 H 3.301975 1.089541 2.177439 2.730614 4.176337 46 H 6.050600 4.215427 2.777054 2.167137 1.091028 47 H 6.849800 4.714549 3.512396 2.173208 1.092111 48 H 5.885027 4.246417 2.832500 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607855 5.702157 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718353 3.028918 2.501466 3.717648 1.398531 22 C 5.973396 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198295 4.267480 1.434696 2.793823 24 C 5.540144 4.932871 3.762616 2.453798 2.418188 25 C 4.158402 3.753233 2.486498 3.719713 1.397671 26 C 3.869847 6.254718 5.768851 10.311364 6.779072 27 C 4.880527 7.249790 6.575017 10.562571 7.396983 28 C 6.130256 8.536179 7.923462 11.900624 8.774645 29 C 6.575742 8.987579 8.560701 12.938523 9.562227 30 C 5.867744 8.211918 7.964559 12.743794 9.100187 31 C 4.528025 6.853846 6.612102 11.496460 7.769603 32 H 6.742735 7.914485 7.011051 8.797958 7.081325 33 H 5.746400 7.658124 7.228181 11.255198 8.074425 34 H 2.474105 4.225376 3.211210 7.113449 3.810170 35 H 2.119766 4.262940 4.330781 9.802260 5.703116 36 H 3.490691 1.079139 2.203809 6.596908 2.931262 37 H 4.821515 2.743969 2.723856 4.582881 2.157279 38 H 6.860840 5.069334 4.645773 2.670527 3.401931 39 H 6.182210 5.870264 4.631731 2.672864 3.401050 40 H 3.778536 4.019629 2.684245 4.593210 2.146479 41 H 4.904317 7.156598 6.307576 9.811058 6.943502 42 H 7.639394 10.053124 9.636627 13.957811 10.632564 43 H 6.506237 8.763140 8.656881 13.628117 9.867355 44 H 3.400107 5.170515 5.022268 9.879276 6.135988 45 H 2.558895 3.944007 3.543078 8.124835 4.482530 46 H 2.770013 4.799527 4.202653 8.595194 5.103901 47 H 2.686096 4.466762 4.388920 9.434120 5.580493 48 H 3.436650 5.700033 5.408256 10.257286 6.537459 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042208 9.084505 9.045269 7.945142 6.735439 27 C 8.719942 9.630805 9.394159 8.181347 7.095158 28 C 10.100131 11.012928 10.754765 9.521475 8.457534 29 C 10.849767 11.861612 11.730226 10.552581 9.408136 30 C 10.321288 11.431544 11.461741 10.378802 9.147406 31 C 8.966281 10.098758 10.187334 9.154908 7.893475 32 H 7.840291 8.276727 8.007339 7.256733 6.763094 33 H 9.082941 10.036290 10.088816 9.190077 8.144340 34 H 5.130298 6.017340 5.859930 4.746402 3.564654 35 H 6.797624 8.066601 8.396715 7.543972 6.170916 36 H 2.929300 4.245967 5.259991 5.268306 4.272722 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285359 9.081956 8.713647 7.448250 6.462953 42 H 11.926883 12.928199 12.768824 11.570958 10.447643 43 H 11.040695 12.203105 12.317355 11.281455 10.017602 44 H 7.090771 8.244623 8.557821 7.786996 6.556613 45 H 5.413443 6.511716 6.812629 6.099600 4.913797 46 H 6.457852 7.445129 7.323700 6.167834 4.937699 47 H 6.776717 7.932032 8.084730 7.119879 5.808044 48 H 7.837839 8.941705 8.944291 7.835654 6.553136 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.661000 5.655570 6.493330 7.263115 7.268277 33 H 3.139849 3.619014 4.026029 4.049320 3.616197 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758642 4.033987 4.985823 5.040576 4.088543 36 H 7.308536 8.324966 9.605881 10.026610 9.206695 37 H 8.337314 9.155020 10.520328 11.155534 10.503062 38 H 10.059593 10.651297 12.034971 12.853469 12.377017 39 H 8.172516 8.225599 9.514269 10.638439 10.605552 40 H 5.921300 6.165123 7.505883 8.506490 8.338075 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726112 3.969141 4.899066 4.952525 4.021208 45 H 3.460110 4.490123 5.708641 6.124916 5.416830 46 H 3.319192 3.651089 4.734064 5.440759 5.224080 47 H 4.011038 4.727883 5.640796 5.965557 5.414584 48 H 2.674017 3.196310 3.933211 4.245553 3.861637 31 32 33 34 35 31 C 0.000000 32 H 6.516422 0.000000 33 H 3.128583 4.158445 0.000000 34 H 4.437025 4.934823 4.911469 0.000000 35 H 2.822066 7.124881 4.814863 3.506072 0.000000 36 H 7.851688 8.718829 8.589449 5.264572 5.207350 37 H 9.126944 8.298059 9.263306 5.657356 6.806066 38 H 11.029204 9.025752 10.875313 7.038966 8.934049 39 H 9.456457 7.310523 9.459328 5.028693 8.083656 40 H 7.142001 6.411243 7.557589 2.781513 5.630637 41 H 3.363022 5.301018 4.159789 3.175947 4.518456 42 H 3.383933 8.049245 4.813664 6.931871 6.047479 43 H 2.131760 8.058637 4.140132 6.556103 4.556144 44 H 2.785530 5.155753 2.705636 3.635896 2.578565 45 H 4.092603 4.583710 3.796962 2.550774 3.021578 46 H 4.245154 7.382235 6.227219 2.679928 3.059485 47 H 4.435593 8.574520 6.848995 3.916097 2.519367 48 H 3.077746 7.890663 5.746809 3.777914 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318198 0.000000 38 H 4.710392 2.458442 0.000000 39 H 6.280035 4.949500 4.293819 0.000000 40 H 4.740681 4.289743 4.949693 2.472886 0.000000 41 H 8.232528 8.831850 10.124656 7.389808 5.487319 42 H 11.088055 12.237952 13.925131 11.616229 9.525909 43 H 9.708416 11.138193 13.116493 11.561472 9.251054 44 H 6.066377 7.098798 9.049605 8.302086 6.116731 45 H 4.852545 5.510615 7.327849 6.672109 4.604463 46 H 5.807931 6.890397 8.470678 6.393435 4.055717 47 H 5.354461 6.961433 8.862513 7.537818 5.147932 48 H 6.693410 8.112302 9.930220 8.103216 5.716291 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458657 5.951094 4.496237 0.000000 45 H 4.572989 7.182440 6.060073 1.771719 0.000000 46 H 3.492019 6.395882 6.057923 4.764048 4.401448 47 H 4.896170 6.880263 5.993623 4.925807 4.822358 48 H 3.557678 5.141860 4.557511 4.424709 4.739387 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308876 0.0724181 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5218279350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000012 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2631 500. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2791 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000085 -0.000000549 -0.000000556 2 9 0.000000108 -0.000000113 -0.000000095 3 9 0.000000660 0.000000868 0.000000441 4 8 0.000000007 0.000000317 0.000000021 5 7 -0.000000209 0.000000184 0.000000554 6 7 -0.000000413 -0.000000117 0.000000104 7 7 -0.000000576 0.000000565 0.000000734 8 7 0.000000145 -0.000000396 -0.000000067 9 7 -0.000000365 -0.000000222 0.000000137 10 6 -0.000000700 0.000000458 0.000000946 11 6 -0.000000065 0.000000323 0.000000428 12 6 -0.000000401 0.000000060 0.000000311 13 6 0.000000452 0.000000045 -0.000000125 14 6 0.000000070 -0.000000351 -0.000000292 15 6 0.000000715 -0.000000010 -0.000000446 16 6 -0.000000131 -0.000000085 -0.000000405 17 6 -0.000000202 -0.000000690 -0.000000456 18 6 -0.000000171 -0.000000304 -0.000000400 19 6 -0.000000319 -0.000000120 0.000000002 20 6 -0.000000154 -0.000000386 -0.000000183 21 6 -0.000000390 -0.000000432 -0.000000355 22 6 -0.000000326 -0.000000535 -0.000000146 23 6 -0.000000392 -0.000000222 -0.000000113 24 6 -0.000000001 -0.000000124 0.000000041 25 6 -0.000000187 -0.000000127 -0.000000070 26 6 0.000000187 0.000000277 0.000000082 27 6 0.000000352 0.000000545 0.000000177 28 6 0.000000684 0.000000542 0.000000184 29 6 0.000000486 0.000000553 0.000000282 30 6 0.000000350 0.000000308 -0.000000003 31 6 0.000000248 0.000000089 0.000000096 32 1 -0.000000578 0.000000456 0.000000876 33 1 -0.000000344 0.000000203 0.000000497 34 1 0.000000021 0.000000062 0.000000139 35 1 0.000000175 -0.000000241 -0.000000388 36 1 -0.000000303 -0.000000821 -0.000000601 37 1 -0.000000530 -0.000000660 -0.000000422 38 1 -0.000000573 -0.000000602 -0.000000261 39 1 -0.000000025 0.000000088 0.000000103 40 1 0.000000078 0.000000015 -0.000000112 41 1 0.000000444 0.000000520 0.000000237 42 1 0.000000644 0.000000648 0.000000213 43 1 0.000000366 0.000000210 -0.000000026 44 1 -0.000000280 -0.000000109 0.000000069 45 1 -0.000000274 -0.000000110 0.000000075 46 1 0.000000510 0.000000070 -0.000000332 47 1 0.000000512 -0.000000191 -0.000000575 48 1 0.000000614 0.000000111 -0.000000322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000946 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000068 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= -1.68D-11 DEPred=-7.10D-11 R= 2.37D-01 Trust test= 2.37D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-8.68872732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132162D-03 Quartic linear search produced a step of -0.42210. Iteration 1 RMS(Cart)= 0.00003578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 R18 2.93306 0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 0.00000 2.04627 R43 2.63112 0.00000 -0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 -0.00000 0.00000 0.00000 1.92950 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90275 -0.00000 -0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 0.00000 -0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 -0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 0.00000 -0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 -0.00000 0.00000 -0.00000 1.91367 A25 1.91266 0.00000 -0.00000 0.00000 0.00000 1.91267 A26 1.92729 0.00000 -0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 -0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 -0.00000 -0.00000 1.93363 A29 1.88258 -0.00000 -0.00000 0.00000 -0.00000 1.88258 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 0.00000 -0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 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 0.000160 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.629497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972947 7.928211 6.664838 2 9 0 -2.016154 10.804522 2.820278 3 9 0 2.344724 9.414223 -0.075984 4 8 0 1.087825 8.427462 4.442848 5 7 0 1.127874 11.183917 5.098864 6 7 0 2.113255 10.903743 5.981206 7 7 0 2.743706 12.571483 4.596177 8 7 0 -0.486055 7.382801 6.488529 9 7 0 3.760035 4.253319 12.002158 10 6 0 3.054942 11.759023 5.639429 11 6 0 1.526706 12.177243 4.283529 12 6 0 -0.105702 10.428688 5.104400 13 6 0 -0.056823 9.192873 4.166630 14 6 0 -1.345886 8.330525 4.365785 15 6 0 -1.351021 7.105471 3.440799 16 6 0 -1.469452 7.876123 5.796973 17 6 0 -2.189800 7.236965 8.030574 18 6 0 -0.870085 7.019976 7.764928 19 6 0 2.981397 4.724908 11.288184 20 6 0 0.124255 6.439270 8.684716 21 6 0 -0.111603 6.383503 10.062086 22 6 0 0.818861 5.820899 10.917631 23 6 0 2.013438 5.307991 10.404204 24 6 0 2.264011 5.367360 9.031254 25 6 0 1.324901 5.929147 8.183012 26 6 0 0.055933 9.654895 2.717220 27 6 0 1.166441 9.314373 1.949498 28 6 0 1.262909 9.758376 0.642230 29 6 0 0.289381 10.541636 0.048764 30 6 0 -0.823595 10.889379 0.803625 31 6 0 -0.916899 10.443665 2.108424 32 1 0 3.998590 11.804290 6.164274 33 1 0 0.904290 12.576081 3.495508 34 1 0 0.953506 8.014711 5.316064 35 1 0 -2.208346 8.957934 4.130502 36 1 0 -2.739665 7.013067 8.931717 37 1 0 -1.023536 6.799235 10.475485 38 1 0 0.630508 5.783472 11.984227 39 1 0 3.191751 4.971230 8.635021 40 1 0 1.514486 5.971113 7.117725 41 1 0 1.950163 8.707144 2.381129 42 1 0 0.405457 10.868381 -0.977348 43 1 0 -1.620073 11.499996 0.395499 44 1 0 -0.926492 11.086835 4.818682 45 1 0 -0.258407 10.105041 6.133493 46 1 0 -0.459444 6.501160 3.614698 47 1 0 -2.233432 6.489526 3.626991 48 1 0 -1.363289 7.411823 2.393486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895841 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655788 4.232947 4.793051 0.000000 5 N 5.465220 3.901385 5.602820 2.833727 0.000000 6 N 5.932166 5.201282 6.241939 3.090311 1.352037 7 N 7.649801 5.378869 5.653014 4.465240 2.188366 8 N 2.552095 5.244563 7.431878 2.784461 4.357111 9 N 9.344777 12.672393 13.210585 9.039211 10.130001 10 C 7.215402 5.880025 6.218395 4.049772 2.082438 11 C 6.631122 4.071526 5.225781 3.778738 1.345561 12 C 4.111988 3.001382 5.819803 2.422202 1.446413 13 C 4.042795 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993078 5.875739 2.436859 3.846913 15 C 3.701618 3.809256 5.599699 2.949530 5.052506 16 C 1.736779 4.211309 7.169750 2.945725 4.263210 17 C 1.719411 6.317025 9.540369 5.003188 5.931300 18 C 2.541085 6.331336 8.806095 4.104953 5.332742 19 C 8.190891 11.560392 12.310132 8.009566 9.135756 20 C 3.986165 7.617638 9.514761 4.782762 6.031356 21 C 4.702627 8.695775 10.862747 6.098544 7.015259 22 C 6.074934 9.921741 11.666183 6.984936 7.919313 23 C 6.761098 10.196342 11.260783 6.791585 7.966013 24 C 6.291550 9.298320 9.966213 5.639247 7.112442 25 C 4.977209 7.980655 9.022018 4.504066 6.096179 26 C 5.266806 2.371879 3.619182 2.355671 3.026416 27 C 6.425761 3.620458 2.345400 2.647562 3.662675 28 C 7.587081 4.073153 1.343353 4.030718 4.681024 29 C 7.825932 3.614677 2.347564 4.941176 5.159371 30 C 6.909563 2.344417 3.603893 4.791504 4.726951 31 C 5.596048 1.358424 4.058273 3.678795 3.697540 32 H 7.992301 6.954062 6.883931 4.778999 3.124255 33 H 6.832299 3.481860 4.982745 4.259364 2.135149 34 H 4.152554 4.778167 5.741803 0.975147 3.181423 35 H 2.840389 2.272336 6.215559 3.353163 4.125904 36 H 2.455738 7.228297 10.618627 6.066312 6.858907 37 H 4.426716 8.696540 11.380546 6.595580 7.263749 38 H 6.773528 10.779319 12.711002 8.004512 8.764725 39 H 7.115395 9.744783 9.815256 5.826350 7.440529 40 H 4.916543 7.368536 8.018339 3.656591 5.603445 41 H 6.572208 4.508162 2.587091 2.252229 3.767845 42 H 8.857834 4.504469 2.586076 5.983497 6.127137 43 H 7.341153 2.553453 4.504704 5.757969 5.456442 44 H 4.192038 2.293617 6.120150 3.357229 2.075655 45 H 3.519892 3.815277 6.768392 2.735853 2.038678 46 H 4.202086 4.644715 5.474526 2.605861 5.162416 47 H 3.441687 4.395133 6.574602 3.930899 5.958364 48 H 4.593703 3.481206 4.884389 3.352516 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405772 6.398029 0.000000 9 N 9.120958 11.183619 7.630403 0.000000 10 C 1.317228 1.358431 5.693062 9.864941 0.000000 11 C 2.201806 1.316914 5.648000 11.285103 2.085396 12 C 2.432743 3.601248 3.367181 10.032854 3.470694 13 C 3.305904 4.409363 2.975200 10.018138 4.293873 14 C 4.603987 5.896064 2.478615 10.050285 5.722242 15 C 5.734261 6.926686 3.180210 10.370850 6.775103 16 C 4.694275 6.421761 1.299494 8.886876 5.964216 17 C 6.013439 8.036893 2.302590 7.750881 7.326247 18 C 5.212066 7.343003 1.381418 6.859047 6.510157 19 C 8.191196 10.315435 6.490325 1.156906 9.021786 20 C 5.585392 7.821874 2.466975 5.385415 6.794297 21 C 6.483529 8.736135 3.729494 4.826090 7.647426 22 C 7.202712 9.446492 4.874351 3.504855 8.253533 23 C 7.133394 9.328708 5.087712 2.591600 8.087251 24 C 6.322741 8.473453 4.253271 3.507912 7.278970 25 C 5.496913 7.681082 2.874709 4.829508 6.591685 26 C 4.055342 4.388746 4.436094 11.362547 4.686226 27 C 4.435902 4.483463 5.202356 11.549760 4.812311 28 C 5.526267 5.073463 6.548392 12.868149 5.673267 29 C 6.217034 5.551843 7.214576 13.945322 6.354990 30 C 5.952533 5.471614 6.687911 13.800511 6.259739 31 C 4.938821 4.910861 5.360954 12.572990 5.474823 32 H 2.097375 2.149941 6.306088 9.547510 1.080732 33 H 3.230636 2.143582 6.153161 12.238739 3.144724 34 H 3.183385 4.948457 1.961204 8.168753 4.305865 35 H 5.087977 6.147959 3.317773 10.941570 6.150216 36 H 6.884309 8.930859 3.344343 7.699995 8.181731 37 H 6.847261 9.059648 4.065126 5.629829 8.038714 38 H 8.028198 10.253096 5.831574 3.483623 9.046632 39 H 6.587912 8.618402 4.893808 3.489407 7.420675 40 H 5.097160 7.171755 2.528026 5.643668 6.169138 41 H 4.220451 4.524298 4.955782 10.755296 4.599024 42 H 7.165145 6.279502 8.287544 14.949242 7.182949 43 H 6.744878 6.151126 7.440585 14.702871 7.030054 44 H 3.259609 3.965355 4.086838 10.966440 4.120349 45 H 2.507170 4.178440 2.754716 9.210415 3.736046 46 H 5.621555 6.933419 3.006144 9.654340 6.640449 47 H 6.627317 7.918423 3.469822 10.538771 7.732037 48 H 6.095212 6.952794 4.188049 11.338041 6.996789 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380487 1.552108 0.000000 14 C 4.801645 2.546742 1.563647 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975745 2.527325 1.506669 2.481832 17 C 7.229046 4.805523 4.827549 3.916471 4.667642 18 C 6.667994 4.391128 4.281428 3.673976 4.351632 19 C 10.330471 8.961165 8.939241 8.924431 9.274610 20 C 7.366250 5.365351 5.294168 4.938757 5.488072 21 C 8.345250 6.398609 6.530847 6.145096 6.774869 22 C 9.214959 7.475305 7.596911 7.342414 7.890598 23 C 9.213370 7.668129 7.634502 7.542100 7.939744 24 C 8.334207 6.830282 6.609492 6.601386 6.880601 25 C 7.367863 5.636519 5.356528 5.241274 5.570717 26 C 3.313418 2.514659 1.525440 2.537089 3.000441 27 C 3.711269 3.579588 2.535115 3.621903 3.666174 28 C 4.379448 4.715228 3.805638 4.765441 4.658597 29 C 4.705255 5.072308 4.346935 5.118572 5.099416 30 C 4.392294 4.384550 3.843941 4.416957 4.642287 31 C 3.702375 3.103891 2.557425 3.121709 3.620389 32 H 3.128339 4.456548 5.220771 6.623068 7.623290 33 H 1.080486 2.867040 3.580536 4.883177 5.917515 34 H 4.326819 2.644619 1.931328 2.507982 3.107118 35 H 4.933353 2.744577 2.164614 1.092171 2.154604 36 H 8.153299 5.766505 5.886871 4.952379 5.664544 37 H 8.588773 6.547052 6.816574 6.306916 7.048960 38 H 10.049090 8.333789 8.556357 8.272501 8.869290 39 H 8.581053 7.288506 6.952842 7.078233 7.222998 40 H 6.822673 5.152520 4.643028 4.617546 4.797675 41 H 3.979954 3.821846 2.729824 3.865830 3.819171 42 H 5.535987 6.119010 5.429691 6.169034 6.063392 43 H 5.047540 5.061104 4.689136 5.087622 5.353325 44 H 2.737436 1.090178 2.183710 2.824580 4.234388 45 H 3.301972 1.089541 2.177438 2.730624 4.176341 46 H 6.050623 4.215426 2.777058 2.167137 1.091028 47 H 6.849803 4.714549 3.512396 2.173207 1.092111 48 H 5.885029 4.246417 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718353 3.028917 2.501466 3.717648 1.398531 22 C 5.973396 4.403678 3.772249 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540145 4.932870 3.762616 2.453798 2.418188 25 C 4.158402 3.753232 2.486498 3.719713 1.397670 26 C 3.869846 6.254713 5.768853 10.311379 6.779079 27 C 4.880528 7.249790 6.575022 10.562590 7.396994 28 C 6.130257 8.536179 7.923467 11.900645 8.774655 29 C 6.575740 8.987574 8.560703 12.938541 9.562235 30 C 5.867740 8.211909 7.964558 12.743809 9.100192 31 C 4.528022 6.853836 6.612100 11.496473 7.769607 32 H 6.742765 7.914524 7.011116 8.798113 7.081421 33 H 5.746390 7.658092 7.228185 11.255270 8.074452 34 H 2.474107 4.225379 3.211217 7.113464 3.810182 35 H 2.119766 4.262939 4.330782 9.802263 5.703119 36 H 3.490691 1.079139 2.203809 6.596906 2.931261 37 H 4.821514 2.743969 2.723856 4.582882 2.157279 38 H 6.860840 5.069333 4.645773 2.670527 3.401931 39 H 6.182210 5.870264 4.631731 2.672864 3.401049 40 H 3.778536 4.019628 2.684244 4.593211 2.146479 41 H 4.904320 7.156602 6.307585 9.811080 6.943515 42 H 7.639393 10.053119 9.636629 13.957830 10.632572 43 H 6.506233 8.763127 8.656878 13.628130 9.867357 44 H 3.400078 5.170464 5.022239 9.879280 6.135972 45 H 2.558896 3.943989 3.543071 8.124839 4.482526 46 H 2.770012 4.799532 4.202643 8.595165 5.103882 47 H 2.686101 4.466779 4.388919 9.434098 5.580483 48 H 3.436651 5.700040 5.408251 10.257264 6.537447 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042210 9.084511 9.045282 7.945161 6.735456 27 C 8.719947 9.630814 9.394176 8.181371 7.095179 28 C 10.100136 11.012937 10.754783 9.521499 8.457555 29 C 10.849769 11.861618 11.730241 10.552602 9.408154 30 C 10.321287 11.431548 11.461753 10.378819 9.147421 31 C 8.966279 10.098760 10.187344 9.154924 7.893489 32 H 7.840379 8.276838 8.007480 7.256886 6.763225 33 H 9.082952 10.036319 10.088876 9.190157 8.144406 34 H 5.130304 6.017350 5.859945 4.746422 3.564674 35 H 6.797626 8.066604 8.396718 7.543975 6.170918 36 H 2.929299 4.245966 5.259990 5.268304 4.272721 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285367 9.081968 8.713666 7.448276 6.462977 42 H 11.926885 12.928206 12.768840 11.570980 10.447661 43 H 11.040693 12.203107 12.317366 11.281471 10.017614 44 H 7.090745 8.244606 8.557820 7.787006 6.556618 45 H 5.413431 6.511709 6.812631 6.099609 4.913805 46 H 6.457837 7.445109 7.323673 6.167802 4.937670 47 H 6.776714 7.932023 8.084710 7.119853 5.808019 48 H 7.837831 8.941693 8.944271 7.835630 6.553115 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660973 5.655536 6.493280 7.263057 7.268225 33 H 3.139867 3.619062 4.026073 4.049336 3.616183 34 H 3.201536 3.615001 4.998082 5.879699 5.637723 35 H 2.758637 4.033982 4.985816 5.040568 4.088536 36 H 7.308529 8.324965 9.605879 10.026603 9.206683 37 H 8.337309 9.155018 10.520325 11.155528 10.503053 38 H 10.059595 10.651303 12.034977 12.853473 12.377018 39 H 8.172541 8.225629 9.514300 10.638467 10.605576 40 H 5.921324 6.165152 7.505911 8.506514 8.338095 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726124 3.969156 4.899084 4.952545 4.021226 45 H 3.460110 4.490118 5.708638 6.124918 5.416837 46 H 3.319205 3.651103 4.734081 5.440778 5.224099 47 H 4.011040 4.727883 5.640796 5.965558 5.414587 48 H 2.674017 3.196303 3.933208 4.245559 3.861648 31 32 33 34 35 31 C 0.000000 32 H 6.516384 0.000000 33 H 3.128567 4.158445 0.000000 34 H 4.437025 4.934866 4.911511 0.000000 35 H 2.822061 7.124887 4.814842 3.506071 0.000000 36 H 7.851675 8.718866 8.589406 5.264575 5.207348 37 H 9.126935 8.298123 9.263290 5.657358 6.806068 38 H 11.029204 9.025856 10.875332 7.038973 8.934052 39 H 9.456480 7.310696 9.459430 5.028716 8.083659 40 H 7.142020 6.411380 7.557672 2.781542 5.630638 41 H 3.363022 5.300996 4.159852 3.175946 4.518451 42 H 3.383933 8.049180 4.813680 6.931871 6.047471 43 H 2.131760 8.058581 4.140099 6.556103 4.556137 44 H 2.785544 5.155753 2.705624 3.635894 2.578557 45 H 4.092610 4.583712 3.796956 2.550765 3.021603 46 H 4.245170 7.382248 6.227250 2.679909 3.059485 47 H 4.435597 8.574533 6.848995 3.916086 2.519364 48 H 3.077757 7.890650 5.746819 3.777893 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318198 0.000000 38 H 4.710391 2.458442 0.000000 39 H 6.280033 4.949500 4.293819 0.000000 40 H 4.740679 4.289742 4.949693 2.472886 0.000000 41 H 8.232532 8.831851 10.124665 7.389841 5.487352 42 H 11.088048 12.237947 13.925134 11.616258 9.525933 43 H 9.708400 11.138183 13.116492 11.561494 9.251072 44 H 6.066320 7.098757 9.049582 8.302107 6.116746 45 H 4.852525 5.510595 7.327838 6.672124 4.604478 46 H 5.807938 6.890388 8.470660 6.393399 4.055681 47 H 5.354483 6.961439 8.862508 7.537784 5.147899 48 H 6.693421 8.112299 9.930209 8.103187 5.716264 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458670 5.951115 4.496254 0.000000 45 H 4.572979 7.182442 6.060084 1.771719 0.000000 46 H 3.492028 6.395902 6.057942 4.764045 4.401443 47 H 4.896169 6.880265 5.993627 4.925796 4.822367 48 H 3.557664 5.141866 4.557527 4.424712 4.739392 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724176 0.0653930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5207805514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000026 0.000010 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2737. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3071 1513. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2737. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3248 384. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000045 -0.000000701 -0.000000579 2 9 0.000000070 -0.000000078 -0.000000045 3 9 0.000000662 0.000000858 0.000000425 4 8 0.000000076 0.000000043 0.000000241 5 7 0.000000002 -0.000000613 -0.000000002 6 7 -0.000000923 0.000001001 0.000001117 7 7 -0.000000235 0.000000227 0.000000686 8 7 0.000000082 -0.000000052 -0.000000383 9 7 -0.000000425 -0.000000079 0.000000027 10 6 -0.000000279 0.000000048 0.000000290 11 6 -0.000000670 0.000000902 0.000001092 12 6 -0.000000058 -0.000000145 0.000000023 13 6 0.000000002 0.000000111 -0.000000041 14 6 0.000000248 -0.000000041 -0.000000260 15 6 0.000000503 -0.000000068 -0.000000367 16 6 0.000000111 -0.000000417 -0.000000383 17 6 -0.000000337 -0.000000589 -0.000000416 18 6 -0.000000188 -0.000000436 -0.000000370 19 6 -0.000000248 -0.000000319 0.000000145 20 6 -0.000000154 -0.000000383 -0.000000169 21 6 -0.000000401 -0.000000555 -0.000000258 22 6 -0.000000424 -0.000000450 -0.000000235 23 6 -0.000000310 -0.000000216 -0.000000078 24 6 -0.000000076 -0.000000101 0.000000027 25 6 -0.000000094 -0.000000079 -0.000000125 26 6 0.000000185 0.000000233 0.000000043 27 6 0.000000379 0.000000474 0.000000222 28 6 0.000000572 0.000000608 0.000000195 29 6 0.000000561 0.000000532 0.000000224 30 6 0.000000372 0.000000274 0.000000059 31 6 0.000000277 0.000000085 0.000000006 32 1 -0.000000603 0.000000448 0.000000873 33 1 -0.000000309 0.000000287 0.000000393 34 1 0.000000145 0.000000186 0.000000038 35 1 0.000000165 -0.000000181 -0.000000367 36 1 -0.000000284 -0.000000793 -0.000000614 37 1 -0.000000518 -0.000000677 -0.000000408 38 1 -0.000000573 -0.000000615 -0.000000233 39 1 0.000000038 0.000000098 0.000000090 40 1 0.000000105 0.000000011 -0.000000125 41 1 0.000000440 0.000000556 0.000000254 42 1 0.000000639 0.000000650 0.000000242 43 1 0.000000337 0.000000226 -0.000000007 44 1 -0.000000221 -0.000000041 -0.000000039 45 1 -0.000000344 -0.000000194 0.000000063 46 1 0.000000561 0.000000080 -0.000000335 47 1 0.000000555 -0.000000199 -0.000000581 48 1 0.000000631 0.000000083 -0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001117 RMS 0.000000400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000079 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= -1.46D-11 DEPred=-2.63D-11 R= 5.53D-01 Trust test= 5.53D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.61018242D-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= 2.32132169D-03 Quartic linear search produced a step of -0.31884. Iteration 1 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 -0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 0.00000 -0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 0.00000 2.64121 R35 2.61455 0.00000 -0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 0.00000 -0.00000 2.63974 R40 2.61646 0.00000 -0.00000 0.00000 0.00000 2.61647 R41 2.04808 0.00000 0.00000 -0.00000 0.00000 2.04808 R42 2.04627 0.00000 -0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 -0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 -0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 -0.00000 0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 -0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 -0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 0.00000 -0.00000 2.20805 A15 1.96770 0.00000 -0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 -0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 -0.00000 -0.00000 -0.00000 -0.00000 1.92415 A19 1.91619 0.00000 0.00000 -0.00000 0.00000 1.91619 A20 1.89795 0.00000 -0.00000 0.00000 0.00000 1.89795 A21 1.91854 -0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 -0.00000 0.00000 0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A26 1.92729 -0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88258 0.00000 0.00000 0.00000 0.00000 1.88258 A30 1.90861 -0.00000 -0.00000 0.00000 -0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 0.00000 1.90286 A32 1.88928 0.00000 -0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 -0.00000 0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 -0.00000 0.00000 -0.00000 1.89405 A38 1.88901 0.00000 -0.00000 0.00000 0.00000 1.88901 A39 1.98293 0.00000 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0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.144040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972949 7.928204 6.664836 2 9 0 -2.016155 10.804521 2.820277 3 9 0 2.344726 9.414225 -0.075982 4 8 0 1.087823 8.427462 4.442849 5 7 0 1.127872 11.183916 5.098868 6 7 0 2.113247 10.903745 5.981219 7 7 0 2.743712 12.571474 4.596182 8 7 0 -0.486055 7.382802 6.488527 9 7 0 3.760040 4.253328 12.002156 10 6 0 3.054941 11.759015 5.639437 11 6 0 1.526709 12.177242 4.283535 12 6 0 -0.105705 10.428689 5.104399 13 6 0 -0.056824 9.192873 4.166630 14 6 0 -1.345887 8.330525 4.365783 15 6 0 -1.351022 7.105472 3.440797 16 6 0 -1.469453 7.876122 5.796972 17 6 0 -2.189801 7.236960 8.030572 18 6 0 -0.870086 7.019975 7.764926 19 6 0 2.981401 4.724914 11.288182 20 6 0 0.124256 6.439270 8.684714 21 6 0 -0.111598 6.383513 10.062086 22 6 0 0.818867 5.820910 10.917630 23 6 0 2.013441 5.307994 10.404202 24 6 0 2.264009 5.367355 9.031251 25 6 0 1.324899 5.929140 8.183009 26 6 0 0.055933 9.654895 2.717220 27 6 0 1.166441 9.314373 1.949499 28 6 0 1.262910 9.758377 0.642231 29 6 0 0.289382 10.541636 0.048764 30 6 0 -0.823595 10.889379 0.803624 31 6 0 -0.916900 10.443664 2.108423 32 1 0 3.998587 11.804279 6.164285 33 1 0 0.904297 12.576080 3.495510 34 1 0 0.953504 8.014713 5.316067 35 1 0 -2.208347 8.957935 4.130501 36 1 0 -2.739666 7.013059 8.931714 37 1 0 -1.023528 6.799251 10.475484 38 1 0 0.630518 5.783490 11.984227 39 1 0 3.191746 4.971219 8.635017 40 1 0 1.514480 5.971100 7.117721 41 1 0 1.950163 8.707145 2.381130 42 1 0 0.405459 10.868382 -0.977348 43 1 0 -1.620072 11.499995 0.395498 44 1 0 -0.926492 11.086837 4.818677 45 1 0 -0.258415 10.105042 6.133492 46 1 0 -0.459446 6.501160 3.614697 47 1 0 -2.233434 6.489527 3.626988 48 1 0 -1.363289 7.411824 2.393485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895844 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655787 4.232946 4.793052 0.000000 5 N 5.465222 3.901388 5.602822 2.833727 0.000000 6 N 5.932164 5.201285 6.241949 3.090316 1.352036 7 N 7.649803 5.378875 5.653010 4.465234 2.188366 8 N 2.552095 5.244562 7.431876 2.784458 4.357107 9 N 9.344777 12.672390 13.210579 9.039207 10.129993 10 C 7.215401 5.880029 6.218397 4.049769 2.082438 11 C 6.631126 4.071532 5.225782 3.778737 1.345561 12 C 4.111992 3.001381 5.819802 2.422203 1.446413 13 C 4.042796 2.872117 4.880184 1.404411 2.497364 14 C 2.845142 2.993077 5.875740 2.436859 3.846913 15 C 3.701616 3.809254 5.599699 2.949530 5.052507 16 C 1.736779 4.211309 7.169750 2.945723 4.263209 17 C 1.719411 6.317026 9.540369 5.003185 5.931299 18 C 2.541085 6.331336 8.806094 4.104950 5.332739 19 C 8.190891 11.560390 12.310127 8.009562 9.135748 20 C 3.986165 7.617637 9.514759 4.782758 6.031351 21 C 4.702628 8.695772 10.862742 6.098537 7.015247 22 C 6.074934 9.921737 11.666177 6.984930 7.919301 23 C 6.761097 10.196341 11.260778 6.791581 7.966006 24 C 6.291550 9.298321 9.966211 5.639246 7.112442 25 C 4.977208 7.980656 9.022017 4.504066 6.096181 26 C 5.266807 2.371879 3.619181 2.355671 3.026418 27 C 6.425762 3.620458 2.345400 2.647563 3.662677 28 C 7.587081 4.073153 1.343353 4.030718 4.681026 29 C 7.825933 3.614677 2.347564 4.941177 5.159374 30 C 6.909565 2.344417 3.603893 4.791504 4.726954 31 C 5.596049 1.358424 4.058273 3.678795 3.697543 32 H 7.992298 6.954066 6.883934 4.778995 3.124255 33 H 6.832307 3.481868 4.982741 4.259362 2.135149 34 H 4.152553 4.778166 5.741805 0.975147 3.181419 35 H 2.840390 2.272335 6.215559 3.353163 4.125905 36 H 2.455738 7.228300 10.618626 6.066309 6.858907 37 H 4.426717 8.696534 11.380539 6.595571 7.263733 38 H 6.773529 10.779314 12.710994 8.004504 8.764709 39 H 7.115394 9.744785 9.815255 5.826351 7.440533 40 H 4.916542 7.368539 8.018340 3.656595 5.603453 41 H 6.572208 4.508162 2.587091 2.252230 3.767845 42 H 8.857836 4.504470 2.586076 5.983498 6.127140 43 H 7.341156 2.553453 4.504704 5.757969 5.456446 44 H 4.192046 2.293615 6.120145 3.357229 2.075655 45 H 3.519893 3.815274 6.768392 2.735855 2.038678 46 H 4.202083 4.644713 5.474526 2.605861 5.162417 47 H 3.441685 4.395130 6.574602 3.930899 5.958364 48 H 4.593702 3.481204 4.884388 3.352516 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405766 6.398022 0.000000 9 N 9.120947 11.183601 7.630403 0.000000 10 C 1.317228 1.358431 5.693053 9.864923 0.000000 11 C 2.201806 1.316914 5.647996 11.285092 2.085396 12 C 2.432743 3.601248 3.367180 10.032852 3.470694 13 C 3.305908 4.409360 2.975198 10.018135 4.293871 14 C 4.603988 5.896062 2.478615 10.050285 5.722240 15 C 5.734264 6.926683 3.180211 10.370851 6.775101 16 C 4.694272 6.421759 1.299494 8.886875 5.964212 17 C 6.013434 8.036891 2.302590 7.750881 7.326243 18 C 5.212059 7.342997 1.381418 6.859047 6.510149 19 C 8.191185 10.315419 6.490325 1.156906 9.021769 20 C 5.585383 7.821864 2.466975 5.385415 6.794285 21 C 6.483511 8.736118 3.729493 4.826090 7.647406 22 C 7.202694 9.446473 4.874350 3.504855 8.253511 23 C 7.133384 9.328693 5.087712 2.591600 8.087235 24 C 6.322740 8.473445 4.253272 3.507912 7.278962 25 C 5.496914 7.681078 2.874710 4.829508 6.591680 26 C 4.055349 4.388746 4.436092 11.362543 4.686227 27 C 4.435911 4.483460 5.202354 11.549756 4.812312 28 C 5.526276 5.073462 6.548390 12.868144 5.673270 29 C 6.217043 5.551845 7.214574 13.945317 6.354994 30 C 5.952540 5.471619 6.687910 13.800507 6.259744 31 C 4.938827 4.910866 5.360953 12.572986 5.474827 32 H 2.097375 2.149941 6.306078 9.547487 1.080732 33 H 3.230636 2.143583 6.153159 12.238730 3.144724 34 H 3.183385 4.948449 1.961200 8.168749 4.305857 35 H 5.087977 6.147960 3.317773 10.941569 6.150215 36 H 6.884303 8.930859 3.344343 7.699994 8.181727 37 H 6.847237 9.059627 4.065124 5.629829 8.038689 38 H 8.028175 10.253073 5.831573 3.483623 9.046606 39 H 6.587918 8.618398 4.893809 3.489406 7.420673 40 H 5.097171 7.171758 2.528029 5.643668 6.169142 41 H 4.220461 4.524291 4.955780 10.755291 4.599023 42 H 7.165155 6.279505 8.287542 14.949237 7.182954 43 H 6.744885 6.151133 7.440583 14.702868 7.030060 44 H 3.259607 3.965356 4.086840 10.966441 4.120350 45 H 2.507168 4.178441 2.754716 9.210416 3.736047 46 H 5.621559 6.933414 3.006144 9.654340 6.640446 47 H 6.627319 7.918421 3.469824 10.538774 7.732035 48 H 6.095215 6.952792 4.188049 11.338041 6.996787 11 12 13 14 15 11 C 0.000000 12 C 2.529038 0.000000 13 C 3.380488 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891892 3.919459 2.561059 1.535051 0.000000 16 C 5.455925 2.975746 2.527325 1.506669 2.481831 17 C 7.229047 4.805526 4.827549 3.916472 4.667641 18 C 6.667991 4.391128 4.281427 3.673976 4.351632 19 C 10.330460 8.961163 8.939238 8.924431 9.274611 20 C 7.366245 5.365351 5.294167 4.938757 5.488072 21 C 8.345238 6.398604 6.530842 6.145095 6.774870 22 C 9.214946 7.475300 7.596906 7.342413 7.890600 23 C 9.213361 7.668128 7.634499 7.542100 7.939744 24 C 8.334205 6.830286 6.609492 6.601387 6.880601 25 C 7.367863 5.636524 5.356530 5.241275 5.570717 26 C 3.313421 2.514659 1.525440 2.537088 3.000440 27 C 3.711271 3.579588 2.535115 3.621903 3.666174 28 C 4.379451 4.715227 3.805638 4.765441 4.658596 29 C 4.705260 5.072307 4.346934 5.118571 5.099415 30 C 4.392300 4.384549 3.843940 4.416956 4.642285 31 C 3.702382 3.103890 2.557425 3.121708 3.620388 32 H 3.128339 4.456548 5.220769 6.623065 7.623287 33 H 1.080487 2.867040 3.580537 4.883180 5.917517 34 H 4.326815 2.644618 1.931328 2.507982 3.107120 35 H 4.933356 2.744577 2.164614 1.092171 2.154604 36 H 8.153300 5.766508 5.886871 4.952379 5.664543 37 H 8.588756 6.547043 6.816567 6.306914 7.048961 38 H 10.049073 8.333781 8.556351 8.272499 8.869291 39 H 8.581055 7.288512 6.952845 7.078234 7.222998 40 H 6.822680 5.152530 4.643033 4.617548 4.797674 41 H 3.979954 3.821845 2.729825 3.865830 3.819172 42 H 5.535992 6.119009 5.429691 6.169034 6.063391 43 H 5.047547 5.061103 4.689136 5.087621 5.353323 44 H 2.737436 1.090178 2.183709 2.824582 4.234389 45 H 3.301972 1.089541 2.177438 2.730623 4.176341 46 H 6.050624 4.215427 2.777058 2.167137 1.091028 47 H 6.849805 4.714549 3.512396 2.173207 1.092111 48 H 5.885030 4.246416 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718352 3.028918 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540145 4.932869 3.762616 2.453798 2.418188 25 C 4.158403 3.753231 2.486498 3.719713 1.397670 26 C 3.869846 6.254713 5.768852 10.311376 6.779077 27 C 4.880528 7.249790 6.575020 10.562586 7.396992 28 C 6.130257 8.536178 7.923465 11.900640 8.774653 29 C 6.575740 8.987574 8.560702 12.938537 9.562233 30 C 5.867740 8.211910 7.964557 12.743806 9.100190 31 C 4.528021 6.853836 6.612099 11.496471 7.769606 32 H 6.742760 7.914517 7.011105 8.798091 7.081407 33 H 5.746392 7.658096 7.228184 11.255262 8.074449 34 H 2.474106 4.225376 3.211214 7.113460 3.810178 35 H 2.119766 4.262939 4.330782 9.802263 5.703119 36 H 3.490691 1.079139 2.203808 6.596905 2.931261 37 H 4.821512 2.743971 2.723856 4.582882 2.157279 38 H 6.860839 5.069335 4.645773 2.670527 3.401931 39 H 6.182211 5.870262 4.631731 2.672864 3.401049 40 H 3.778537 4.019626 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811075 6.943512 42 H 7.639393 10.053120 9.636628 13.957826 10.632569 43 H 6.506233 8.763129 8.656878 13.628128 9.867356 44 H 3.400083 5.170472 5.022244 9.879282 6.135975 45 H 2.558896 3.943991 3.543072 8.124840 4.482528 46 H 2.770010 4.799529 4.202641 8.595165 5.103882 47 H 2.686101 4.466779 4.388920 9.434101 5.580485 48 H 3.436651 5.700040 5.408251 10.257264 6.537447 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042205 9.084506 9.045279 7.945161 6.735456 27 C 8.719942 9.630809 9.394173 8.181370 7.095179 28 C 10.100131 11.012931 10.754779 9.521498 8.457555 29 C 10.849764 11.861613 11.730237 10.552601 9.408154 30 C 10.321283 11.431543 11.461750 10.378819 9.147421 31 C 8.966275 10.098756 10.187342 9.154924 7.893490 32 H 7.840356 8.276813 8.007460 7.256876 6.763218 33 H 9.082943 10.036309 10.088869 9.190155 8.144407 34 H 5.130298 6.017343 5.859941 4.746422 3.564675 35 H 6.797625 8.066603 8.396718 7.543976 6.170919 36 H 2.929302 4.245967 5.259989 5.268302 4.272718 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285361 9.081961 8.713662 7.448275 6.462977 42 H 11.926881 12.928201 12.768836 11.570979 10.447661 43 H 11.040689 12.203103 12.317364 11.281471 10.017615 44 H 7.090744 8.244605 8.557822 7.787012 6.556625 45 H 5.413427 6.511706 6.812632 6.099615 4.913813 46 H 6.457837 7.445110 7.323673 6.167801 4.937668 47 H 6.776718 7.932027 8.084713 7.119854 5.808020 48 H 7.837831 8.941693 8.944271 7.835629 6.553114 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660975 5.655538 6.493283 7.263062 7.268230 33 H 3.139869 3.619060 4.026071 4.049338 3.616189 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758638 4.033982 4.985816 5.040569 4.088536 36 H 7.308530 8.324965 9.605879 10.026604 9.206684 37 H 8.337302 9.155011 10.520318 11.155522 10.503047 38 H 10.059589 10.651296 12.034970 12.853466 12.377012 39 H 8.172543 8.225630 9.514300 10.638467 10.605578 40 H 5.921327 6.165154 7.505913 8.506516 8.338098 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726121 3.969153 4.899080 4.952540 4.021222 45 H 3.460110 4.490119 5.708638 6.124917 5.416835 46 H 3.319205 3.651104 4.734081 5.440778 5.224098 47 H 4.011039 4.727883 5.640796 5.965557 5.414584 48 H 2.674016 3.196302 3.933207 4.245557 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516388 0.000000 33 H 3.128573 4.158445 0.000000 34 H 4.437025 4.934858 4.911508 0.000000 35 H 2.822061 7.124886 4.814846 3.506071 0.000000 36 H 7.851676 8.718859 8.589411 5.264572 5.207349 37 H 9.126929 8.298095 9.263277 5.657349 6.806065 38 H 11.029198 9.025825 10.875318 7.038965 8.934051 39 H 9.456481 7.310692 9.459432 5.028719 8.083660 40 H 7.142024 6.411382 7.557678 2.781548 5.630640 41 H 3.363022 5.300995 4.159848 3.175948 4.518452 42 H 3.383933 8.049186 4.813681 6.931871 6.047471 43 H 2.131760 8.058588 4.140106 6.556103 4.556137 44 H 2.785541 5.155753 2.705624 3.635894 2.578559 45 H 4.092609 4.583713 3.796956 2.550766 3.021600 46 H 4.245169 7.382244 6.227250 2.679912 3.059485 47 H 4.435594 8.574530 6.848998 3.916089 2.519363 48 H 3.077755 7.890647 5.746820 3.777895 2.474229 36 37 38 39 40 36 H 0.000000 37 H 2.318204 0.000000 38 H 4.710394 2.458442 0.000000 39 H 6.280030 4.949500 4.293819 0.000000 40 H 4.740675 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831844 10.124657 7.389842 5.487354 42 H 11.088049 12.237941 13.925128 11.616259 9.525935 43 H 9.708402 11.138177 13.116487 11.561496 9.251075 44 H 6.066329 7.098752 9.049579 8.302115 6.116757 45 H 4.852527 5.510586 7.327831 6.672134 4.604492 46 H 5.807935 6.890388 8.470661 6.393397 4.055678 47 H 5.354482 6.961444 8.862514 7.537784 5.147897 48 H 6.693420 8.112299 9.930210 8.103185 5.716262 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458667 5.951110 4.496250 0.000000 45 H 4.572981 7.182441 6.060081 1.771719 0.000000 46 H 3.492030 6.395901 6.057941 4.764046 4.401444 47 H 4.896170 6.880264 5.993624 4.925797 4.822366 48 H 3.557664 5.141864 4.557524 4.424711 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209345625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000012 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3137 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2868 34. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000081 -0.000000618 -0.000000589 2 9 0.000000060 -0.000000097 -0.000000107 3 9 0.000000687 0.000000846 0.000000407 4 8 0.000000167 0.000000225 0.000000102 5 7 -0.000000529 0.000000566 0.000000899 6 7 -0.000000186 -0.000000333 -0.000000155 7 7 -0.000000625 0.000000730 0.000001013 8 7 -0.000000005 -0.000000259 -0.000000228 9 7 -0.000000359 -0.000000192 0.000000124 10 6 -0.000000589 0.000000546 0.000001035 11 6 -0.000000141 -0.000000278 0.000000023 12 6 -0.000000253 0.000000131 0.000000238 13 6 0.000000197 0.000000105 -0.000000032 14 6 0.000000213 -0.000000124 -0.000000246 15 6 0.000000515 -0.000000062 -0.000000423 16 6 -0.000000018 -0.000000316 -0.000000314 17 6 -0.000000183 -0.000000601 -0.000000488 18 6 -0.000000130 -0.000000396 -0.000000339 19 6 -0.000000449 -0.000000109 -0.000000084 20 6 -0.000000166 -0.000000350 -0.000000244 21 6 -0.000000377 -0.000000545 -0.000000262 22 6 -0.000000372 -0.000000526 -0.000000234 23 6 -0.000000254 -0.000000268 -0.000000051 24 6 -0.000000093 -0.000000063 0.000000084 25 6 -0.000000043 -0.000000109 -0.000000096 26 6 0.000000233 0.000000244 0.000000052 27 6 0.000000383 0.000000476 0.000000228 28 6 0.000000604 0.000000594 0.000000225 29 6 0.000000521 0.000000529 0.000000203 30 6 0.000000347 0.000000297 0.000000070 31 6 0.000000280 0.000000153 0.000000016 32 1 -0.000000563 0.000000472 0.000000901 33 1 -0.000000286 0.000000271 0.000000485 34 1 0.000000122 0.000000122 0.000000047 35 1 0.000000163 -0.000000202 -0.000000329 36 1 -0.000000303 -0.000000782 -0.000000598 37 1 -0.000000535 -0.000000699 -0.000000393 38 1 -0.000000604 -0.000000624 -0.000000251 39 1 0.000000011 0.000000122 0.000000087 40 1 0.000000113 0.000000029 -0.000000072 41 1 0.000000439 0.000000543 0.000000259 42 1 0.000000643 0.000000648 0.000000233 43 1 0.000000341 0.000000219 -0.000000004 44 1 -0.000000257 -0.000000101 0.000000038 45 1 -0.000000373 -0.000000181 0.000000046 46 1 0.000000555 0.000000091 -0.000000338 47 1 0.000000565 -0.000000188 -0.000000573 48 1 0.000000616 0.000000066 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001035 RMS 0.000000389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000431 RMS 0.000000064 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= -2.96D-11 DEPred=-2.14D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 3.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.22503899D-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= 2.32132173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 -0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 -0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 -0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88258 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 0.00000 0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 0.00000 0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 -0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 0.00000 0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 -0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 -0.00000 0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 0.00000 0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A55 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A57 2.09373 -0.00000 0.00000 0.00000 0.00000 2.09373 A58 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A59 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 -0.00000 0.00000 0.00000 0.00000 2.09133 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 -0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 0.00000 0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 -0.00000 0.00000 0.00000 0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A73 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 -0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A77 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A78 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07881 A79 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A80 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A84 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 A85 3.14369 0.00000 0.00000 0.00000 0.00000 3.14369 D1 -0.00060 -0.00000 0.00000 0.00000 0.00000 -0.00060 D2 3.11414 -0.00000 0.00000 0.00000 0.00000 3.11414 D3 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11223 -0.00000 0.00000 -0.00000 -0.00000 -3.11223 D5 1.22001 -0.00000 0.00000 0.00000 0.00000 1.22001 D6 -0.89178 -0.00000 0.00000 0.00000 0.00000 -0.89178 D7 -2.98790 0.00000 0.00000 0.00000 0.00000 -2.98790 D8 0.00233 0.00000 0.00000 0.00002 0.00002 0.00235 D9 3.11246 0.00000 0.00000 0.00001 0.00001 3.11247 D10 -0.00367 -0.00000 0.00000 -0.00002 -0.00002 -0.00369 D11 -3.13854 -0.00000 0.00000 -0.00000 -0.00000 -3.13854 D12 -3.11004 -0.00000 0.00000 -0.00001 -0.00001 -3.11005 D13 0.03827 0.00000 0.00000 0.00000 0.00000 0.03828 D14 -1.58198 0.00000 0.00000 0.00001 0.00001 -1.58198 D15 2.55835 0.00000 0.00000 0.00001 0.00001 2.55836 D16 0.51660 0.00000 0.00000 0.00001 0.00001 0.51661 D17 1.52097 0.00000 0.00000 -0.00000 -0.00000 1.52097 D18 -0.62188 -0.00000 0.00000 -0.00000 -0.00000 -0.62188 D19 -2.66363 -0.00000 0.00000 -0.00000 -0.00000 -2.66363 D20 -0.00033 -0.00000 0.00000 -0.00001 -0.00001 -0.00034 D21 3.13415 -0.00000 0.00000 -0.00001 -0.00001 3.13415 D22 -0.00178 -0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13614 -0.00000 0.00000 -0.00001 -0.00001 -3.13615 D24 0.00320 0.00000 0.00000 0.00001 0.00001 0.00321 D25 3.13777 -0.00000 0.00000 -0.00000 -0.00000 3.13776 D26 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D27 -3.12042 0.00000 0.00000 -0.00000 -0.00000 -3.12042 D28 0.01198 0.00000 0.00000 -0.00000 -0.00000 0.01198 D29 3.13968 -0.00000 0.00000 0.00000 0.00000 3.13968 D30 0.89624 -0.00000 0.00000 -0.00000 -0.00000 0.89624 D31 3.01448 0.00000 0.00000 -0.00000 -0.00000 3.01448 D32 -1.15065 -0.00000 0.00000 -0.00000 -0.00000 -1.15065 D33 3.02708 -0.00000 0.00000 -0.00000 -0.00000 3.02707 D34 -1.13787 0.00000 0.00000 -0.00000 -0.00000 -1.13788 D35 0.98018 -0.00000 0.00000 -0.00000 -0.00000 0.98018 D36 -1.16549 -0.00000 0.00000 -0.00000 -0.00000 -1.16550 D37 0.95274 0.00000 0.00000 -0.00000 -0.00000 0.95274 D38 3.07080 -0.00000 0.00000 -0.00000 -0.00000 3.07079 D39 -1.04190 -0.00000 0.00000 -0.00000 -0.00000 -1.04190 D40 1.08789 0.00000 0.00000 0.00000 0.00000 1.08789 D41 -3.13039 0.00000 0.00000 -0.00000 -0.00000 -3.13039 D42 3.12659 0.00000 0.00000 -0.00000 -0.00000 3.12659 D43 -1.02681 0.00000 0.00000 -0.00000 -0.00000 -1.02681 D44 1.03810 0.00000 0.00000 -0.00000 -0.00000 1.03810 D45 1.01736 -0.00000 0.00000 -0.00000 -0.00000 1.01736 D46 -3.13604 0.00000 0.00000 -0.00000 -0.00000 -3.13604 D47 -1.07113 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13946 D85 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D86 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D87 -3.11616 -0.00000 0.00000 -0.00000 -0.00000 -3.11616 D88 0.01612 -0.00000 0.00000 -0.00000 -0.00000 0.01612 D89 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D90 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D91 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D92 -3.13042 -0.00000 0.00000 -0.00000 -0.00000 -3.13042 D93 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D94 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D95 -0.00493 -0.00000 0.00000 -0.00000 -0.00000 -0.00493 D96 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D97 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 -0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 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 0.000012 0.000004 NO Predicted change in Energy=-2.084513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972949 7.928210 6.664838 2 9 0 -2.016154 10.804523 2.820278 3 9 0 2.344720 9.414217 -0.075987 4 8 0 1.087824 8.427461 4.442847 5 7 0 1.127877 11.183914 5.098867 6 7 0 2.113255 10.903736 5.981212 7 7 0 2.743714 12.571476 4.596188 8 7 0 -0.486056 7.382803 6.488528 9 7 0 3.760040 4.253326 12.002156 10 6 0 3.054945 11.759014 5.639440 11 6 0 1.526716 12.177237 4.283533 12 6 0 -0.105701 10.428689 5.104398 13 6 0 -0.056823 9.192873 4.166629 14 6 0 -1.345888 8.330527 4.365784 15 6 0 -1.351026 7.105474 3.440797 16 6 0 -1.469454 7.876124 5.796973 17 6 0 -2.189801 7.236965 8.030574 18 6 0 -0.870086 7.019977 7.764927 19 6 0 2.981401 4.724914 11.288183 20 6 0 0.124256 6.439272 8.684715 21 6 0 -0.111608 6.383494 10.062084 22 6 0 0.818857 5.820890 10.917629 23 6 0 2.013441 5.307996 10.404202 24 6 0 2.264018 5.367377 9.031254 25 6 0 1.324908 5.929163 8.183013 26 6 0 0.055932 9.654894 2.717219 27 6 0 1.166439 9.314370 1.949496 28 6 0 1.262906 9.758372 0.642228 29 6 0 0.289378 10.541631 0.048761 30 6 0 -0.823597 10.889377 0.803623 31 6 0 -0.916900 10.443664 2.108423 32 1 0 3.998589 11.804279 6.164291 33 1 0 0.904305 12.576077 3.495508 34 1 0 0.953506 8.014712 5.316065 35 1 0 -2.208347 8.957939 4.130503 36 1 0 -2.739665 7.013068 8.931717 37 1 0 -1.023546 6.799214 10.475482 38 1 0 0.630500 5.783454 11.984223 39 1 0 3.191763 4.971257 8.635022 40 1 0 1.514497 5.971137 7.117727 41 1 0 1.950161 8.707141 2.381127 42 1 0 0.405453 10.868375 -0.977351 43 1 0 -1.620074 11.499994 0.395497 44 1 0 -0.926487 11.086839 4.818676 45 1 0 -0.258413 10.105042 6.133491 46 1 0 -0.459450 6.501162 3.614694 47 1 0 -2.233438 6.489530 3.626992 48 1 0 -1.363297 7.411827 2.393485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895843 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655789 4.232946 4.793051 0.000000 5 N 5.465221 3.901389 5.602825 2.833725 0.000000 6 N 5.932163 5.201285 6.241947 3.090309 1.352037 7 N 7.649802 5.378878 5.653026 4.465238 2.188366 8 N 2.552095 5.244562 7.431877 2.784460 4.357107 9 N 9.344777 12.672390 13.210581 9.039208 10.129991 10 C 7.215400 5.880031 6.218409 4.049771 2.082439 11 C 6.631126 4.071533 5.225785 3.778734 1.345561 12 C 4.111991 3.001381 5.819803 2.422202 1.446413 13 C 4.042797 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993076 5.875739 2.436860 3.846913 15 C 3.701616 3.809252 5.599697 2.949533 5.052507 16 C 1.736779 4.211308 7.169750 2.945725 4.263209 17 C 1.719411 6.317025 9.540369 5.003187 5.931298 18 C 2.541085 6.331336 8.806094 4.104953 5.332738 19 C 8.190891 11.560390 12.310129 8.009563 9.135746 20 C 3.986165 7.617637 9.514760 4.782760 6.031350 21 C 4.702627 8.695778 10.862749 6.098546 7.015261 22 C 6.074934 9.921742 11.666184 6.984937 7.919312 23 C 6.761098 10.196340 11.260780 6.791582 7.966004 24 C 6.291551 9.298315 9.966206 5.639240 7.112425 25 C 4.977210 7.980649 9.022012 4.504059 6.096162 26 C 5.266807 2.371879 3.619181 2.355671 3.026419 27 C 6.425762 3.620458 2.345400 2.647562 3.662679 28 C 7.587081 4.073153 1.343353 4.030718 4.681029 29 C 7.825932 3.614677 2.347564 4.941176 5.159377 30 C 6.909563 2.344417 3.603893 4.791504 4.726957 31 C 5.596049 1.358424 4.058273 3.678795 3.697545 32 H 7.992297 6.954068 6.883949 4.778998 3.124255 33 H 6.832307 3.481870 4.982744 4.259360 2.135149 34 H 4.152556 4.778166 5.741804 0.975147 3.181418 35 H 2.840389 2.272334 6.215559 3.353163 4.125904 36 H 2.455737 7.228298 10.618626 6.066311 6.858905 37 H 4.426716 8.696546 11.380552 6.595586 7.263759 38 H 6.773528 10.779323 12.711005 8.004515 8.764729 39 H 7.115396 9.744775 9.815245 5.826339 7.440505 40 H 4.916544 7.368526 8.018328 3.656577 5.603419 41 H 6.572208 4.508162 2.587092 2.252229 3.767846 42 H 8.857834 4.504470 2.586076 5.983498 6.127143 43 H 7.341154 2.553453 4.504704 5.757969 5.456448 44 H 4.192047 2.293615 6.120146 3.357229 2.075655 45 H 3.519891 3.815273 6.768394 2.735856 2.038678 46 H 4.202085 4.644711 5.474521 2.605862 5.162416 47 H 3.441684 4.395130 6.574601 3.930900 5.958363 48 H 4.593701 3.481202 4.884388 3.352520 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257682 0.000000 8 N 4.405764 6.398023 0.000000 9 N 9.120943 11.183599 7.630403 0.000000 10 C 1.317228 1.358431 5.693054 9.864921 0.000000 11 C 2.201806 1.316914 5.647996 11.285090 2.085397 12 C 2.432743 3.601248 3.367181 10.032852 3.470694 13 C 3.305904 4.409364 2.975199 10.018136 4.293874 14 C 4.603985 5.896065 2.478615 10.050285 5.722242 15 C 5.734260 6.926688 3.180212 10.370853 6.775105 16 C 4.694271 6.421760 1.299494 8.886876 5.964213 17 C 6.013433 8.036889 2.302590 7.750881 7.326240 18 C 5.212057 7.342997 1.381418 6.859047 6.510148 19 C 8.191181 10.315417 6.490325 1.156906 9.021766 20 C 5.585380 7.821863 2.466975 5.385415 6.794283 21 C 6.483527 8.736133 3.729495 4.826090 7.647421 22 C 7.202707 9.446486 4.874352 3.504855 8.253525 23 C 7.133380 9.328691 5.087712 2.591600 8.087232 24 C 6.322717 8.473427 4.253270 3.507912 7.278941 25 C 5.496889 7.681058 2.874707 4.829508 6.591658 26 C 4.055346 4.388753 4.436093 11.362544 4.686232 27 C 4.435908 4.483472 5.202355 11.549757 4.812320 28 C 5.526274 5.073476 6.548391 12.868146 5.673280 29 C 6.217043 5.551858 7.214575 13.945319 6.355004 30 C 5.952540 5.471628 6.687910 13.800508 6.259751 31 C 4.938826 4.910872 5.360953 12.572987 5.474832 32 H 2.097375 2.149941 6.306079 9.547485 1.080732 33 H 3.230636 2.143582 6.153159 12.238728 3.144724 34 H 3.183378 4.948451 1.961204 8.168750 4.305858 35 H 5.087975 6.147961 3.317773 10.941569 6.150216 36 H 6.884301 8.930855 3.344343 7.699996 8.181723 37 H 6.847267 9.059655 4.065129 5.629828 8.038719 38 H 8.028199 10.253096 5.831576 3.483623 9.046630 39 H 6.587881 8.618367 4.893806 3.489406 7.420638 40 H 5.097127 7.171723 2.528024 5.643668 6.169103 41 H 4.220455 4.524302 4.955781 10.755293 4.599031 42 H 7.165155 6.279519 8.287542 14.949238 7.182964 43 H 6.744885 6.151141 7.440583 14.702868 7.030066 44 H 3.259609 3.965354 4.086841 10.966440 4.120349 45 H 2.507171 4.178440 2.754716 9.210416 3.736047 46 H 5.621554 6.933419 3.006147 9.654345 6.640450 47 H 6.627315 7.918425 3.469822 10.538773 7.732037 48 H 6.095213 6.952800 4.188051 11.338044 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380487 1.552108 0.000000 14 C 4.801645 2.546742 1.563647 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975747 2.527325 1.506669 2.481832 17 C 7.229046 4.805525 4.827550 3.916471 4.667642 18 C 6.667990 4.391129 4.281427 3.673976 4.351633 19 C 10.330458 8.961163 8.939239 8.924431 9.274613 20 C 7.366243 5.365351 5.294167 4.938757 5.488074 21 C 8.345252 6.398616 6.530850 6.145097 6.774869 22 C 9.214958 7.475310 7.596912 7.342415 7.890599 23 C 9.213359 7.668128 7.634500 7.542100 7.939747 24 C 8.334187 6.830274 6.609486 6.601385 6.880606 25 C 7.367843 5.636510 5.356522 5.241272 5.570722 26 C 3.313421 2.514659 1.525440 2.537088 3.000440 27 C 3.711271 3.579588 2.535115 3.621903 3.666174 28 C 4.379453 4.715228 3.805638 4.765440 4.658594 29 C 4.705263 5.072308 4.346934 5.118570 5.099413 30 C 4.392303 4.384550 3.843940 4.416955 4.642283 31 C 3.702383 3.103891 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220772 6.623067 7.623291 33 H 1.080487 2.867040 3.580536 4.883179 5.917517 34 H 4.326812 2.644618 1.931329 2.507984 3.107123 35 H 4.933355 2.744576 2.164614 1.092171 2.154604 36 H 8.153298 5.766507 5.886871 4.952379 5.664544 37 H 8.588783 6.547065 6.816581 6.306919 7.048959 38 H 10.049094 8.333798 8.556361 8.272502 8.869290 39 H 8.581025 7.288493 6.952833 7.078231 7.223004 40 H 6.822645 5.152504 4.643017 4.617543 4.797682 41 H 3.979953 3.821846 2.729824 3.865830 3.819172 42 H 5.535996 6.119010 5.429691 6.169033 6.063389 43 H 5.047550 5.061103 4.689136 5.087620 5.353320 44 H 2.737435 1.090178 2.183709 2.824582 4.234389 45 H 3.301972 1.089541 2.177437 2.730621 4.176339 46 H 6.050622 4.215426 2.777057 2.167137 1.091028 47 H 6.849804 4.714548 3.512396 2.173208 1.092111 48 H 5.885031 4.246417 2.832497 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718354 3.028916 2.501466 3.717648 1.398531 22 C 5.973397 4.403677 3.772249 2.452564 2.418837 23 C 6.320791 5.198295 4.267480 1.434696 2.793822 24 C 5.540144 4.932872 3.762616 2.453798 2.418188 25 C 4.158401 3.753234 2.486498 3.719713 1.397671 26 C 3.869846 6.254713 5.768852 10.311377 6.779078 27 C 4.880528 7.249790 6.575021 10.562587 7.396992 28 C 6.130257 8.536178 7.923466 11.900642 8.774654 29 C 6.575740 8.987573 8.560702 12.938538 9.562233 30 C 5.867740 8.211909 7.964557 12.743806 9.100190 31 C 4.528021 6.853836 6.612100 11.496471 7.769606 32 H 6.742761 7.914515 7.011104 8.798088 7.081405 33 H 5.746393 7.658095 7.228184 11.255259 8.074448 34 H 2.474109 4.225379 3.211217 7.113461 3.810180 35 H 2.119766 4.262938 4.330782 9.802262 5.703118 36 H 3.490691 1.079139 2.203809 6.596907 2.931262 37 H 4.821516 2.743966 2.723856 4.582881 2.157279 38 H 6.860841 5.069332 4.645773 2.670527 3.401931 39 H 6.182209 5.870265 4.631731 2.672864 3.401049 40 H 3.778535 4.019631 2.684245 4.593210 2.146479 41 H 4.904320 7.156602 6.307584 9.811077 6.943513 42 H 7.639392 10.053119 9.636628 13.957827 10.632570 43 H 6.506232 8.763127 8.656877 13.628128 9.867356 44 H 3.400084 5.170472 5.022245 9.879281 6.135975 45 H 2.558895 3.943989 3.543071 8.124840 4.482527 46 H 2.770012 4.799533 4.202645 8.595169 5.103886 47 H 2.686100 4.466777 4.388919 9.434100 5.580484 48 H 3.436651 5.700040 5.408252 10.257267 6.537449 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042212 9.084512 9.045279 7.945155 6.735449 27 C 8.719950 9.630816 9.394174 8.181364 7.095172 28 C 10.100138 11.012938 10.754780 9.521493 8.457549 29 C 10.849771 11.861620 11.730238 10.552596 9.408147 30 C 10.321290 11.431549 11.461750 10.378813 9.147415 31 C 8.966282 10.098762 10.187342 9.154918 7.893483 32 H 7.840372 8.276827 8.007457 7.256854 6.763195 33 H 9.082956 10.036320 10.088867 9.190139 8.144390 34 H 5.130307 6.017351 5.859942 4.746415 3.564667 35 H 6.797627 8.066604 8.396718 7.543974 6.170916 36 H 2.929297 4.245965 5.259991 5.268307 4.272724 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285369 9.081969 8.713664 7.448269 6.462970 42 H 11.926888 12.928208 12.768837 11.570973 10.447655 43 H 11.040695 12.203108 12.317364 11.281465 10.017608 44 H 7.090756 8.244615 8.557822 7.787001 6.556613 45 H 5.413439 6.511716 6.812632 6.099603 4.913799 46 H 6.457839 7.445112 7.323678 6.167809 4.937677 47 H 6.776712 7.932022 8.084713 7.119858 5.808026 48 H 7.837832 8.941694 8.944275 7.835634 6.553119 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660981 5.655548 6.493295 7.263073 7.268238 33 H 3.139870 3.619061 4.026074 4.049342 3.616192 34 H 3.201536 3.615001 4.998082 5.879700 5.637723 35 H 2.758637 4.033982 4.985816 5.040568 4.088535 36 H 7.308529 8.324965 9.605879 10.026603 9.206682 37 H 8.337315 9.155024 10.520331 11.155535 10.503060 38 H 10.059599 10.651307 12.034981 12.853476 12.377021 39 H 8.172532 8.225619 9.514290 10.638457 10.605567 40 H 5.921313 6.165140 7.505900 8.506503 8.338085 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726121 3.969153 4.899080 4.952541 4.021222 45 H 3.460110 4.490119 5.708639 6.124917 5.416835 46 H 3.319202 3.651100 4.734077 5.440773 5.224093 47 H 4.011039 4.727882 5.640795 5.965556 5.414584 48 H 2.674017 3.196304 3.933207 4.245555 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516393 0.000000 33 H 3.128575 4.158446 0.000000 34 H 4.437025 4.934859 4.911506 0.000000 35 H 2.822060 7.124886 4.814846 3.506072 0.000000 36 H 7.851675 8.718855 8.589410 5.264575 5.207348 37 H 9.126942 8.298125 9.263303 5.657363 6.806071 38 H 11.029208 9.025850 10.875338 7.038976 8.934053 39 H 9.456471 7.310655 9.459405 5.028706 8.083656 40 H 7.142010 6.411342 7.557647 2.781528 5.630635 41 H 3.363022 5.301005 4.159847 3.175947 4.518451 42 H 3.383933 8.049198 4.813686 6.931871 6.047470 43 H 2.131760 8.058595 4.140110 6.556103 4.556136 44 H 2.785540 5.155752 2.705624 3.635895 2.578558 45 H 4.092608 4.583713 3.796956 2.550767 3.021597 46 H 4.245166 7.382249 6.227248 2.679914 3.059485 47 H 4.435595 8.574533 6.848998 3.916090 2.519364 48 H 3.077754 7.890655 5.746821 3.777898 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318191 0.000000 38 H 4.710388 2.458441 0.000000 39 H 6.280037 4.949500 4.293819 0.000000 40 H 4.740683 4.289743 4.949693 2.472886 0.000000 41 H 8.232532 8.831857 10.124668 7.389831 5.487340 42 H 11.088047 12.237953 13.925138 11.616249 9.525923 43 H 9.708400 11.138189 13.116496 11.561485 9.251062 44 H 6.066328 7.098775 9.049595 8.302097 6.116735 45 H 4.852524 5.510609 7.327848 6.672115 4.604465 46 H 5.807939 6.890388 8.470661 6.393407 4.055691 47 H 5.354481 6.961434 8.862505 7.537792 5.147910 48 H 6.693420 8.112299 9.930210 8.103192 5.716270 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458667 5.951111 4.496250 0.000000 45 H 4.572981 7.182442 6.060081 1.771719 0.000000 46 H 3.492027 6.395896 6.057936 4.764045 4.401443 47 H 4.896169 6.880262 5.993623 4.925798 4.822364 48 H 3.557667 5.141862 4.557521 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208966202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000017 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3111. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3158 1611. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000079 -0.000000642 -0.000000594 2 9 0.000000081 -0.000000054 -0.000000107 3 9 0.000000687 0.000000866 0.000000426 4 8 -0.000000031 0.000000111 0.000000115 5 7 0.000000450 -0.000000809 -0.000000434 6 7 -0.000001095 0.000001137 0.000001557 7 7 -0.000000304 0.000000060 0.000000219 8 7 0.000000088 -0.000000157 -0.000000155 9 7 -0.000000388 -0.000000123 0.000000073 10 6 -0.000000444 -0.000000105 0.000000248 11 6 -0.000000721 0.000001468 0.000001502 12 6 -0.000000195 -0.000000257 0.000000077 13 6 0.000000110 0.000000026 -0.000000037 14 6 0.000000154 -0.000000238 -0.000000303 15 6 0.000000595 -0.000000024 -0.000000414 16 6 0.000000211 -0.000000217 -0.000000376 17 6 -0.000000227 -0.000000659 -0.000000439 18 6 -0.000000137 -0.000000389 -0.000000425 19 6 -0.000000173 -0.000000334 0.000000195 20 6 -0.000000175 -0.000000398 -0.000000193 21 6 -0.000000398 -0.000000433 -0.000000370 22 6 -0.000000450 -0.000000414 -0.000000142 23 6 -0.000000366 -0.000000195 -0.000000128 24 6 -0.000000050 -0.000000144 -0.000000087 25 6 -0.000000223 -0.000000124 -0.000000104 26 6 0.000000209 0.000000212 0.000000070 27 6 0.000000390 0.000000508 0.000000185 28 6 0.000000585 0.000000589 0.000000211 29 6 0.000000537 0.000000550 0.000000254 30 6 0.000000353 0.000000289 0.000000039 31 6 0.000000233 0.000000089 0.000000001 32 1 -0.000000580 0.000000426 0.000000854 33 1 -0.000000269 0.000000224 0.000000503 34 1 0.000000043 0.000000169 0.000000053 35 1 0.000000181 -0.000000192 -0.000000375 36 1 -0.000000303 -0.000000810 -0.000000615 37 1 -0.000000485 -0.000000636 -0.000000405 38 1 -0.000000543 -0.000000570 -0.000000213 39 1 0.000000012 0.000000043 0.000000095 40 1 0.000000077 -0.000000027 -0.000000102 41 1 0.000000447 0.000000535 0.000000245 42 1 0.000000641 0.000000654 0.000000236 43 1 0.000000359 0.000000217 -0.000000015 44 1 -0.000000209 -0.000000061 0.000000019 45 1 -0.000000308 -0.000000114 0.000000093 46 1 0.000000556 0.000000063 -0.000000322 47 1 0.000000536 -0.000000203 -0.000000583 48 1 0.000000618 0.000000090 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001557 RMS 0.000000437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000751 RMS 0.000000122 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= 2.23D-11 DEPred=-2.08D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.58444669D-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= 2.32132170D-03 Quartic linear search produced a step of -0.67858. Iteration 1 RMS(Cart)= 0.00001377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 0.00000 2.48920 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 -0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 -0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 0.00000 -0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 -0.00000 0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 -0.00000 0.00000 -0.00000 2.10699 A5 2.26603 -0.00000 0.00000 -0.00000 0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 -0.00000 0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 -0.00000 -0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 -0.00000 0.00000 -0.00000 1.85277 A18 1.92415 -0.00000 -0.00000 0.00000 -0.00000 1.92415 A19 1.91619 0.00000 0.00000 -0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 -0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 -0.00000 0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 0.00000 1.90286 A32 1.88928 0.00000 0.00000 -0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 -0.00000 0.00000 -0.00000 1.88901 A39 1.98293 -0.00000 -0.00000 0.00000 -0.00000 1.98293 A40 2.13722 0.00000 -0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 -0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 0.00000 -0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 -0.00000 -0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 -0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 0.00000 -0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 0.00000 -0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 -0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 -0.00000 -0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 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2.06294 A76 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A77 2.12373 -0.00000 -0.00000 -0.00000 -0.00000 2.12373 A78 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07881 A79 2.12401 -0.00000 -0.00000 -0.00000 -0.00000 2.12401 A80 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 0.00000 -0.00000 0.00000 0.00000 2.05299 A83 2.15110 0.00000 -0.00000 0.00000 -0.00000 2.15110 A84 3.14007 0.00000 0.00000 -0.00000 0.00000 3.14007 A85 3.14369 -0.00000 -0.00000 0.00000 -0.00000 3.14369 D1 -0.00060 0.00000 -0.00000 0.00000 0.00000 -0.00060 D2 3.11414 0.00000 -0.00000 0.00000 0.00000 3.11414 D3 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11223 -0.00000 0.00000 0.00000 0.00000 -3.11223 D5 1.22001 -0.00000 -0.00000 -0.00000 -0.00000 1.22001 D6 -0.89178 0.00000 -0.00000 -0.00000 -0.00000 -0.89178 D7 -2.98790 -0.00000 -0.00000 -0.00000 -0.00000 -2.98790 D8 0.00235 -0.00000 -0.00001 0.00000 -0.00001 0.00234 D9 3.11247 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0.00000 0.00000 -0.00031 D118 -3.14104 -0.00000 -0.00000 0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 -0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 0.00000 -0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.597580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972949 7.928201 6.664834 2 9 0 -2.016156 10.804520 2.820278 3 9 0 2.344724 9.414227 -0.075985 4 8 0 1.087823 8.427461 4.442847 5 7 0 1.127873 11.183913 5.098870 6 7 0 2.113248 10.903737 5.981220 7 7 0 2.743712 12.571474 4.596194 8 7 0 -0.486055 7.382801 6.488526 9 7 0 3.760040 4.253331 12.002159 10 6 0 3.054941 11.759011 5.639446 11 6 0 1.526712 12.177240 4.283540 12 6 0 -0.105704 10.428687 5.104398 13 6 0 -0.056824 9.192872 4.166628 14 6 0 -1.345887 8.330524 4.365782 15 6 0 -1.351023 7.105472 3.440794 16 6 0 -1.469453 7.876119 5.796970 17 6 0 -2.189800 7.236958 8.030570 18 6 0 -0.870085 7.019975 7.764925 19 6 0 2.981401 4.724917 11.288184 20 6 0 0.124257 6.439272 8.684713 21 6 0 -0.111596 6.383519 10.062085 22 6 0 0.818869 5.820916 10.917631 23 6 0 2.013441 5.307997 10.404203 24 6 0 2.264008 5.367354 9.031251 25 6 0 1.324898 5.929138 8.183009 26 6 0 0.055932 9.654895 2.717219 27 6 0 1.166440 9.314374 1.949497 28 6 0 1.262908 9.758379 0.642229 29 6 0 0.289379 10.541637 0.048763 30 6 0 -0.823597 10.889379 0.803624 31 6 0 -0.916901 10.443664 2.108423 32 1 0 3.998585 11.804275 6.164296 33 1 0 0.904302 12.576080 3.495515 34 1 0 0.953506 8.014713 5.316064 35 1 0 -2.208347 8.957935 4.130501 36 1 0 -2.739665 7.013057 8.931713 37 1 0 -1.023524 6.799259 10.475483 38 1 0 0.630521 5.783500 11.984228 39 1 0 3.191744 4.971215 8.635018 40 1 0 1.514479 5.971094 7.117721 41 1 0 1.950163 8.707146 2.381127 42 1 0 0.405455 10.868384 -0.977349 43 1 0 -1.620075 11.499995 0.395498 44 1 0 -0.926490 11.086837 4.818674 45 1 0 -0.258417 10.105040 6.133490 46 1 0 -0.459446 6.501161 3.614691 47 1 0 -2.233434 6.489527 3.626986 48 1 0 -1.363293 7.411826 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895843 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655787 4.232946 4.793052 0.000000 5 N 5.465221 3.901390 5.602824 2.833725 0.000000 6 N 5.932161 5.201286 6.241950 3.090312 1.352036 7 N 7.649802 5.378880 5.653021 4.465236 2.188366 8 N 2.552095 5.244561 7.431877 2.784458 4.357104 9 N 9.344776 12.672390 13.210584 9.039209 10.129988 10 C 7.215399 5.880033 6.218405 4.049769 2.082438 11 C 6.631126 4.071536 5.225786 3.778736 1.345561 12 C 4.111992 3.001380 5.819802 2.422203 1.446413 13 C 4.042797 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993076 5.875740 2.436859 3.846913 15 C 3.701616 3.809252 5.599699 2.949532 5.052507 16 C 1.736779 4.211308 7.169750 2.945724 4.263208 17 C 1.719411 6.317025 9.540369 5.003186 5.931296 18 C 2.541085 6.331335 8.806095 4.104951 5.332735 19 C 8.190890 11.560389 12.310131 8.009564 9.135743 20 C 3.986165 7.617635 9.514760 4.782759 6.031346 21 C 4.702627 8.695768 10.862742 6.098537 7.015239 22 C 6.074933 9.921734 11.666178 6.984930 7.919293 23 C 6.761097 10.196339 11.260782 6.791582 7.966001 24 C 6.291549 9.298322 9.966215 5.639248 7.112439 25 C 4.977208 7.980657 9.022021 4.504069 6.096178 26 C 5.266807 2.371879 3.619181 2.355671 3.026420 27 C 6.425762 3.620458 2.345400 2.647563 3.662678 28 C 7.587081 4.073153 1.343353 4.030719 4.681029 29 C 7.825933 3.614677 2.347564 4.941177 5.159377 30 C 6.909564 2.344417 3.603893 4.791504 4.726957 31 C 5.596049 1.358424 4.058273 3.678795 3.697546 32 H 7.992295 6.954070 6.883945 4.778996 3.124255 33 H 6.832308 3.481874 4.982745 4.259362 2.135149 34 H 4.152554 4.778166 5.741805 0.975147 3.181415 35 H 2.840389 2.272334 6.215560 3.353163 4.125904 36 H 2.455738 7.228298 10.618627 6.066310 6.858904 37 H 4.426716 8.696529 11.380538 6.595569 7.263723 38 H 6.773528 10.779310 12.710995 8.004504 8.764700 39 H 7.115394 9.744787 9.815262 5.826355 7.440532 40 H 4.916541 7.368542 8.018346 3.656600 5.603454 41 H 6.572209 4.508162 2.587091 2.252230 3.767846 42 H 8.857835 4.504470 2.586076 5.983498 6.127143 43 H 7.341155 2.553453 4.504704 5.757969 5.456449 44 H 4.192050 2.293614 6.120143 3.357229 2.075655 45 H 3.519891 3.815272 6.768393 2.735857 2.038678 46 H 4.202084 4.644711 5.474524 2.605862 5.162416 47 H 3.441683 4.395129 6.574603 3.930899 5.958363 48 H 4.593700 3.481201 4.884390 3.352518 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405760 6.398019 0.000000 9 N 9.120939 11.183593 7.630403 0.000000 10 C 1.317228 1.358431 5.693048 9.864913 0.000000 11 C 2.201806 1.316914 5.647994 11.285086 2.085397 12 C 2.432743 3.601248 3.367179 10.032851 3.470694 13 C 3.305906 4.409363 2.975198 10.018136 4.293873 14 C 4.603985 5.896064 2.478615 10.050286 5.722240 15 C 5.734261 6.926687 3.180213 10.370855 6.775103 16 C 4.694269 6.421758 1.299494 8.886875 5.964210 17 C 6.013429 8.036887 2.302590 7.750880 7.326237 18 C 5.212052 7.342992 1.381418 6.859047 6.510142 19 C 8.191177 10.315410 6.490325 1.156906 9.021759 20 C 5.585375 7.821857 2.466975 5.385415 6.794276 21 C 6.483500 8.736106 3.729492 4.826090 7.647393 22 C 7.202683 9.446461 4.874350 3.504855 8.253498 23 C 7.133375 9.328685 5.087712 2.591600 8.087225 24 C 6.322733 8.473441 4.253273 3.507912 7.278956 25 C 5.496908 7.681074 2.874710 4.829508 6.591675 26 C 4.055349 4.388752 4.436093 11.362544 4.686232 27 C 4.435911 4.483469 5.202355 11.549759 4.812318 28 C 5.526278 5.073473 6.548391 12.868147 5.673278 29 C 6.217045 5.551857 7.214575 13.945320 6.355003 30 C 5.952543 5.471629 6.687910 13.800509 6.259751 31 C 4.938828 4.910873 5.360952 12.572987 5.474832 32 H 2.097375 2.149941 6.306072 9.547476 1.080732 33 H 3.230636 2.143583 6.153158 12.238724 3.144724 34 H 3.183377 4.948447 1.961202 8.168750 4.305854 35 H 5.087975 6.147961 3.317773 10.941569 6.150215 36 H 6.884298 8.930854 3.344343 7.699993 8.181721 37 H 6.847224 9.059613 4.065123 5.629829 8.038674 38 H 8.028163 10.253059 5.831573 3.483623 9.046591 39 H 6.587914 8.618397 4.893810 3.489406 7.420670 40 H 5.097168 7.171759 2.528030 5.643668 6.169141 41 H 4.220459 4.524298 4.955781 10.755295 4.599028 42 H 7.165157 6.279517 8.287542 14.949240 7.182963 43 H 6.744888 6.151142 7.440583 14.702869 7.030067 44 H 3.259608 3.965354 4.086841 10.966440 4.120349 45 H 2.507170 4.178440 2.754714 9.210416 3.736047 46 H 5.621556 6.933418 3.006148 9.654347 6.640447 47 H 6.627316 7.918424 3.469825 10.538777 7.732036 48 H 6.095214 6.952798 4.188051 11.338046 6.996791 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380489 1.552108 0.000000 14 C 4.801647 2.546742 1.563646 0.000000 15 C 5.891894 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975746 2.527325 1.506669 2.481832 17 C 7.229044 4.805525 4.827550 3.916472 4.667642 18 C 6.667987 4.391127 4.281426 3.673976 4.351634 19 C 10.330454 8.961161 8.939239 8.924432 9.274615 20 C 7.366239 5.365349 5.294166 4.938758 5.488075 21 C 8.345229 6.398600 6.530841 6.145094 6.774873 22 C 9.214937 7.475297 7.596905 7.342413 7.890603 23 C 9.213355 7.668126 7.634500 7.542101 7.939748 24 C 8.334202 6.830286 6.609494 6.601388 6.880605 25 C 7.367860 5.636524 5.356532 5.241276 5.570720 26 C 3.313424 2.514659 1.525440 2.537088 3.000440 27 C 3.711274 3.579588 2.535115 3.621903 3.666175 28 C 4.379455 4.715228 3.805638 4.765441 4.658596 29 C 4.705266 5.072307 4.346934 5.118571 5.099414 30 C 4.392306 4.384549 3.843940 4.416956 4.642284 31 C 3.702386 3.103890 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220771 6.623065 7.623288 33 H 1.080487 2.867040 3.580538 4.883181 5.917520 34 H 4.326812 2.644617 1.931328 2.507984 3.107123 35 H 4.933357 2.744575 2.164613 1.092171 2.154604 36 H 8.153298 5.766507 5.886872 4.952379 5.664544 37 H 8.588745 6.547037 6.816564 6.306912 7.048963 38 H 10.049062 8.333777 8.556350 8.272499 8.869295 39 H 8.581054 7.288514 6.952847 7.078236 7.223002 40 H 6.822681 5.152532 4.643037 4.617550 4.797677 41 H 3.979955 3.821845 2.729825 3.865831 3.819173 42 H 5.535998 6.119009 5.429691 6.169034 6.063390 43 H 5.047554 5.061103 4.689136 5.087620 5.353321 44 H 2.737434 1.090178 2.183709 2.824583 4.234389 45 H 3.301971 1.089541 2.177438 2.730621 4.176339 46 H 6.050625 4.215427 2.777058 2.167137 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885033 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718352 3.028918 2.501466 3.717648 1.398531 22 C 5.973395 4.403678 3.772249 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540146 4.932869 3.762616 2.453798 2.418188 25 C 4.158403 3.753230 2.486498 3.719713 1.397670 26 C 3.869846 6.254713 5.768851 10.311377 6.779078 27 C 4.880528 7.249790 6.575021 10.562589 7.396993 28 C 6.130257 8.536179 7.923466 11.900643 8.774654 29 C 6.575740 8.987574 8.560702 12.938539 9.562233 30 C 5.867740 8.211909 7.964557 12.743807 9.100190 31 C 4.528021 6.853836 6.612099 11.496471 7.769605 32 H 6.742757 7.914510 7.011097 8.798079 7.081397 33 H 5.746393 7.658095 7.228182 11.255256 8.074445 34 H 2.474107 4.225378 3.211215 7.113461 3.810179 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596904 2.931260 37 H 4.821511 2.743971 2.723855 4.582882 2.157279 38 H 6.860838 5.069335 4.645773 2.670527 3.401931 39 H 6.182212 5.870261 4.631731 2.672864 3.401049 40 H 3.778538 4.019625 2.684244 4.593211 2.146479 41 H 4.904320 7.156602 6.307584 9.811079 6.943514 42 H 7.639392 10.053119 9.636628 13.957828 10.632570 43 H 6.506232 8.763127 8.656877 13.628128 9.867356 44 H 3.400085 5.170473 5.022245 9.879281 6.135975 45 H 2.558894 3.943988 3.543069 8.124839 4.482525 46 H 2.770012 4.799533 4.202646 8.595171 5.103887 47 H 2.686101 4.466779 4.388921 9.434104 5.580487 48 H 3.436651 5.700040 5.408253 10.257269 6.537450 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042204 9.084505 9.045280 7.945163 6.735459 27 C 8.719942 9.630809 9.394175 8.181374 7.095182 28 C 10.100131 11.012932 10.754781 9.521502 8.457558 29 C 10.849763 11.861613 11.730239 10.552605 9.408156 30 C 10.321281 11.431542 11.461750 10.378821 9.147423 31 C 8.966273 10.098754 10.187342 9.154926 7.893491 32 H 7.840341 8.276797 8.007448 7.256869 6.763212 33 H 9.082935 10.036301 10.088864 9.190153 8.144405 34 H 5.130297 6.017343 5.859942 4.746424 3.564678 35 H 6.797623 8.066601 8.396718 7.543977 6.170920 36 H 2.929302 4.245967 5.259988 5.268301 4.272717 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285361 9.081963 8.713665 7.448279 6.462980 42 H 11.926880 12.928201 12.768838 11.570982 10.447664 43 H 11.040686 12.203101 12.317364 11.281473 10.017617 44 H 7.090742 8.244603 8.557821 7.787013 6.556627 45 H 5.413422 6.511702 6.812631 6.099616 4.913814 46 H 6.457843 7.445116 7.323679 6.167808 4.937674 47 H 6.776720 7.932030 8.084716 7.119856 5.808021 48 H 7.837834 8.941697 8.944276 7.835634 6.553118 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660980 5.655545 6.493293 7.263072 7.268238 33 H 3.139873 3.619063 4.026075 4.049344 3.616196 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758637 4.033982 4.985816 5.040569 4.088535 36 H 7.308530 8.324966 9.605880 10.026603 9.206683 37 H 8.337299 9.155009 10.520316 11.155519 10.503043 38 H 10.059588 10.651296 12.034970 12.853465 12.377009 39 H 8.172547 8.225635 9.514306 10.638472 10.605582 40 H 5.921331 6.165159 7.505918 8.506521 8.338102 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726120 3.969151 4.899078 4.952538 4.021220 45 H 3.460110 4.490119 5.708639 6.124917 5.416834 46 H 3.319203 3.651102 4.734079 5.440775 5.224095 47 H 4.011039 4.727883 5.640796 5.965557 5.414584 48 H 2.674016 3.196304 3.933209 4.245557 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516393 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934854 4.911506 0.000000 35 H 2.822060 7.124885 4.814848 3.506072 0.000000 36 H 7.851676 8.718852 8.589410 5.264573 5.207349 37 H 9.126925 8.298078 9.263268 5.657347 6.806062 38 H 11.029196 9.025807 10.875308 7.038965 8.934049 39 H 9.456485 7.310688 9.459432 5.028722 8.083662 40 H 7.142027 6.411380 7.557680 2.781552 5.630642 41 H 3.363022 5.301001 4.159849 3.175948 4.518452 42 H 3.383933 8.049197 4.813688 6.931872 6.047471 43 H 2.131760 8.058596 4.140114 6.556103 4.556137 44 H 2.785539 5.155752 2.705623 3.635894 2.578559 45 H 4.092607 4.583713 3.796955 2.550766 3.021596 46 H 4.245167 7.382246 6.227251 2.679915 3.059485 47 H 4.435594 8.574530 6.849000 3.916091 2.519364 48 H 3.077753 7.890652 5.746824 3.777898 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318205 0.000000 38 H 4.710393 2.458443 0.000000 39 H 6.280029 4.949500 4.293819 0.000000 40 H 4.740674 4.289742 4.949693 2.472887 0.000000 41 H 8.232533 8.831843 10.124658 7.389848 5.487360 42 H 11.088049 12.237938 13.925127 11.616264 9.525939 43 H 9.708401 11.138173 13.116484 11.561499 9.251078 44 H 6.066331 7.098748 9.049575 8.302118 6.116761 45 H 4.852524 5.510579 7.327826 6.672137 4.604495 46 H 5.807939 6.890393 8.470667 6.393403 4.055683 47 H 5.354482 6.961446 8.862516 7.537786 5.147898 48 H 6.693420 8.112301 9.930213 8.103191 5.716267 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458666 5.951108 4.496248 0.000000 45 H 4.572982 7.182441 6.060080 1.771719 0.000000 46 H 3.492029 6.395899 6.057938 4.764046 4.401444 47 H 4.896171 6.880264 5.993623 4.925798 4.822364 48 H 3.557667 5.141864 4.557522 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209205190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= -0.000012 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000022 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2755. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2755. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000046 -0.000000657 -0.000000575 2 9 0.000000022 -0.000000056 -0.000000116 3 9 0.000000706 0.000000844 0.000000403 4 8 0.000000099 0.000000175 0.000000115 5 7 -0.000000209 0.000000198 0.000000237 6 7 -0.000000537 0.000000287 0.000000686 7 7 -0.000000535 0.000000447 0.000000551 8 7 0.000000145 -0.000000192 -0.000000325 9 7 -0.000000429 -0.000000117 0.000000032 10 6 -0.000000482 0.000000296 0.000000836 11 6 -0.000000370 0.000000265 0.000000565 12 6 -0.000000252 -0.000000020 0.000000129 13 6 0.000000205 0.000000021 0.000000012 14 6 0.000000187 -0.000000155 -0.000000235 15 6 0.000000493 -0.000000047 -0.000000415 16 6 -0.000000186 -0.000000180 -0.000000471 17 6 -0.000000246 -0.000000590 -0.000000576 18 6 -0.000000267 -0.000000468 -0.000000043 19 6 -0.000000129 -0.000000332 0.000000227 20 6 -0.000000150 -0.000000347 -0.000000323 21 6 -0.000000409 -0.000000526 -0.000000237 22 6 -0.000000483 -0.000000444 -0.000000148 23 6 -0.000000383 -0.000000191 -0.000000159 24 6 -0.000000091 -0.000000076 -0.000000107 25 6 -0.000000010 -0.000000140 -0.000000088 26 6 0.000000260 0.000000230 0.000000078 27 6 0.000000380 0.000000484 0.000000234 28 6 0.000000556 0.000000617 0.000000251 29 6 0.000000538 0.000000525 0.000000194 30 6 0.000000352 0.000000305 0.000000044 31 6 0.000000320 0.000000104 -0.000000011 32 1 -0.000000556 0.000000479 0.000000910 33 1 -0.000000210 0.000000216 0.000000527 34 1 0.000000121 0.000000156 -0.000000014 35 1 0.000000149 -0.000000236 -0.000000333 36 1 -0.000000290 -0.000000792 -0.000000626 37 1 -0.000000523 -0.000000677 -0.000000373 38 1 -0.000000582 -0.000000599 -0.000000213 39 1 0.000000045 0.000000080 0.000000084 40 1 0.000000114 -0.000000000 -0.000000103 41 1 0.000000435 0.000000543 0.000000261 42 1 0.000000636 0.000000647 0.000000249 43 1 0.000000336 0.000000222 -0.000000003 44 1 -0.000000247 -0.000000121 0.000000062 45 1 -0.000000347 -0.000000125 0.000000072 46 1 0.000000586 0.000000069 -0.000000319 47 1 0.000000574 -0.000000190 -0.000000589 48 1 0.000000619 0.000000063 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000910 RMS 0.000000372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000060 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 DE= -3.55D-11 DEPred=-5.60D-11 R= 6.34D-01 Trust test= 6.34D-01 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-6.01940237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 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 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.526533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972957 7.928182 6.664830 2 9 0 -2.016162 10.804520 2.820268 3 9 0 2.344724 9.414220 -0.075982 4 8 0 1.087815 8.427466 4.442850 5 7 0 1.127873 11.183907 5.098881 6 7 0 2.113221 10.903736 5.981262 7 7 0 2.743744 12.571436 4.596218 8 7 0 -0.486057 7.382811 6.488525 9 7 0 3.760062 4.253354 12.002146 10 6 0 3.054935 11.758990 5.639495 11 6 0 1.526746 12.177213 4.283542 12 6 0 -0.105714 10.428697 5.104392 13 6 0 -0.056832 9.192877 4.166628 14 6 0 -1.345896 8.330531 4.365782 15 6 0 -1.351037 7.105481 3.440791 16 6 0 -1.469459 7.876122 5.796969 17 6 0 -2.189805 7.236942 8.030565 18 6 0 -0.870087 7.019973 7.764922 19 6 0 2.981418 4.724935 11.288174 20 6 0 0.124260 6.439275 8.684708 21 6 0 -0.111590 6.383522 10.062081 22 6 0 0.818880 5.820924 10.917625 23 6 0 2.013453 5.308011 10.404194 24 6 0 2.264017 5.367367 9.031242 25 6 0 1.324902 5.929147 8.183002 26 6 0 0.055927 9.654895 2.717217 27 6 0 1.166436 9.314372 1.949498 28 6 0 1.262907 9.758373 0.642229 29 6 0 0.289379 10.541630 0.048759 30 6 0 -0.823599 10.889374 0.803617 31 6 0 -0.916905 10.443662 2.108417 32 1 0 3.998566 11.804252 6.164369 33 1 0 0.904362 12.576046 3.495493 34 1 0 0.953498 8.014725 5.316071 35 1 0 -2.208355 8.957944 4.130505 36 1 0 -2.739669 7.013030 8.931705 37 1 0 -1.023519 6.799260 10.475481 38 1 0 0.630535 5.783509 11.984222 39 1 0 3.191754 4.971232 8.635007 40 1 0 1.514480 5.971104 7.117713 41 1 0 1.950158 8.707145 2.381132 42 1 0 0.405457 10.868374 -0.977353 43 1 0 -1.620076 11.499989 0.395488 44 1 0 -0.926486 11.086855 4.818650 45 1 0 -0.258448 10.105057 6.133483 46 1 0 -0.459458 6.501171 3.614682 47 1 0 -2.233446 6.489535 3.626987 48 1 0 -1.363312 7.411837 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895858 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655787 4.232946 4.793052 0.000000 5 N 5.465231 3.901406 5.602832 2.833716 0.000000 6 N 5.932149 5.201301 6.241991 3.090320 1.352036 7 N 7.649813 5.378913 5.653025 4.465211 2.188366 8 N 2.552095 5.244562 7.431871 2.784451 4.357088 9 N 9.344777 12.672388 13.210560 9.039197 10.129958 10 C 7.215392 5.880057 6.218442 4.049762 2.082438 11 C 6.631148 4.071567 5.225770 3.778709 1.345561 12 C 4.112010 3.001380 5.819801 2.422204 1.446413 13 C 4.042803 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993074 5.875740 2.436859 3.846911 15 C 3.701606 3.809242 5.599698 2.949536 5.052506 16 C 1.736779 4.211312 7.169748 2.945720 4.263204 17 C 1.719412 6.317038 9.540367 5.003183 5.931298 18 C 2.541085 6.331341 8.806088 4.104945 5.332725 19 C 8.190891 11.560389 12.310110 8.009552 9.135715 20 C 3.986165 7.617639 9.514749 4.782751 6.031329 21 C 4.702629 8.695774 10.862731 6.098528 7.015221 22 C 6.074935 9.921738 11.666163 6.984919 7.919270 23 C 6.761097 10.196340 11.260763 6.791571 7.965975 24 C 6.291548 9.298320 9.966196 5.639238 7.112413 25 C 4.977207 7.980657 9.022005 4.504059 6.096156 26 C 5.266814 2.371879 3.619181 2.355671 3.026429 27 C 6.425765 3.620458 2.345400 2.647563 3.662685 28 C 7.587085 4.073153 1.343353 4.030718 4.681039 29 C 7.825940 3.614677 2.347564 4.941176 5.159392 30 C 6.909574 2.344417 3.603893 4.791504 4.726975 31 C 5.596060 1.358424 4.058272 3.678794 3.697562 32 H 7.992279 6.954095 6.883998 4.778994 3.124255 33 H 6.832345 3.481909 4.982692 4.259325 2.135149 34 H 4.152553 4.778166 5.741805 0.975147 3.181398 35 H 2.840392 2.272334 6.215565 3.353163 4.125904 36 H 2.455739 7.228314 10.618625 6.066307 6.858910 37 H 4.426719 8.696536 11.380529 6.595561 7.263708 38 H 6.773531 10.779314 12.710981 8.004493 8.764677 39 H 7.115393 9.744784 9.815239 5.826344 7.440505 40 H 4.916539 7.368540 8.018329 3.656590 5.603434 41 H 6.572208 4.508161 2.587091 2.252230 3.767846 42 H 8.857842 4.504470 2.586076 5.983498 6.127159 43 H 7.341167 2.553453 4.504704 5.757969 5.456468 44 H 4.192092 2.293608 6.120127 3.357228 2.075655 45 H 3.519897 3.815259 6.768398 2.735868 2.038678 46 H 4.202076 4.644700 5.474513 2.605865 5.162411 47 H 3.441667 4.395123 6.574603 3.930901 5.958362 48 H 4.593691 3.481186 4.884395 3.352528 5.268179 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405732 6.397990 0.000000 9 N 9.120894 11.183522 7.630402 0.000000 10 C 1.317228 1.358431 5.693016 9.864842 0.000000 11 C 2.201806 1.316914 5.647975 11.285038 2.085397 12 C 2.432742 3.601248 3.367181 10.032850 3.470694 13 C 3.305914 4.409358 2.975195 10.018129 4.293875 14 C 4.603982 5.896061 2.478615 10.050285 5.722236 15 C 5.734266 6.926681 3.180218 10.370861 6.775104 16 C 4.694252 6.421749 1.299494 8.886875 5.964193 17 C 6.013406 8.036882 2.302590 7.750881 7.326216 18 C 5.212022 7.342969 1.381418 6.859047 6.510109 19 C 8.191133 10.315345 6.490324 1.156906 9.021691 20 C 5.585338 7.821819 2.466975 5.385415 6.794229 21 C 6.483456 8.736068 3.729491 4.826091 7.647340 22 C 7.202636 9.446412 4.874348 3.504856 8.253438 23 C 7.133332 9.328626 5.087712 2.591600 8.087162 24 C 6.322697 8.473381 4.253272 3.507912 7.278898 25 C 5.496875 7.681024 2.874711 4.829508 6.591624 26 C 4.055374 4.388761 4.436089 11.362534 4.686254 27 C 4.435944 4.483469 5.202349 11.549742 4.812345 28 C 5.526316 5.073484 6.548386 12.868129 5.673314 29 C 6.217082 5.551883 7.214571 13.945304 6.355044 30 C 5.952573 5.471663 6.687908 13.800499 6.259790 31 C 4.938853 4.910900 5.360951 12.572980 5.474862 32 H 2.097375 2.149941 6.306034 9.547386 1.080732 33 H 3.230636 2.143582 6.153146 12.238683 3.144724 34 H 3.183366 4.948412 1.961195 8.168740 4.305829 35 H 5.087969 6.147967 3.317772 10.941567 6.150214 36 H 6.884276 8.930854 3.344343 7.699995 8.181701 37 H 6.847179 9.059582 4.065121 5.629830 8.038624 38 H 8.028114 10.253010 5.831572 3.483624 9.046528 39 H 6.587882 8.618331 4.893811 3.489406 7.420611 40 H 5.097144 7.171710 2.528031 5.643668 6.169097 41 H 4.220490 4.524283 4.955774 10.755274 4.599045 42 H 7.165196 6.279547 8.287538 14.949223 7.183008 43 H 6.744917 6.151184 7.440582 14.702861 7.030108 44 H 3.259604 3.965356 4.086858 10.966452 4.120348 45 H 2.507165 4.178441 2.754721 9.210432 3.736044 46 H 5.621562 6.933401 3.006156 9.654355 6.640444 47 H 6.627315 7.918419 3.469828 10.538782 7.732032 48 H 6.095229 6.952800 4.188056 11.338053 6.996803 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380480 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891886 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975752 2.527325 1.506669 2.481831 17 C 7.229053 4.805541 4.827553 3.916472 4.667638 18 C 6.667978 4.391136 4.281427 3.673976 4.351635 19 C 10.330411 8.961162 8.939233 8.924431 9.274620 20 C 7.366218 5.365355 5.294164 4.938758 5.488078 21 C 8.345209 6.398606 6.530838 6.145094 6.774875 22 C 9.214909 7.475300 7.596901 7.342413 7.890606 23 C 9.213317 7.668128 7.634494 7.542100 7.939753 24 C 8.334160 6.830287 6.609488 6.601388 6.880610 25 C 7.367826 5.636528 5.356527 5.241276 5.570725 26 C 3.313423 2.514658 1.525440 2.537088 3.000436 27 C 3.711259 3.579587 2.535116 3.621904 3.666173 28 C 4.379448 4.715226 3.805638 4.765442 4.658593 29 C 4.705273 5.072305 4.346934 5.118571 5.099408 30 C 4.392326 4.384547 3.843940 4.416956 4.642276 31 C 3.702405 3.103889 2.557425 3.121707 3.620379 32 H 3.128339 4.456548 5.220776 6.623060 7.623291 33 H 1.080486 2.867040 3.580523 4.883181 5.917507 34 H 4.326781 2.644616 1.931328 2.507986 3.107134 35 H 4.933365 2.744571 2.164613 1.092171 2.154604 36 H 8.153312 5.766526 5.886876 4.952380 5.664537 37 H 8.588733 6.547043 6.816562 6.306912 7.048964 38 H 10.049036 8.333780 8.556346 8.272498 8.869298 39 H 8.581005 7.288514 6.952841 7.078236 7.223007 40 H 6.822644 5.152536 4.643032 4.617550 4.797682 41 H 3.979927 3.821845 2.729825 3.865831 3.819175 42 H 5.536007 6.119007 5.429691 6.169034 6.063384 43 H 5.047582 5.061101 4.689136 5.087620 5.353312 44 H 2.737439 1.090178 2.183709 2.824591 4.234392 45 H 3.301974 1.089541 2.177439 2.730614 4.176337 46 H 6.050606 4.215428 2.777055 2.167137 1.091028 47 H 6.849803 4.714549 3.512396 2.173208 1.092111 48 H 5.885030 4.246415 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718352 3.028921 2.501466 3.717648 1.398531 22 C 5.973395 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198294 4.267479 1.434696 2.793822 24 C 5.540145 4.932868 3.762616 2.453798 2.418188 25 C 4.158403 3.753229 2.486497 3.719713 1.397670 26 C 3.869847 6.254717 5.768851 10.311368 6.779074 27 C 4.880527 7.249790 6.575017 10.562573 7.396984 28 C 6.130256 8.536179 7.923462 11.900627 8.774645 29 C 6.575741 8.987578 8.560700 12.938526 9.562228 30 C 5.867742 8.211916 7.964558 12.743798 9.100188 31 C 4.528024 6.853844 6.612101 11.496465 7.769604 32 H 6.742736 7.914477 7.011053 8.797993 7.081337 33 H 5.746399 7.658119 7.228183 11.255220 8.074433 34 H 2.474105 4.225373 3.211209 7.113451 3.810170 35 H 2.119766 4.262940 4.330782 9.802261 5.703118 36 H 3.490692 1.079139 2.203808 6.596905 2.931261 37 H 4.821511 2.743975 2.723855 4.582883 2.157279 38 H 6.860838 5.069338 4.645773 2.670527 3.401931 39 H 6.182211 5.870260 4.631731 2.672864 3.401049 40 H 3.778538 4.019623 2.684244 4.593211 2.146479 41 H 4.904317 7.156598 6.307577 9.811060 6.943502 42 H 7.639393 10.053123 9.636626 13.957814 10.632564 43 H 6.506236 8.763137 8.656880 13.628122 9.867356 44 H 3.400108 5.170513 5.022272 9.879295 6.135998 45 H 2.558895 3.944001 3.543082 8.124856 4.482541 46 H 2.770012 4.799529 4.202649 8.595180 5.103893 47 H 2.686098 4.466768 4.388919 9.434108 5.580488 48 H 3.436650 5.700036 5.408254 10.257276 6.537454 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042200 9.084499 9.045272 7.945154 6.735451 27 C 8.719934 9.630798 9.394161 8.181359 7.095169 28 C 10.100123 11.012921 10.754767 9.521486 8.457545 29 C 10.849759 11.861605 11.730228 10.552592 9.408146 30 C 10.321280 11.431539 11.461744 10.378813 9.147417 31 C 8.966273 10.098753 10.187337 9.154919 7.893487 32 H 7.840272 8.276718 8.007368 7.256797 6.763151 33 H 9.082929 10.036285 10.088834 9.190116 8.144376 34 H 5.130288 6.017333 5.859932 4.746415 3.564670 35 H 6.797622 8.066600 8.396717 7.543976 6.170919 36 H 2.929306 4.245970 5.259989 5.268300 4.272716 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285350 9.081948 8.713648 7.448261 6.462965 42 H 11.926875 12.928193 12.768826 11.570968 10.447653 43 H 11.040688 12.203100 12.317359 11.281466 10.017612 44 H 7.090766 8.244624 8.557838 7.787026 6.556642 45 H 5.413435 6.511716 6.812647 6.099634 4.913832 46 H 6.457849 7.445123 7.323687 6.167815 4.937681 47 H 6.776721 7.932032 8.084719 7.119860 5.808024 48 H 7.837837 8.941701 8.944281 7.835640 6.553124 26 27 28 29 30 26 C 0.000000 27 C 1.392328 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.661007 5.655581 6.493341 7.263124 7.268283 33 H 3.139853 3.619019 4.026034 4.049324 3.616201 34 H 3.201536 3.615002 4.998084 5.879700 5.637723 35 H 2.758641 4.033987 4.985822 5.040574 4.088540 36 H 7.308534 8.324966 9.605880 10.026609 9.206693 37 H 8.337297 9.155003 10.520311 11.155517 10.503046 38 H 10.059582 10.651285 12.034960 12.853458 12.377007 39 H 8.172536 8.225618 9.514287 10.638456 10.605570 40 H 5.921323 6.165146 7.505904 8.506509 8.338094 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726109 3.969138 4.899062 4.952521 4.021204 45 H 3.460109 4.490124 5.708641 6.124915 5.416828 46 H 3.319193 3.651092 4.734067 5.440761 5.224081 47 H 4.011037 4.727883 5.640796 5.965555 5.414580 48 H 2.674014 3.196308 3.933210 4.245552 3.861634 31 32 33 34 35 31 C 0.000000 32 H 6.516427 0.000000 33 H 3.128587 4.158445 0.000000 34 H 4.437025 4.934832 4.911473 0.000000 35 H 2.822064 7.124882 4.814863 3.506072 0.000000 36 H 7.851686 8.718817 8.589442 5.264569 5.207351 37 H 9.126927 8.298010 9.263272 5.657337 6.806061 38 H 11.029195 9.025723 10.875296 7.038954 8.934047 39 H 9.456476 7.310619 9.459384 5.028714 8.083661 40 H 7.142021 6.411331 7.557644 2.781547 5.630642 41 H 3.363022 5.301031 4.159794 3.175948 4.518456 42 H 3.383933 8.049254 4.813668 6.931872 6.047477 43 H 2.131760 8.058642 4.140135 6.556103 4.556141 44 H 2.785526 5.155750 2.705631 3.635897 2.578564 45 H 4.092601 4.583709 3.796960 2.550777 3.021577 46 H 4.245154 7.382246 6.227224 2.679928 3.059485 47 H 4.435590 8.574526 6.848996 3.916098 2.519366 48 H 3.077743 7.890669 5.746810 3.777912 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318213 0.000000 38 H 4.710399 2.458443 0.000000 39 H 6.280027 4.949500 4.293819 0.000000 40 H 4.740671 4.289742 4.949693 2.472887 0.000000 41 H 8.232528 8.831833 10.124644 7.389828 5.487344 42 H 11.088054 12.237936 13.925120 11.616247 9.525927 43 H 9.708414 11.138178 13.116484 11.561489 9.251071 44 H 6.066375 7.098776 9.049597 8.302127 6.116773 45 H 4.852539 5.510587 7.327838 6.672156 4.604514 46 H 5.807934 6.890398 8.470674 6.393412 4.055691 47 H 5.354469 6.961445 8.862518 7.537791 5.147901 48 H 6.693414 8.112302 9.930217 8.103199 5.716273 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458655 5.951090 4.496233 0.000000 45 H 4.572991 7.182438 6.060071 1.771719 0.000000 46 H 3.492023 6.395884 6.057923 4.764048 4.401450 47 H 4.896172 6.880261 5.993619 4.925805 4.822358 48 H 3.557677 5.141859 4.557509 4.424706 4.739386 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308875 0.0724179 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5212741637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000015 -0.000003 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3128 1506. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3128 1506. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 -0.000000226 -0.000000508 -0.000000525 2 9 0.000000168 -0.000000098 -0.000000218 3 9 0.000000772 0.000000823 0.000000360 4 8 0.000000236 0.000000450 -0.000000048 5 7 -0.000000405 0.000000260 0.000000497 6 7 -0.000000263 0.000000045 0.000000295 7 7 -0.000000433 0.000000492 0.000000927 8 7 -0.000000085 -0.000000322 -0.000000044 9 7 -0.000000301 -0.000000242 0.000000202 10 6 -0.000000545 0.000000428 0.000000754 11 6 -0.000000202 0.000000212 0.000000463 12 6 -0.000000335 -0.000000046 0.000000136 13 6 0.000000089 0.000000034 -0.000000045 14 6 0.000000131 -0.000000256 -0.000000308 15 6 0.000000579 0.000000001 -0.000000398 16 6 0.000000206 -0.000000319 -0.000000190 17 6 -0.000000088 -0.000000647 -0.000000502 18 6 -0.000000013 -0.000000330 -0.000000605 19 6 -0.000000512 -0.000000040 -0.000000182 20 6 -0.000000245 -0.000000329 -0.000000111 21 6 -0.000000386 -0.000000467 -0.000000426 22 6 -0.000000434 -0.000000483 -0.000000183 23 6 -0.000000252 -0.000000287 0.000000003 24 6 -0.000000011 -0.000000111 0.000000008 25 6 -0.000000121 -0.000000101 -0.000000130 26 6 0.000000246 0.000000258 0.000000086 27 6 0.000000488 0.000000486 0.000000140 28 6 0.000000559 0.000000588 0.000000325 29 6 0.000000484 0.000000546 0.000000189 30 6 0.000000354 0.000000307 0.000000076 31 6 0.000000073 0.000000230 0.000000033 32 1 -0.000000596 0.000000436 0.000000838 33 1 -0.000000368 0.000000300 0.000000496 34 1 -0.000000006 -0.000000071 0.000000177 35 1 0.000000158 -0.000000258 -0.000000344 36 1 -0.000000336 -0.000000772 -0.000000605 37 1 -0.000000480 -0.000000728 -0.000000388 38 1 -0.000000604 -0.000000610 -0.000000230 39 1 0.000000010 0.000000100 0.000000082 40 1 0.000000113 0.000000004 -0.000000028 41 1 0.000000461 0.000000508 0.000000256 42 1 0.000000643 0.000000653 0.000000222 43 1 0.000000363 0.000000207 -0.000000003 44 1 -0.000000353 -0.000000151 0.000000162 45 1 -0.000000261 -0.000000122 0.000000068 46 1 0.000000549 0.000000056 -0.000000318 47 1 0.000000567 -0.000000188 -0.000000595 48 1 0.000000609 0.000000061 -0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000927 RMS 0.000000375 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 0.000000072 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= 2.55D-11 DEPred=-1.53D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-8.41025498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 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D103 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 -0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00027 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.646744D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972940 7.928221 6.664841 2 9 0 -2.016157 10.804514 2.820275 3 9 0 2.344732 9.414234 -0.075981 4 8 0 1.087828 8.427464 4.442848 5 7 0 1.127868 11.183921 5.098862 6 7 0 2.113251 10.903751 5.981203 7 7 0 2.743690 12.571500 4.596180 8 7 0 -0.486052 7.382797 6.488527 9 7 0 3.760025 4.253298 12.002158 10 6 0 3.054933 11.759036 5.639427 11 6 0 1.526692 12.177255 4.283533 12 6 0 -0.105705 10.428687 5.104399 13 6 0 -0.056821 9.192872 4.166629 14 6 0 -1.345882 8.330520 4.365783 15 6 0 -1.351012 7.105466 3.440799 16 6 0 -1.469448 7.876121 5.796973 17 6 0 -2.189794 7.236976 8.030578 18 6 0 -0.870081 7.019979 7.764929 19 6 0 2.981390 4.724892 11.288184 20 6 0 0.124258 6.439270 8.684716 21 6 0 -0.111591 6.383525 10.062090 22 6 0 0.818870 5.820915 10.917634 23 6 0 2.013434 5.307980 10.404204 24 6 0 2.263998 5.367328 9.031251 25 6 0 1.324891 5.929120 8.183010 26 6 0 0.055935 9.654895 2.717219 27 6 0 1.166445 9.314378 1.949499 28 6 0 1.262914 9.758382 0.642231 29 6 0 0.289383 10.541637 0.048764 30 6 0 -0.823595 10.889376 0.803623 31 6 0 -0.916900 10.443660 2.108422 32 1 0 3.998581 11.804307 6.164271 33 1 0 0.904272 12.576092 3.495514 34 1 0 0.953509 8.014711 5.316064 35 1 0 -2.208343 8.957927 4.130498 36 1 0 -2.739657 7.013083 8.931723 37 1 0 -1.023513 6.799278 10.475489 38 1 0 0.630525 5.783506 11.984232 39 1 0 3.191727 4.971177 8.635016 40 1 0 1.514467 5.971070 7.117721 41 1 0 1.950169 8.707152 2.381130 42 1 0 0.405459 10.868384 -0.977348 43 1 0 -1.620075 11.499989 0.395496 44 1 0 -0.926497 11.086831 4.818681 45 1 0 -0.258408 10.105040 6.133492 46 1 0 -0.459434 6.501156 3.614700 47 1 0 -2.233422 6.489519 3.626990 48 1 0 -1.363279 7.411817 2.393486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895834 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655785 4.232946 4.793051 0.000000 5 N 5.465209 3.901385 5.602816 2.833728 0.000000 6 N 5.932157 5.201281 6.241933 3.090312 1.352036 7 N 7.649789 5.378868 5.653015 4.465247 2.188366 8 N 2.552095 5.244563 7.431880 2.784462 4.357115 9 N 9.344776 12.672398 13.210592 9.039218 10.130019 10 C 7.215392 5.880024 6.218389 4.049775 2.082438 11 C 6.631109 4.071525 5.225785 3.778745 1.345561 12 C 4.111977 3.001383 5.819802 2.422202 1.446413 13 C 4.042791 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993077 5.875741 2.436859 3.846913 15 C 3.701625 3.809255 5.599703 2.949529 5.052507 16 C 1.736778 4.211307 7.169752 2.945724 4.263209 17 C 1.719411 6.317019 9.540371 5.003186 5.931291 18 C 2.541085 6.331334 8.806097 4.104953 5.332741 19 C 8.190890 11.560397 12.310139 8.009572 9.135771 20 C 3.986164 7.617638 9.514764 4.782764 6.031360 21 C 4.702627 8.695769 10.862743 6.098538 7.015247 22 C 6.074933 9.921737 11.666181 6.984933 7.919307 23 C 6.761096 10.196345 11.260788 6.791589 7.966025 24 C 6.291549 9.298330 9.966225 5.639259 7.112470 25 C 4.977207 7.980664 9.022030 4.504079 6.096206 26 C 5.266803 2.371879 3.619182 2.355671 3.026415 27 C 6.425760 3.620458 2.345400 2.647563 3.662673 28 C 7.587080 4.073153 1.343353 4.030718 4.681021 29 C 7.825930 3.614677 2.347564 4.941176 5.159368 30 C 6.909559 2.344417 3.603893 4.791504 4.726949 31 C 5.596043 1.358424 4.058273 3.678795 3.697539 32 H 7.992292 6.954061 6.883923 4.779000 3.124255 33 H 6.832285 3.481858 4.982754 4.259372 2.135149 34 H 4.152551 4.778166 5.741804 0.975147 3.181426 35 H 2.840387 2.272334 6.215559 3.353162 4.125904 36 H 2.455738 7.228291 10.618629 6.066310 6.858897 37 H 4.426716 8.696525 11.380535 6.595567 7.263722 38 H 6.773528 10.779311 12.710996 8.004505 8.764711 39 H 7.115393 9.744798 9.815275 5.826369 7.440571 40 H 4.916540 7.368550 8.018358 3.656615 5.603488 41 H 6.572208 4.508162 2.587091 2.252230 3.767842 42 H 8.857833 4.504470 2.586076 5.983498 6.127134 43 H 7.341149 2.553453 4.504704 5.757969 5.456441 44 H 4.192023 2.293619 6.120150 3.357229 2.075655 45 H 3.519880 3.815279 6.768390 2.735852 2.038678 46 H 4.202093 4.644716 5.474532 2.605861 5.162417 47 H 3.441698 4.395131 6.574607 3.930898 5.958364 48 H 4.593708 3.481206 4.884393 3.352514 5.268173 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405777 6.398035 0.000000 9 N 9.120980 11.183646 7.630403 0.000000 10 C 1.317228 1.358431 5.693068 9.864969 0.000000 11 C 2.201806 1.316914 5.648006 11.285125 2.085396 12 C 2.432743 3.601248 3.367183 10.032864 3.470694 13 C 3.305904 4.409365 2.975201 10.018144 4.293873 14 C 4.603988 5.896066 2.478615 10.050286 5.722243 15 C 5.734261 6.926689 3.180208 10.370845 6.775104 16 C 4.694275 6.421761 1.299494 8.886876 5.964216 17 C 6.013433 8.036884 2.302590 7.750879 7.326240 18 C 5.212066 7.343004 1.381418 6.859047 6.510158 19 C 8.191216 10.315459 6.490325 1.156906 9.021810 20 C 5.585398 7.821880 2.466975 5.385415 6.794304 21 C 6.483517 8.736123 3.729492 4.826090 7.647414 22 C 7.202707 9.446487 4.874349 3.504855 8.253529 23 C 7.133410 9.328727 5.087712 2.591600 8.087270 24 C 6.322776 8.473492 4.253273 3.507912 7.279010 25 C 5.496946 7.681117 2.874711 4.829508 6.591721 26 C 4.055340 4.388748 4.436096 11.362553 4.686224 27 C 4.435898 4.483466 5.202358 11.549768 4.812308 28 C 5.526262 5.073464 6.548394 12.868156 5.673263 29 C 6.217030 5.551843 7.214577 13.945329 6.354985 30 C 5.952530 5.471614 6.687912 13.800518 6.259736 31 C 4.938819 4.910861 5.360955 12.572996 5.474821 32 H 2.097375 2.149941 6.306094 9.547543 1.080732 33 H 3.230636 2.143583 6.153165 12.238759 3.144724 34 H 3.183389 4.948465 1.961204 8.168759 4.305870 35 H 5.087978 6.147959 3.317774 10.941571 6.150216 36 H 6.884300 8.930848 3.344343 7.699991 8.181722 37 H 6.847232 9.059616 4.065122 5.629829 8.038683 38 H 8.028184 10.253080 5.831573 3.483623 9.046617 39 H 6.587964 8.618460 4.893811 3.489406 7.420735 40 H 5.097211 7.171809 2.528030 5.643669 6.169194 41 H 4.220447 4.524302 4.955785 10.755304 4.599022 42 H 7.165141 6.279502 8.287545 14.949249 7.182944 43 H 6.744876 6.151124 7.440586 14.702878 7.030051 44 H 3.259608 3.965353 4.086838 10.966449 4.120348 45 H 2.507170 4.178439 2.754719 9.210425 3.736046 46 H 5.621556 6.933425 3.006141 9.654333 6.640452 47 H 6.627318 7.918426 3.469819 10.538763 7.732039 48 H 6.095210 6.952797 4.188046 11.338036 6.996788 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380491 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891895 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975743 2.527324 1.506669 2.481833 17 C 7.229037 4.805514 4.827546 3.916472 4.667647 18 C 6.667993 4.391125 4.281427 3.673975 4.351632 19 C 10.330489 8.961174 8.939246 8.924432 9.274605 20 C 7.366255 5.365352 5.294169 4.938757 5.488070 21 C 8.345238 6.398598 6.530841 6.145093 6.774869 22 C 9.214954 7.475299 7.596907 7.342413 7.890597 23 C 9.213385 7.668136 7.634506 7.542100 7.939739 24 C 8.334240 6.830301 6.609503 6.601388 6.880594 25 C 7.367892 5.636537 5.356540 5.241276 5.570710 26 C 3.313422 2.514659 1.525440 2.537089 3.000443 27 C 3.711274 3.579587 2.535115 3.621904 3.666178 28 C 4.379452 4.715227 3.805638 4.765443 4.658600 29 C 4.705257 5.072307 4.346934 5.118572 5.099419 30 C 4.392295 4.384550 3.843941 4.416957 4.642288 31 C 3.702377 3.103891 2.557425 3.121709 3.620390 32 H 3.128339 4.456548 5.220771 6.623068 7.623290 33 H 1.080487 2.867039 3.580540 4.883179 5.917520 34 H 4.326827 2.644620 1.931328 2.507980 3.107115 35 H 4.933353 2.744578 2.164613 1.092171 2.154603 36 H 8.153286 5.766495 5.886868 4.952379 5.664549 37 H 8.588743 6.547029 6.816560 6.306911 7.048962 38 H 10.049075 8.333777 8.556350 8.272498 8.869290 39 H 8.581102 7.288534 6.952860 7.078237 7.222988 40 H 6.822720 5.152550 4.643049 4.617550 4.797664 41 H 3.979960 3.821845 2.729824 3.865831 3.819175 42 H 5.535989 6.119009 5.429691 6.169035 6.063395 43 H 5.047540 5.061104 4.689136 5.087622 5.353326 44 H 2.737434 1.090178 2.183710 2.824580 4.234388 45 H 3.301970 1.089541 2.177438 2.730625 4.176341 46 H 6.050630 4.215427 2.777059 2.167138 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885032 4.246416 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718351 3.028918 2.501465 3.717648 1.398531 22 C 5.973395 4.403678 3.772249 2.452564 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932868 3.762616 2.453798 2.418188 25 C 4.158403 3.753229 2.486497 3.719713 1.397670 26 C 3.869846 6.254711 5.768852 10.311385 6.779081 27 C 4.880529 7.249790 6.575023 10.562597 7.396996 28 C 6.130258 8.536179 7.923468 11.900651 8.774657 29 C 6.575741 8.987573 8.560703 12.938547 9.562236 30 C 5.867740 8.211906 7.964557 12.743814 9.100193 31 C 4.528021 6.853832 6.612099 11.496478 7.769608 32 H 6.742766 7.914518 7.011118 8.798141 7.081430 33 H 5.746388 7.658081 7.228182 11.255287 8.074456 34 H 2.474106 4.225377 3.211217 7.113469 3.810183 35 H 2.119766 4.262938 4.330782 9.802265 5.703119 36 H 3.490691 1.079139 2.203808 6.596902 2.931260 37 H 4.821510 2.743971 2.723855 4.582882 2.157278 38 H 6.860838 5.069334 4.645773 2.670527 3.401931 39 H 6.182212 5.870261 4.631731 2.672864 3.401049 40 H 3.778538 4.019624 2.684244 4.593211 2.146479 41 H 4.904322 7.156603 6.307587 9.811087 6.943518 42 H 7.639393 10.053119 9.636629 13.957836 10.632573 43 H 6.506232 8.763124 8.656877 13.628136 9.867358 44 H 3.400075 5.170453 5.022235 9.879288 6.135971 45 H 2.558894 3.943979 3.543067 8.124847 4.482527 46 H 2.770013 4.799537 4.202643 8.595158 5.103880 47 H 2.686103 4.466787 4.388920 9.434091 5.580482 48 H 3.436651 5.700044 5.408251 10.257259 6.537445 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042204 9.084507 9.045286 7.945172 6.735467 27 C 8.719943 9.630812 9.394181 8.181383 7.095191 28 C 10.100131 11.012935 10.754788 9.521511 8.457567 29 C 10.849764 11.861615 11.730245 10.552614 9.408164 30 C 10.321281 11.431545 11.461757 10.378830 9.147430 31 C 8.966273 10.098757 10.187348 9.154934 7.893499 32 H 7.840369 8.276835 8.007502 7.256931 6.763264 33 H 9.082939 10.036313 10.088889 9.190186 8.144432 34 H 5.130299 6.017347 5.859949 4.746434 3.564687 35 H 6.797624 8.066603 8.396719 7.543978 6.170921 36 H 2.929301 4.245966 5.259986 5.268299 4.272716 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285363 9.081966 8.713672 7.448290 6.462990 42 H 11.926880 12.928204 12.768844 11.570991 10.447671 43 H 11.040687 12.203103 12.317370 11.281481 10.017624 44 H 7.090733 8.244599 8.557825 7.787022 6.556633 45 H 5.413419 6.511702 6.812637 6.099627 4.913823 46 H 6.457837 7.445108 7.323668 6.167793 4.937661 47 H 6.776718 7.932024 8.084705 7.119841 5.808008 48 H 7.837830 8.941691 8.944267 7.835623 6.553109 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660971 5.655532 6.493273 7.263051 7.268221 33 H 3.139874 3.619071 4.026081 4.049343 3.616187 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758637 4.033982 4.985816 5.040568 4.088535 36 H 7.308527 8.324965 9.605879 10.026602 9.206680 37 H 8.337296 9.155007 10.520314 11.155516 10.503040 38 H 10.059589 10.651297 12.034971 12.853466 12.377010 39 H 8.172559 8.225649 9.514319 10.638485 10.605593 40 H 5.921342 6.165172 7.505929 8.506531 8.338112 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726124 3.969156 4.899084 4.952545 4.021227 45 H 3.460110 4.490117 5.708637 6.124917 5.416838 46 H 3.319208 3.651108 4.734086 5.440782 5.224102 47 H 4.011041 4.727886 5.640800 5.965561 5.414587 48 H 2.674018 3.196305 3.933212 4.245561 3.861650 31 32 33 34 35 31 C 0.000000 32 H 6.516381 0.000000 33 H 3.128570 4.158445 0.000000 34 H 4.437025 4.934871 4.911519 0.000000 35 H 2.822060 7.124887 4.814841 3.506070 0.000000 36 H 7.851671 8.718857 8.589392 5.264573 5.207348 37 H 9.126921 8.298093 9.263260 5.657346 6.806063 38 H 11.029197 9.025840 10.875316 7.038967 8.934050 39 H 9.456496 7.310763 9.459475 5.028734 8.083664 40 H 7.142037 6.411438 7.557714 2.781567 5.630642 41 H 3.363022 5.300991 4.159862 3.175947 4.518451 42 H 3.383933 8.049174 4.813686 6.931871 6.047470 43 H 2.131760 8.058577 4.140101 6.556103 4.556137 44 H 2.785545 5.155752 2.705621 3.635895 2.578557 45 H 4.092611 4.583712 3.796953 2.550765 3.021605 46 H 4.245172 7.382250 6.227258 2.679906 3.059485 47 H 4.435597 8.574534 6.848998 3.916084 2.519363 48 H 3.077758 7.890648 5.746824 3.777889 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318205 0.000000 38 H 4.710393 2.458443 0.000000 39 H 6.280027 4.949500 4.293819 0.000000 40 H 4.740672 4.289742 4.949693 2.472887 0.000000 41 H 8.232534 8.831841 10.124659 7.389862 5.487374 42 H 11.088047 12.237935 13.925128 11.616276 9.525950 43 H 9.708397 11.138170 13.116485 11.561510 9.251087 44 H 6.066308 7.098732 9.049569 8.302133 6.116773 45 H 4.852513 5.510570 7.327824 6.672151 4.604509 46 H 5.807944 6.890391 8.470661 6.393386 4.055667 47 H 5.354492 6.961448 8.862513 7.537767 5.147880 48 H 6.693426 8.112300 9.930209 8.103178 5.716255 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458670 5.951115 4.496256 0.000000 45 H 4.572978 7.182441 6.060085 1.771719 0.000000 46 H 3.492034 6.395906 6.057944 4.764045 4.401443 47 H 4.896172 6.880268 5.993627 4.925795 4.822367 48 H 3.557666 5.141869 4.557528 4.424712 4.739392 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308885 0.0724175 0.0653930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5205409370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000025 0.000009 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2246 837. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 589. Iteration 1 A^-1*A deviation from orthogonality is 3.97D-15 for 1285 224. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000180 -0.000000667 -0.000000603 2 9 0.000000037 -0.000000072 -0.000000041 3 9 0.000000672 0.000000839 0.000000404 4 8 0.000000224 -0.000000027 0.000000290 5 7 -0.000000455 -0.000000173 0.000000261 6 7 -0.000000559 0.000000625 0.000000832 7 7 -0.000000205 0.000000158 0.000000804 8 7 -0.000000084 -0.000000067 -0.000000367 9 7 -0.000000425 -0.000000044 0.000000002 10 6 -0.000000281 0.000000390 0.000000471 11 6 -0.000000606 0.000000496 0.000000767 12 6 -0.000000034 -0.000000081 -0.000000034 13 6 -0.000000104 0.000000102 0.000000075 14 6 0.000000316 0.000000098 -0.000000291 15 6 0.000000374 -0.000000073 -0.000000352 16 6 0.000000186 -0.000000434 -0.000000349 17 6 -0.000000271 -0.000000607 -0.000000474 18 6 -0.000000088 -0.000000440 -0.000000325 19 6 -0.000000271 -0.000000352 0.000000159 20 6 -0.000000178 -0.000000379 -0.000000326 21 6 -0.000000379 -0.000000607 -0.000000184 22 6 -0.000000476 -0.000000437 -0.000000229 23 6 -0.000000244 -0.000000238 -0.000000064 24 6 -0.000000194 -0.000000031 -0.000000062 25 6 0.000000025 -0.000000121 -0.000000101 26 6 0.000000233 0.000000202 0.000000044 27 6 0.000000416 0.000000408 0.000000244 28 6 0.000000473 0.000000669 0.000000237 29 6 0.000000602 0.000000509 0.000000167 30 6 0.000000418 0.000000264 0.000000062 31 6 0.000000282 0.000000128 -0.000000032 32 1 -0.000000609 0.000000464 0.000000893 33 1 -0.000000276 0.000000336 0.000000408 34 1 0.000000199 0.000000218 -0.000000051 35 1 0.000000089 -0.000000179 -0.000000348 36 1 -0.000000309 -0.000000785 -0.000000623 37 1 -0.000000524 -0.000000668 -0.000000342 38 1 -0.000000588 -0.000000595 -0.000000213 39 1 0.000000065 0.000000097 0.000000076 40 1 0.000000134 -0.000000002 -0.000000077 41 1 0.000000422 0.000000570 0.000000276 42 1 0.000000630 0.000000644 0.000000276 43 1 0.000000306 0.000000239 0.000000008 44 1 -0.000000225 -0.000000065 -0.000000030 45 1 -0.000000393 -0.000000239 0.000000067 46 1 0.000000614 0.000000077 -0.000000316 47 1 0.000000594 -0.000000195 -0.000000595 48 1 0.000000645 0.000000047 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000893 RMS 0.000000381 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 0.000000073 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= 5.00D-12 DEPred=-2.65D-11 R=-1.89D-01 Trust test=-1.89D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.00836899D-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= 2.32132170D-03 Quartic linear search produced a step of -0.56073. Iteration 1 RMS(Cart)= 0.00002350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 -0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 0.00000 -0.00000 2.61647 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 -0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 0.00000 -0.00000 0.00000 1.96173 A9 2.00845 -0.00000 -0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 -0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 -0.00000 -0.00000 0.00000 -0.00000 1.92415 A19 1.91619 0.00000 0.00000 -0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 -0.00000 0.00000 -0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 0.00000 -0.00000 0.00000 -0.00000 1.86680 A24 1.91367 0.00000 -0.00000 0.00000 -0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 0.00000 -0.00000 1.91266 A26 1.92729 -0.00000 -0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 -0.00000 0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 -0.00000 0.00000 1.90286 A32 1.88928 0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 0.00000 -0.00000 0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 0.00000 -0.00000 0.00000 1.88901 A39 1.98293 0.00000 -0.00000 0.00000 -0.00000 1.98293 A40 2.13722 0.00000 -0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 -0.00000 0.00000 0.00000 1.92843 A43 2.11136 0.00000 0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 0.00000 -0.00000 0.00000 -0.00000 2.24314 A45 1.99026 -0.00000 -0.00000 0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 -0.00000 0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 -0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 -0.00000 0.00000 0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 -0.00000 -0.00000 0.00000 0.00000 2.10808 A52 2.09684 0.00000 -0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 0.00000 0.00000 -0.00000 0.00000 2.09074 A55 2.10104 -0.00000 0.00000 -0.00000 0.00000 2.10104 A56 2.09137 -0.00000 -0.00000 0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 -0.00000 0.00000 2.09373 A58 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0.00000 0.00000 2.09652 A77 2.12373 0.00000 0.00000 -0.00000 0.00000 2.12373 A78 2.07881 -0.00000 -0.00000 0.00000 -0.00000 2.07881 A79 2.12401 0.00000 0.00000 -0.00000 0.00000 2.12401 A80 2.08037 -0.00000 -0.00000 -0.00000 -0.00000 2.08037 A81 2.07909 -0.00000 -0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.15110 0.00000 0.00000 -0.00000 0.00000 2.15110 A84 3.14007 0.00000 0.00000 -0.00000 0.00000 3.14007 A85 3.14369 -0.00000 -0.00000 -0.00000 -0.00000 3.14369 D1 -0.00060 -0.00000 0.00000 0.00000 0.00000 -0.00060 D2 3.11414 -0.00000 -0.00000 0.00000 -0.00000 3.11414 D3 0.00716 0.00000 -0.00000 -0.00000 -0.00000 0.00716 D4 -3.11223 -0.00000 -0.00000 -0.00000 -0.00000 -3.11223 D5 1.22002 0.00000 -0.00001 -0.00000 -0.00001 1.22001 D6 -0.89177 -0.00000 -0.00001 -0.00000 -0.00001 -0.89178 D7 -2.98790 -0.00000 -0.00001 -0.00000 -0.00001 -2.98790 D8 0.00234 -0.00000 -0.00000 -0.00000 -0.00000 0.00233 D9 3.11247 -0.00000 -0.00000 -0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 0.00000 -0.00000 0.00000 -3.12467 D102 0.01280 -0.00000 -0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 D104 3.13660 -0.00000 -0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 -0.00000 0.00000 -0.00000 -0.01440 D106 3.12376 0.00000 -0.00000 0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 -0.00000 0.00000 -0.00000 -3.13786 D108 0.00031 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D118 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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 0.000024 0.000004 NO Predicted change in Energy=-2.663434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972953 7.928190 6.664830 2 9 0 -2.016159 10.804521 2.820275 3 9 0 2.344723 9.414229 -0.075985 4 8 0 1.087820 8.427462 4.442846 5 7 0 1.127874 11.183908 5.098875 6 7 0 2.113238 10.903732 5.981237 7 7 0 2.743727 12.571454 4.596203 8 7 0 -0.486055 7.382804 6.488525 9 7 0 3.760048 4.253346 12.002158 10 6 0 3.054940 11.758997 5.639465 11 6 0 1.526727 12.177226 4.283542 12 6 0 -0.105708 10.428688 5.104397 13 6 0 -0.056828 9.192873 4.166627 14 6 0 -1.345891 8.330525 4.365781 15 6 0 -1.351029 7.105475 3.440791 16 6 0 -1.469455 7.876118 5.796968 17 6 0 -2.189802 7.236949 8.030567 18 6 0 -0.870085 7.019973 7.764922 19 6 0 2.981408 4.724929 11.288183 20 6 0 0.124259 6.439274 8.684711 21 6 0 -0.111593 6.383522 10.062084 22 6 0 0.818873 5.820923 10.917630 23 6 0 2.013446 5.308006 10.404201 24 6 0 2.264012 5.367361 9.031249 25 6 0 1.324900 5.929142 8.183007 26 6 0 0.055929 9.654896 2.717217 27 6 0 1.166438 9.314375 1.949496 28 6 0 1.262907 9.758380 0.642229 29 6 0 0.289378 10.541639 0.048762 30 6 0 -0.823599 10.889380 0.803622 31 6 0 -0.916904 10.443665 2.108421 32 1 0 3.998580 11.804258 6.164324 33 1 0 0.904327 12.576065 3.495508 34 1 0 0.953502 8.014715 5.316065 35 1 0 -2.208350 8.957937 4.130502 36 1 0 -2.739666 7.013043 8.931708 37 1 0 -1.023522 6.799262 10.475481 38 1 0 0.630526 5.783509 11.984226 39 1 0 3.191749 4.971223 8.635016 40 1 0 1.514480 5.971097 7.117718 41 1 0 1.950160 8.707147 2.381127 42 1 0 0.405455 10.868385 -0.977349 43 1 0 -1.620076 11.499996 0.395496 44 1 0 -0.926489 11.086842 4.818668 45 1 0 -0.258428 10.105043 6.133488 46 1 0 -0.459451 6.501164 3.614684 47 1 0 -2.233439 6.489529 3.626985 48 1 0 -1.363302 7.411831 2.393479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895849 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655787 4.232946 4.793052 0.000000 5 N 5.465226 3.901397 5.602826 2.833721 0.000000 6 N 5.932157 5.201292 6.241966 3.090315 1.352036 7 N 7.649807 5.378893 5.653018 4.465224 2.188366 8 N 2.552095 5.244561 7.431876 2.784456 4.357096 9 N 9.344776 12.672388 13.210578 9.039206 10.129972 10 C 7.215397 5.880043 6.218417 4.049764 2.082438 11 C 6.631136 4.071549 5.225777 3.778724 1.345561 12 C 4.111999 3.001380 5.819802 2.422203 1.446413 13 C 4.042799 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701611 3.809249 5.599700 2.949533 5.052506 16 C 1.736779 4.211310 7.169750 2.945722 4.263206 17 C 1.719411 6.317029 9.540369 5.003185 5.931296 18 C 2.541085 6.331336 8.806093 4.104949 5.332729 19 C 8.190890 11.560388 12.310126 8.009561 9.135728 20 C 3.986165 7.617636 9.514757 4.782757 6.031336 21 C 4.702628 8.695768 10.862739 6.098533 7.015227 22 C 6.074934 9.921734 11.666174 6.984926 7.919279 23 C 6.761097 10.196339 11.260777 6.791579 7.965986 24 C 6.291549 9.298321 9.966211 5.639246 7.112425 25 C 4.977208 7.980657 9.022018 4.504066 6.096167 26 C 5.266810 2.371879 3.619182 2.355671 3.026423 27 C 6.425763 3.620458 2.345400 2.647563 3.662681 28 C 7.587083 4.073153 1.343353 4.030719 4.681032 29 C 7.825936 3.614677 2.347564 4.941177 5.159382 30 C 6.909568 2.344417 3.603893 4.791504 4.726964 31 C 5.596053 1.358424 4.058273 3.678795 3.697552 32 H 7.992289 6.954080 6.883962 4.778992 3.124255 33 H 6.832323 3.481888 4.982721 4.259346 2.135149 34 H 4.152554 4.778166 5.741805 0.975147 3.181408 35 H 2.840390 2.272335 6.215562 3.353163 4.125904 36 H 2.455738 7.228304 10.618627 6.066309 6.858905 37 H 4.426716 8.696528 11.380534 6.595566 7.263712 38 H 6.773529 10.779309 12.710991 8.004500 8.764686 39 H 7.115394 9.744787 9.815257 5.826353 7.440519 40 H 4.916541 7.368543 8.018343 3.656598 5.603444 41 H 6.572209 4.508162 2.587091 2.252230 3.767845 42 H 8.857838 4.504470 2.586076 5.983498 6.127149 43 H 7.341160 2.553453 4.504704 5.757969 5.456457 44 H 4.192066 2.293613 6.120138 3.357229 2.075655 45 H 3.519895 3.815267 6.768395 2.735861 2.038678 46 H 4.202081 4.644707 5.474520 2.605863 5.162413 47 H 3.441675 4.395128 6.574604 3.930900 5.958362 48 H 4.593695 3.481196 4.884394 3.352522 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405746 6.398005 0.000000 9 N 9.120916 11.183558 7.630403 0.000000 10 C 1.317228 1.358431 5.693032 9.864879 0.000000 11 C 2.201806 1.316914 5.647984 11.285062 2.085397 12 C 2.432742 3.601248 3.367178 10.032847 3.470694 13 C 3.305909 4.409360 2.975197 10.018134 4.293873 14 C 4.603984 5.896062 2.478615 10.050286 5.722238 15 C 5.734263 6.926683 3.180216 10.370861 6.775102 16 C 4.694262 6.421754 1.299494 8.886875 5.964202 17 C 6.013419 8.036884 2.302590 7.750880 7.326227 18 C 5.212038 7.342980 1.381418 6.859047 6.510126 19 C 8.191154 10.315378 6.490325 1.156906 9.021726 20 C 5.585356 7.821838 2.466975 5.385415 6.794253 21 C 6.483477 8.736086 3.729492 4.826090 7.647367 22 C 7.202659 9.446436 4.874349 3.504855 8.253468 23 C 7.133353 9.328656 5.087712 2.591600 8.087194 24 C 6.322715 8.473413 4.253273 3.507912 7.278928 25 C 5.496892 7.681051 2.874711 4.829508 6.591650 26 C 4.055359 4.388754 4.436091 11.362541 4.686239 27 C 4.435924 4.483466 5.202353 11.549754 4.812327 28 C 5.526292 5.073473 6.548390 12.868143 5.673290 29 C 6.217060 5.551865 7.214574 13.945316 6.355018 30 C 5.952555 5.471641 6.687909 13.800506 6.259766 31 C 4.938838 4.910883 5.360952 12.572985 5.474844 32 H 2.097375 2.149941 6.306054 9.547432 1.080732 33 H 3.230636 2.143583 6.153151 12.238704 3.144724 34 H 3.183373 4.948432 1.961199 8.168748 4.305842 35 H 5.087973 6.147964 3.317773 10.941568 6.150214 36 H 6.884288 8.930853 3.344343 7.699992 8.181712 37 H 6.847201 9.059596 4.065122 5.629829 8.038649 38 H 8.028138 10.253034 5.831572 3.483623 9.046560 39 H 6.587898 8.618366 4.893811 3.489406 7.420641 40 H 5.097156 7.171736 2.528031 5.643668 6.169120 41 H 4.220471 4.524288 4.955779 10.755290 4.599032 42 H 7.165173 6.279526 8.287541 14.949235 7.182979 43 H 6.744899 6.151158 7.440583 14.702866 7.030083 44 H 3.259607 3.965356 4.086845 10.966441 4.120349 45 H 2.507167 4.178441 2.754714 9.210418 3.736045 46 H 5.621558 6.933408 3.006153 9.654355 6.640444 47 H 6.627315 7.918421 3.469827 10.538782 7.732033 48 H 6.095220 6.952798 4.188054 11.338053 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380485 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891890 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975748 2.527325 1.506669 2.481832 17 C 7.229047 4.805530 4.827551 3.916472 4.667641 18 C 6.667982 4.391128 4.281426 3.673976 4.351636 19 C 10.330432 8.961159 8.939237 8.924432 9.274620 20 C 7.366227 5.365349 5.294165 4.938758 5.488078 21 C 8.345217 6.398598 6.530839 6.145094 6.774875 22 C 9.214921 7.475294 7.596903 7.342413 7.890606 23 C 9.213336 7.668124 7.634498 7.542101 7.939753 24 C 8.334182 6.830284 6.609493 6.601389 6.880610 25 C 7.367844 5.636524 5.356531 5.241277 5.570725 26 C 3.313423 2.514659 1.525440 2.537088 3.000439 27 C 3.711266 3.579587 2.535116 3.621904 3.666175 28 C 4.379450 4.715227 3.805638 4.765442 4.658596 29 C 4.705267 5.072306 4.346934 5.118572 5.099413 30 C 4.392314 4.384548 3.843940 4.416956 4.642282 31 C 3.702393 3.103890 2.557425 3.121708 3.620384 32 H 3.128339 4.456548 5.220772 6.623062 7.623288 33 H 1.080487 2.867040 3.580531 4.883181 5.917514 34 H 4.326799 2.644617 1.931328 2.507984 3.107126 35 H 4.933361 2.744574 2.164613 1.092171 2.154604 36 H 8.153303 5.766514 5.886873 4.952379 5.664542 37 H 8.588736 6.547035 6.816561 6.306911 7.048964 38 H 10.049046 8.333774 8.556347 8.272498 8.869298 39 H 8.581032 7.288513 6.952846 7.078238 7.223007 40 H 6.822665 5.152533 4.643037 4.617552 4.797682 41 H 3.979941 3.821845 2.729825 3.865831 3.819174 42 H 5.536000 6.119008 5.429691 6.169034 6.063389 43 H 5.047565 5.061102 4.689136 5.087621 5.353319 44 H 2.737437 1.090178 2.183709 2.824586 4.234391 45 H 3.301973 1.089541 2.177438 2.730618 4.176339 46 H 6.050616 4.215427 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173208 1.092111 48 H 5.885032 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718351 3.028919 2.501465 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932868 3.762616 2.453798 2.418188 25 C 4.158403 3.753229 2.486497 3.719713 1.397670 26 C 3.869847 6.254715 5.768851 10.311374 6.779076 27 C 4.880528 7.249791 6.575020 10.562585 7.396990 28 C 6.130257 8.536179 7.923465 11.900639 8.774652 29 C 6.575741 8.987575 8.560701 12.938536 9.562232 30 C 5.867741 8.211912 7.964557 12.743804 9.100189 31 C 4.528023 6.853839 6.612100 11.496469 7.769605 32 H 6.742747 7.914496 7.011077 8.798038 7.081368 33 H 5.746395 7.658103 7.228180 11.255238 8.074437 34 H 2.474106 4.225376 3.211213 7.113458 3.810176 35 H 2.119766 4.262939 4.330781 9.802262 5.703117 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821510 2.743972 2.723855 4.582882 2.157279 38 H 6.860838 5.069335 4.645773 2.670527 3.401931 39 H 6.182212 5.870261 4.631731 2.672864 3.401049 40 H 3.778539 4.019624 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307582 9.811074 6.943511 42 H 7.639393 10.053121 9.636628 13.957825 10.632569 43 H 6.506234 8.763131 8.656878 13.628126 9.867355 44 H 3.400093 5.170487 5.022253 9.879283 6.135981 45 H 2.558894 3.943992 3.543072 8.124841 4.482528 46 H 2.770013 4.799533 4.202649 8.595179 5.103893 47 H 2.686100 4.466775 4.388921 9.434108 5.580489 48 H 3.436651 5.700039 5.408254 10.257275 6.537454 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042201 9.084502 9.045277 7.945161 6.735457 27 C 8.719939 9.630806 9.394171 8.181370 7.095179 28 C 10.100128 11.012928 10.754778 9.521498 8.457555 29 C 10.849761 11.861610 11.730236 10.552602 9.408154 30 C 10.321280 11.431540 11.461748 10.378819 9.147422 31 C 8.966272 10.098753 10.187340 9.154924 7.893491 32 H 7.840308 8.276759 8.007409 7.256834 6.763182 33 H 9.082928 10.036290 10.088848 9.190136 8.144391 34 H 5.130294 6.017340 5.859939 4.746422 3.564675 35 H 6.797622 8.066600 8.396717 7.543977 6.170920 36 H 2.929303 4.245967 5.259987 5.268299 4.272716 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285358 9.081959 8.713661 7.448275 6.462977 42 H 11.926878 12.928198 12.768835 11.570979 10.447662 43 H 11.040686 12.203099 12.317362 11.281472 10.017616 44 H 7.090746 8.244606 8.557824 7.787016 6.556631 45 H 5.413422 6.511702 6.812633 6.099620 4.913818 46 H 6.457848 7.445123 7.323687 6.167815 4.937681 47 H 6.776722 7.932033 8.084720 7.119860 5.808025 48 H 7.837837 8.941701 8.944281 7.835640 6.553123 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660989 5.655557 6.493309 7.263090 7.268255 33 H 3.139864 3.619043 4.026057 4.049334 3.616197 34 H 3.201536 3.615002 4.998084 5.879700 5.637723 35 H 2.758639 4.033984 4.985819 5.040571 4.088538 36 H 7.308531 8.324966 9.605880 10.026606 9.206687 37 H 8.337297 9.155006 10.520313 11.155517 10.503042 38 H 10.059585 10.651292 12.034966 12.853462 12.377007 39 H 8.172545 8.225632 9.514302 10.638470 10.605580 40 H 5.921330 6.165157 7.505916 8.506519 8.338101 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726116 3.969147 4.899072 4.952532 4.021215 45 H 3.460110 4.490121 5.708640 6.124916 5.416832 46 H 3.319199 3.651098 4.734075 5.440770 5.224090 47 H 4.011039 4.727884 5.640797 5.965558 5.414584 48 H 2.674016 3.196307 3.933211 4.245556 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516406 0.000000 33 H 3.128581 4.158445 0.000000 34 H 4.437025 4.934844 4.911492 0.000000 35 H 2.822062 7.124883 4.814855 3.506071 0.000000 36 H 7.851679 8.718837 8.589422 5.264572 5.207349 37 H 9.126923 8.298046 9.263265 5.657343 6.806060 38 H 11.029194 9.025767 10.875298 7.038961 8.934047 39 H 9.456483 7.310654 9.459411 5.028720 8.083663 40 H 7.142027 6.411356 7.557665 2.781551 5.630643 41 H 3.363022 5.301010 4.159824 3.175948 4.518453 42 H 3.383933 8.049218 4.813678 6.931872 6.047474 43 H 2.131760 8.058613 4.140122 6.556103 4.556139 44 H 2.785535 5.155752 2.705627 3.635896 2.578561 45 H 4.092605 4.583711 3.796957 2.550770 3.021589 46 H 4.245162 7.382243 6.227239 2.679920 3.059485 47 H 4.435594 8.574527 6.848999 3.916092 2.519365 48 H 3.077750 7.890657 5.746818 3.777903 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318208 0.000000 38 H 4.710395 2.458443 0.000000 39 H 6.280027 4.949500 4.293819 0.000000 40 H 4.740672 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831839 10.124654 7.389844 5.487357 42 H 11.088051 12.237936 13.925124 11.616261 9.525938 43 H 9.708406 11.138172 13.116482 11.561498 9.251078 44 H 6.066346 7.098753 9.049578 8.302120 6.116765 45 H 4.852529 5.510577 7.327826 6.672141 4.604501 46 H 5.807938 6.890397 8.470674 6.393411 4.055690 47 H 5.354477 6.961447 8.862519 7.537791 5.147901 48 H 6.693418 8.112302 9.930217 8.103199 5.716273 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458662 5.951102 4.496243 0.000000 45 H 4.572985 7.182440 6.060077 1.771719 0.000000 46 H 3.492027 6.395893 6.057932 4.764047 4.401446 47 H 4.896172 6.880265 5.993623 4.925802 4.822362 48 H 3.557672 5.141863 4.557518 4.424710 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5211750668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= -0.000002 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000021 -0.000007 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3248 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1159. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000088 -0.000000528 -0.000000551 2 9 0.000000070 -0.000000092 -0.000000143 3 9 0.000000703 0.000000849 0.000000401 4 8 0.000000171 0.000000206 0.000000095 5 7 -0.000000375 0.000000314 0.000000475 6 7 -0.000000269 -0.000000065 0.000000338 7 7 -0.000000577 0.000000515 0.000000833 8 7 -0.000000055 -0.000000308 -0.000000247 9 7 -0.000000336 -0.000000228 0.000000149 10 6 -0.000000562 0.000000450 0.000000790 11 6 -0.000000271 0.000000232 0.000000407 12 6 -0.000000233 -0.000000008 0.000000152 13 6 0.000000101 0.000000077 0.000000025 14 6 0.000000160 -0.000000165 -0.000000295 15 6 0.000000517 -0.000000032 -0.000000403 16 6 0.000000076 -0.000000266 -0.000000349 17 6 -0.000000206 -0.000000598 -0.000000467 18 6 -0.000000099 -0.000000377 -0.000000376 19 6 -0.000000546 -0.000000028 -0.000000181 20 6 -0.000000194 -0.000000349 -0.000000239 21 6 -0.000000362 -0.000000505 -0.000000232 22 6 -0.000000316 -0.000000506 -0.000000230 23 6 -0.000000216 -0.000000308 -0.000000007 24 6 -0.000000127 -0.000000113 0.000000103 25 6 -0.000000001 -0.000000168 -0.000000092 26 6 0.000000272 0.000000230 0.000000072 27 6 0.000000418 0.000000467 0.000000212 28 6 0.000000570 0.000000609 0.000000256 29 6 0.000000515 0.000000534 0.000000201 30 6 0.000000369 0.000000283 0.000000057 31 6 0.000000227 0.000000168 0.000000005 32 1 -0.000000570 0.000000457 0.000000891 33 1 -0.000000284 0.000000280 0.000000528 34 1 0.000000094 0.000000105 0.000000039 35 1 0.000000133 -0.000000245 -0.000000343 36 1 -0.000000311 -0.000000781 -0.000000614 37 1 -0.000000503 -0.000000660 -0.000000370 38 1 -0.000000595 -0.000000575 -0.000000254 39 1 -0.000000014 0.000000079 0.000000071 40 1 0.000000104 -0.000000013 -0.000000083 41 1 0.000000443 0.000000543 0.000000271 42 1 0.000000640 0.000000648 0.000000244 43 1 0.000000336 0.000000215 -0.000000003 44 1 -0.000000257 -0.000000133 0.000000066 45 1 -0.000000329 -0.000000149 0.000000079 46 1 0.000000571 0.000000066 -0.000000317 47 1 0.000000576 -0.000000182 -0.000000595 48 1 0.000000631 0.000000053 -0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000891 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000070 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= 1.00D-11 DEPred=-2.66D-11 R=-3.76D-01 Trust test=-3.76D-01 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.13676731D-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: 0.46424 0.53576 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 -0.00000 0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 -0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 0.00000 -0.00000 2.06390 R26 2.06174 0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 -0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 0.00000 -0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 0.00000 2.61647 R41 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 -0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 -0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -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 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.282271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972945 7.928205 6.664835 2 9 0 -2.016158 10.804514 2.820275 3 9 0 2.344729 9.414233 -0.075982 4 8 0 1.087825 8.427464 4.442849 5 7 0 1.127869 11.183917 5.098870 6 7 0 2.113240 10.903746 5.981224 7 7 0 2.743705 12.571482 4.596197 8 7 0 -0.486052 7.382800 6.488525 9 7 0 3.760036 4.253318 12.002156 10 6 0 3.054932 11.759022 5.639451 11 6 0 1.526706 12.177245 4.283541 12 6 0 -0.105708 10.428689 5.104397 13 6 0 -0.056823 9.192873 4.166628 14 6 0 -1.345885 8.330522 4.365781 15 6 0 -1.351017 7.105470 3.440794 16 6 0 -1.469450 7.876119 5.796970 17 6 0 -2.189797 7.236963 8.030572 18 6 0 -0.870082 7.019976 7.764925 19 6 0 2.981398 4.724906 11.288182 20 6 0 0.124259 6.439271 8.684713 21 6 0 -0.111585 6.383536 10.062087 22 6 0 0.818878 5.820930 10.917632 23 6 0 2.013440 5.307990 10.404201 24 6 0 2.263998 5.367329 9.031247 25 6 0 1.324890 5.929117 8.183006 26 6 0 0.055933 9.654895 2.717218 27 6 0 1.166443 9.314377 1.949498 28 6 0 1.262911 9.758381 0.642230 29 6 0 0.289380 10.541636 0.048763 30 6 0 -0.823598 10.889375 0.803622 31 6 0 -0.916902 10.443660 2.108421 32 1 0 3.998575 11.804289 6.164305 33 1 0 0.904298 12.576082 3.495513 34 1 0 0.953507 8.014716 5.316066 35 1 0 -2.208346 8.957931 4.130499 36 1 0 -2.739660 7.013064 8.931715 37 1 0 -1.023506 6.799294 10.475487 38 1 0 0.630537 5.783528 11.984231 39 1 0 3.191726 4.971174 8.635012 40 1 0 1.514463 5.971060 7.117715 41 1 0 1.950167 8.707151 2.381129 42 1 0 0.405457 10.868382 -0.977349 43 1 0 -1.620077 11.499989 0.395495 44 1 0 -0.926494 11.086837 4.818670 45 1 0 -0.258422 10.105043 6.133489 46 1 0 -0.459439 6.501160 3.614692 47 1 0 -2.233427 6.489522 3.626986 48 1 0 -1.363287 7.411823 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895839 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655785 4.232945 4.793053 0.000000 5 N 5.465215 3.901391 5.602823 2.833725 0.000000 6 N 5.932154 5.201287 6.241954 3.090315 1.352036 7 N 7.649796 5.378883 5.653023 4.465237 2.188366 8 N 2.552095 5.244561 7.431877 2.784458 4.357106 9 N 9.344775 12.672393 13.210585 9.039211 10.129998 10 C 7.215392 5.880034 6.218409 4.049771 2.082438 11 C 6.631121 4.071539 5.225786 3.778737 1.345561 12 C 4.111987 3.001380 5.819802 2.422203 1.446413 13 C 4.042795 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993074 5.875740 2.436859 3.846913 15 C 3.701619 3.809250 5.599700 2.949531 5.052507 16 C 1.736779 4.211306 7.169750 2.945723 4.263207 17 C 1.719411 6.317022 9.540370 5.003185 5.931292 18 C 2.541085 6.331333 8.806095 4.104950 5.332734 19 C 8.190889 11.560392 12.310132 8.009566 9.135752 20 C 3.986164 7.617636 9.514761 4.782759 6.031349 21 C 4.702628 8.695763 10.862737 6.098530 7.015228 22 C 6.074934 9.921731 11.666174 6.984925 7.919286 23 C 6.761096 10.196341 11.260783 6.791583 7.966008 24 C 6.291548 9.298328 9.966222 5.639256 7.112459 25 C 4.977206 7.980663 9.022028 4.504077 6.096198 26 C 5.266805 2.371879 3.619181 2.355671 3.026420 27 C 6.425761 3.620458 2.345400 2.647564 3.662679 28 C 7.587081 4.073153 1.343353 4.030719 4.681029 29 C 7.825931 3.614677 2.347564 4.941177 5.159377 30 C 6.909562 2.344417 3.603893 4.791505 4.726958 31 C 5.596046 1.358424 4.058273 3.678795 3.697547 32 H 7.992287 6.954071 6.883950 4.778998 3.124255 33 H 6.832303 3.481876 4.982742 4.259361 2.135149 34 H 4.152552 4.778165 5.741806 0.975147 3.181416 35 H 2.840389 2.272332 6.215560 3.353162 4.125904 36 H 2.455739 7.228296 10.618627 6.066308 6.858899 37 H 4.426717 8.696518 11.380528 6.595557 7.263700 38 H 6.773529 10.779304 12.710988 8.004496 8.764686 39 H 7.115392 9.744798 9.815273 5.826369 7.440563 40 H 4.916539 7.368553 8.018358 3.656618 5.603487 41 H 6.572209 4.508161 2.587091 2.252231 3.767845 42 H 8.857834 4.504470 2.586076 5.983499 6.127143 43 H 7.341152 2.553453 4.504704 5.757970 5.456450 44 H 4.192045 2.293613 6.120141 3.357229 2.075655 45 H 3.519884 3.815270 6.768393 2.735858 2.038678 46 H 4.202087 4.644710 5.474526 2.605862 5.162416 47 H 3.441689 4.395127 6.574604 3.930899 5.958363 48 H 4.593703 3.481199 4.884391 3.352518 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405762 6.398021 0.000000 9 N 9.120951 11.183605 7.630403 0.000000 10 C 1.317228 1.358431 5.693050 9.864927 0.000000 11 C 2.201806 1.316914 5.647996 11.285096 2.085396 12 C 2.432743 3.601248 3.367182 10.032859 3.470694 13 C 3.305907 4.409364 2.975199 10.018139 4.293874 14 C 4.603986 5.896065 2.478615 10.050286 5.722241 15 C 5.734263 6.926688 3.180211 10.370851 6.775104 16 C 4.694268 6.421758 1.299494 8.886875 5.964209 17 C 6.013423 8.036882 2.302590 7.750879 7.326231 18 C 5.212050 7.342991 1.381418 6.859046 6.510141 19 C 8.191188 10.315421 6.490325 1.156906 9.021771 20 C 5.585377 7.821859 2.466975 5.385415 6.794278 21 C 6.483486 8.736093 3.729491 4.826090 7.647378 22 C 7.202674 9.446452 4.874348 3.504855 8.253488 23 C 7.133384 9.328693 5.087712 2.591600 8.087234 24 C 6.322759 8.473465 4.253274 3.507912 7.278983 25 C 5.496933 7.681097 2.874712 4.829508 6.591700 26 C 4.055352 4.388754 4.436093 11.362547 4.686235 27 C 4.435915 4.483471 5.202355 11.549761 4.812322 28 C 5.526281 5.073475 6.548391 12.868149 5.673282 29 C 6.217048 5.551860 7.214575 13.945322 6.355006 30 C 5.952545 5.471632 6.687910 13.800512 6.259755 31 C 4.938830 4.910876 5.360952 12.572990 5.474835 32 H 2.097375 2.149941 6.306074 9.547490 1.080732 33 H 3.230636 2.143583 6.153160 12.238734 3.144724 34 H 3.183380 4.948448 1.961201 8.168752 4.305856 35 H 5.087975 6.147962 3.317774 10.941570 6.150215 36 H 6.884290 8.930847 3.344343 7.699990 8.181713 37 H 6.847196 9.059585 4.065120 5.629830 8.038644 38 H 8.028146 10.253041 5.831571 3.483623 9.046571 39 H 6.587953 8.618435 4.893812 3.489406 7.420712 40 H 5.097209 7.171796 2.528033 5.643668 6.169183 41 H 4.220463 4.524299 4.955782 10.755297 4.599031 42 H 7.165160 6.279520 8.287542 14.949242 7.182967 43 H 6.744890 6.151146 7.440583 14.702872 7.030071 44 H 3.259607 3.965353 4.086845 10.966450 4.120348 45 H 2.507169 4.178440 2.754718 9.210426 3.736046 46 H 5.621558 6.933419 3.006145 9.654341 6.640449 47 H 6.627317 7.918425 3.469823 10.538770 7.732037 48 H 6.095216 6.952799 4.188050 11.338042 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380490 1.552108 0.000000 14 C 4.801648 2.546742 1.563646 0.000000 15 C 5.891895 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975746 2.527324 1.506669 2.481832 17 C 7.229040 4.805522 4.827548 3.916472 4.667644 18 C 6.667987 4.391127 4.281426 3.673976 4.351634 19 C 10.330463 8.961169 8.939242 8.924431 9.274611 20 C 7.366242 5.365352 5.294167 4.938758 5.488073 21 C 8.345218 6.398593 6.530836 6.145092 6.774873 22 C 9.214930 7.475293 7.596901 7.342411 7.890602 23 C 9.213363 7.668133 7.634502 7.542100 7.939745 24 C 8.334223 6.830302 6.609502 6.601390 6.880599 25 C 7.367880 5.636540 5.356540 5.241277 5.570714 26 C 3.313426 2.514658 1.525440 2.537088 3.000440 27 C 3.711275 3.579587 2.535115 3.621904 3.666175 28 C 4.379456 4.715227 3.805638 4.765441 4.658597 29 C 4.705267 5.072306 4.346934 5.118571 5.099414 30 C 4.392309 4.384548 3.843940 4.416955 4.642283 31 C 3.702389 3.103890 2.557425 3.121707 3.620385 32 H 3.128339 4.456548 5.220772 6.623065 7.623290 33 H 1.080487 2.867039 3.580538 4.883182 5.917520 34 H 4.326813 2.644618 1.931329 2.507983 3.107122 35 H 4.933358 2.744575 2.164613 1.092171 2.154604 36 H 8.153293 5.766504 5.886870 4.952379 5.664546 37 H 8.588721 6.547020 6.816553 6.306908 7.048965 38 H 10.049048 8.333768 8.556343 8.272496 8.869295 39 H 8.581087 7.288538 6.952860 7.078239 7.222994 40 H 6.822714 5.152559 4.643053 4.617553 4.797668 41 H 3.979955 3.821845 2.729825 3.865831 3.819174 42 H 5.535999 6.119008 5.429691 6.169034 6.063390 43 H 5.047556 5.061102 4.689136 5.087620 5.353320 44 H 2.737434 1.090178 2.183709 2.824583 4.234389 45 H 3.301971 1.089541 2.177438 2.730621 4.176339 46 H 6.050626 4.215427 2.777058 2.167137 1.091028 47 H 6.849807 4.714548 3.512396 2.173207 1.092111 48 H 5.885034 4.246415 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718351 3.028920 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753228 2.486497 3.719713 1.397670 26 C 3.869846 6.254712 5.768851 10.311380 6.779078 27 C 4.880528 7.249790 6.575021 10.562591 7.396993 28 C 6.130257 8.536178 7.923465 11.900645 8.774654 29 C 6.575740 8.987573 8.560701 12.938541 9.562233 30 C 5.867739 8.211908 7.964556 12.743809 9.100190 31 C 4.528020 6.853834 6.612098 11.496473 7.769605 32 H 6.742756 7.914503 7.011095 8.798092 7.081398 33 H 5.746393 7.658092 7.228182 11.255265 8.074448 34 H 2.474106 4.225376 3.211214 7.113463 3.810179 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596902 2.931259 37 H 4.821508 2.743974 2.723855 4.582882 2.157278 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182213 5.870259 4.631731 2.672863 3.401049 40 H 3.778539 4.019622 2.684243 4.593211 2.146479 41 H 4.904321 7.156602 6.307584 9.811080 6.943514 42 H 7.639392 10.053119 9.636627 13.957830 10.632570 43 H 6.506232 8.763126 8.656876 13.628131 9.867356 44 H 3.400086 5.170472 5.022246 9.879290 6.135979 45 H 2.558893 3.943984 3.543070 8.124849 4.482530 46 H 2.770012 4.799535 4.202645 8.595166 5.103885 47 H 2.686101 4.466782 4.388921 9.434098 5.580485 48 H 3.436651 5.700042 5.408252 10.257265 6.537449 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042198 9.084501 9.045281 7.945171 6.735466 27 C 8.719937 9.630805 9.394176 8.181381 7.095189 28 C 10.100126 11.012928 10.754783 9.521509 8.457565 29 C 10.849758 11.861609 11.730240 10.552611 9.408163 30 C 10.321276 11.431539 11.461752 10.378828 9.147430 31 C 8.966268 10.098751 10.187344 9.154933 7.893498 32 H 7.840325 8.276785 8.007457 7.256898 6.763238 33 H 9.082926 10.036295 10.088871 9.190172 8.144423 34 H 5.130291 6.017339 5.859943 4.746432 3.564686 35 H 6.797622 8.066600 8.396718 7.543979 6.170922 36 H 2.929304 4.245968 5.259986 5.268297 4.272713 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285356 9.081959 8.713666 7.448287 6.462988 42 H 11.926875 12.928197 12.768839 11.570988 10.447670 43 H 11.040682 12.203097 12.317365 11.281480 10.017623 44 H 7.090737 8.244601 8.557829 7.787029 6.556643 45 H 5.413415 6.511699 6.812639 6.099635 4.913833 46 H 6.457843 7.445115 7.323675 6.167800 4.937667 47 H 6.776723 7.932030 8.084710 7.119845 5.808011 48 H 7.837834 8.941696 8.944273 7.835629 6.553113 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660983 5.655549 6.493297 7.263076 7.268242 33 H 3.139873 3.619061 4.026074 4.049343 3.616197 34 H 3.201537 3.615002 4.998084 5.879701 5.637723 35 H 2.758637 4.033982 4.985816 5.040568 4.088534 36 H 7.308528 8.324965 9.605879 10.026603 9.206682 37 H 8.337288 9.154999 10.520306 11.155509 10.503033 38 H 10.059581 10.651289 12.034963 12.853458 12.377003 39 H 8.172559 8.225648 9.514317 10.638484 10.605593 40 H 5.921345 6.165173 7.505930 8.506532 8.338113 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726118 3.969150 4.899076 4.952536 4.021218 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319203 3.651103 4.734080 5.440775 5.224094 47 H 4.011039 4.727884 5.640797 5.965557 5.414583 48 H 2.674016 3.196305 3.933209 4.245556 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516396 0.000000 33 H 3.128580 4.158445 0.000000 34 H 4.437025 4.934857 4.911506 0.000000 35 H 2.822059 7.124885 4.814849 3.506072 0.000000 36 H 7.851674 8.718843 8.589406 5.264571 5.207349 37 H 9.126914 8.298046 9.263247 5.657336 6.806059 38 H 11.029189 9.025784 10.875296 7.038958 8.934047 39 H 9.456496 7.310735 9.459461 5.028734 8.083665 40 H 7.142039 6.411424 7.557709 2.781572 5.630645 41 H 3.363022 5.301005 4.159846 3.175949 4.518452 42 H 3.383933 8.049202 4.813687 6.931872 6.047470 43 H 2.131760 8.058599 4.140116 6.556103 4.556136 44 H 2.785537 5.155752 2.705622 3.635896 2.578559 45 H 4.092606 4.583712 3.796955 2.550769 3.021595 46 H 4.245166 7.382248 6.227251 2.679914 3.059485 47 H 4.435593 8.574531 6.849001 3.916090 2.519364 48 H 3.077752 7.890654 5.746823 3.777898 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318214 0.000000 38 H 4.710397 2.458443 0.000000 39 H 6.280024 4.949500 4.293819 0.000000 40 H 4.740668 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831833 10.124651 7.389860 5.487375 42 H 11.088048 12.237927 13.925120 11.616275 9.525951 43 H 9.708400 11.138163 13.116478 11.561510 9.251089 44 H 6.066329 7.098733 9.049568 8.302141 6.116785 45 H 4.852520 5.510560 7.327818 6.672162 4.604524 46 H 5.807941 6.890396 8.470668 6.393393 4.055671 47 H 5.354486 6.961453 8.862520 7.537771 5.147881 48 H 6.693423 8.112302 9.930213 8.103185 5.716259 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951105 4.496246 0.000000 45 H 4.572983 7.182440 6.060079 1.771719 0.000000 46 H 3.492030 6.395899 6.057937 4.764046 4.401444 47 H 4.896172 6.880264 5.993622 4.925798 4.822363 48 H 3.557668 5.141863 4.557521 4.424709 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5207600469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000004 0.000006 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 73. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2868 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1334 711. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000130 -0.000000619 -0.000000545 2 9 0.000000023 -0.000000044 -0.000000176 3 9 0.000000744 0.000000822 0.000000363 4 8 0.000000212 0.000000215 0.000000097 5 7 -0.000000398 0.000000351 0.000000576 6 7 -0.000000378 0.000000062 0.000000345 7 7 -0.000000393 0.000000531 0.000000791 8 7 -0.000000007 -0.000000178 -0.000000313 9 7 -0.000000372 -0.000000147 0.000000099 10 6 -0.000000551 0.000000412 0.000000813 11 6 -0.000000419 -0.000000051 0.000000399 12 6 -0.000000129 0.000000059 0.000000153 13 6 0.000000052 0.000000098 0.000000064 14 6 0.000000205 -0.000000104 -0.000000244 15 6 0.000000444 -0.000000059 -0.000000399 16 6 0.000000032 -0.000000303 -0.000000320 17 6 -0.000000215 -0.000000596 -0.000000563 18 6 -0.000000176 -0.000000435 -0.000000236 19 6 -0.000000372 -0.000000187 -0.000000013 20 6 -0.000000205 -0.000000321 -0.000000265 21 6 -0.000000400 -0.000000549 -0.000000211 22 6 -0.000000463 -0.000000467 -0.000000210 23 6 -0.000000239 -0.000000267 -0.000000042 24 6 -0.000000100 -0.000000057 -0.000000018 25 6 0.000000066 -0.000000155 -0.000000132 26 6 0.000000339 0.000000206 0.000000064 27 6 0.000000422 0.000000451 0.000000224 28 6 0.000000514 0.000000626 0.000000314 29 6 0.000000535 0.000000516 0.000000156 30 6 0.000000346 0.000000310 0.000000084 31 6 0.000000266 0.000000180 -0.000000038 32 1 -0.000000557 0.000000457 0.000000884 33 1 -0.000000262 0.000000312 0.000000484 34 1 0.000000100 0.000000132 -0.000000021 35 1 0.000000139 -0.000000259 -0.000000308 36 1 -0.000000306 -0.000000780 -0.000000630 37 1 -0.000000510 -0.000000716 -0.000000366 38 1 -0.000000614 -0.000000605 -0.000000224 39 1 0.000000041 0.000000106 0.000000067 40 1 0.000000126 0.000000004 -0.000000065 41 1 0.000000434 0.000000542 0.000000271 42 1 0.000000638 0.000000652 0.000000246 43 1 0.000000332 0.000000229 0.000000007 44 1 -0.000000269 -0.000000157 0.000000088 45 1 -0.000000354 -0.000000141 0.000000043 46 1 0.000000590 0.000000069 -0.000000318 47 1 0.000000595 -0.000000179 -0.000000597 48 1 0.000000623 0.000000034 -0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000884 RMS 0.000000371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000042 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= -8.64D-12 DEPred=-2.28D-11 R= 3.79D-01 Trust test= 3.79D-01 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.91156980D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.827489D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972955 7.928187 6.664830 2 9 0 -2.016159 10.804523 2.820275 3 9 0 2.344723 9.414226 -0.075983 4 8 0 1.087818 8.427462 4.442847 5 7 0 1.127875 11.183907 5.098875 6 7 0 2.113239 10.903730 5.981237 7 7 0 2.743730 12.571450 4.596202 8 7 0 -0.486057 7.382805 6.488525 9 7 0 3.760051 4.253351 12.002156 10 6 0 3.054942 11.758995 5.639464 11 6 0 1.526730 12.177223 4.283539 12 6 0 -0.105708 10.428689 5.104397 13 6 0 -0.056828 9.192874 4.166628 14 6 0 -1.345892 8.330527 4.365782 15 6 0 -1.351031 7.105477 3.440791 16 6 0 -1.469457 7.876119 5.796969 17 6 0 -2.189804 7.236946 8.030566 18 6 0 -0.870087 7.019972 7.764922 19 6 0 2.981410 4.724932 11.288182 20 6 0 0.124258 6.439273 8.684711 21 6 0 -0.111596 6.383516 10.062083 22 6 0 0.818871 5.820919 10.917629 23 6 0 2.013447 5.308008 10.404201 24 6 0 2.264015 5.367368 9.031249 25 6 0 1.324903 5.929148 8.183007 26 6 0 0.055929 9.654896 2.717218 27 6 0 1.166437 9.314374 1.949497 28 6 0 1.262907 9.758378 0.642229 29 6 0 0.289379 10.541638 0.048763 30 6 0 -0.823598 10.889381 0.803622 31 6 0 -0.916903 10.443665 2.108421 32 1 0 3.998582 11.804255 6.164324 33 1 0 0.904331 12.576061 3.495504 34 1 0 0.953501 8.014716 5.316065 35 1 0 -2.208352 8.957939 4.130504 36 1 0 -2.739669 7.013040 8.931707 37 1 0 -1.023528 6.799251 10.475481 38 1 0 0.630522 5.783500 11.984225 39 1 0 3.191754 4.971236 8.635016 40 1 0 1.514484 5.971107 7.117719 41 1 0 1.950159 8.707146 2.381128 42 1 0 0.405456 10.868384 -0.977349 43 1 0 -1.620075 11.499997 0.395496 44 1 0 -0.926488 11.086844 4.818668 45 1 0 -0.258429 10.105045 6.133489 46 1 0 -0.459453 6.501166 3.614684 47 1 0 -2.233441 6.489530 3.626986 48 1 0 -1.363305 7.411832 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895852 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655788 4.232946 4.793051 0.000000 5 N 5.465229 3.901397 5.602825 2.833720 0.000000 6 N 5.932160 5.201293 6.241965 3.090314 1.352036 7 N 7.649811 5.378894 5.653016 4.465222 2.188366 8 N 2.552095 5.244561 7.431875 2.784455 4.357095 9 N 9.344777 12.672387 13.210573 9.039203 10.129968 10 C 7.215400 5.880043 6.218416 4.049763 2.082438 11 C 6.631139 4.071549 5.225773 3.778721 1.345561 12 C 4.112003 3.001381 5.819802 2.422203 1.446413 13 C 4.042801 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993076 5.875740 2.436859 3.846911 15 C 3.701610 3.809248 5.599699 2.949533 5.052506 16 C 1.736779 4.211311 7.169750 2.945722 4.263206 17 C 1.719411 6.317032 9.540369 5.003186 5.931299 18 C 2.541085 6.331338 8.806092 4.104949 5.332730 19 C 8.190890 11.560387 12.310122 8.009558 9.135724 20 C 3.986165 7.617637 9.514756 4.782756 6.031336 21 C 4.702628 8.695771 10.862739 6.098535 7.015231 22 C 6.074934 9.921736 11.666173 6.984927 7.919281 23 C 6.761097 10.196339 11.260774 6.791577 7.965984 24 C 6.291549 9.298319 9.966206 5.639242 7.112419 25 C 4.977208 7.980656 9.022014 4.504063 6.096161 26 C 5.266811 2.371879 3.619181 2.355671 3.026423 27 C 6.425764 3.620458 2.345400 2.647562 3.662680 28 C 7.587084 4.073153 1.343353 4.030718 4.681032 29 C 7.825937 3.614677 2.347564 4.941176 5.159382 30 C 6.909570 2.344417 3.603893 4.791504 4.726964 31 C 5.596055 1.358424 4.058273 3.678794 3.697552 32 H 7.992292 6.954080 6.883961 4.778992 3.124255 33 H 6.832327 3.481888 4.982715 4.259342 2.135149 34 H 4.152554 4.778166 5.741805 0.975147 3.181407 35 H 2.840390 2.272335 6.215563 3.353163 4.125904 36 H 2.455738 7.228306 10.618626 6.066310 6.858909 37 H 4.426717 8.696533 11.380536 6.595569 7.263720 38 H 6.773529 10.779312 12.710991 8.004501 8.764690 39 H 7.115394 9.744783 9.815250 5.826348 7.440509 40 H 4.916541 7.368539 8.018337 3.656592 5.603435 41 H 6.572209 4.508162 2.587091 2.252230 3.767844 42 H 8.857839 4.504470 2.586076 5.983498 6.127148 43 H 7.341162 2.553453 4.504704 5.757969 5.456457 44 H 4.192071 2.293613 6.120137 3.357229 2.075655 45 H 3.519898 3.815268 6.768395 2.735861 2.038678 46 H 4.202079 4.644706 5.474519 2.605862 5.162412 47 H 3.441673 4.395128 6.574604 3.930900 5.958362 48 H 4.593694 3.481195 4.884394 3.352523 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405745 6.398004 0.000000 9 N 9.120911 11.183553 7.630403 0.000000 10 C 1.317228 1.358431 5.693032 9.864873 0.000000 11 C 2.201806 1.316914 5.647983 11.285057 2.085397 12 C 2.432742 3.601248 3.367178 10.032845 3.470694 13 C 3.305908 4.409359 2.975196 10.018132 4.293872 14 C 4.603983 5.896061 2.478615 10.050286 5.722237 15 C 5.734262 6.926681 3.180216 10.370861 6.775101 16 C 4.694262 6.421754 1.299494 8.886875 5.964203 17 C 6.013421 8.036887 2.302590 7.750880 7.326230 18 C 5.212038 7.342981 1.381418 6.859047 6.510127 19 C 8.191150 10.315374 6.490325 1.156906 9.021721 20 C 5.585355 7.821837 2.466975 5.385415 6.794253 21 C 6.483481 8.736090 3.729492 4.826090 7.647371 22 C 7.202661 9.446438 4.874349 3.504855 8.253470 23 C 7.133350 9.328653 5.087712 2.591600 8.087190 24 C 6.322707 8.473404 4.253272 3.507912 7.278919 25 C 5.496884 7.681043 2.874710 4.829508 6.591643 26 C 4.055358 4.388752 4.436091 11.362539 4.686239 27 C 4.435923 4.483463 5.202353 11.549751 4.812325 28 C 5.526291 5.073471 6.548389 12.868139 5.673289 29 C 6.217059 5.551863 7.214573 13.945313 6.355017 30 C 5.952554 5.471640 6.687909 13.800503 6.259766 31 C 4.938838 4.910882 5.360952 12.572983 5.474843 32 H 2.097375 2.149941 6.306053 9.547426 1.080732 33 H 3.230636 2.143583 6.153150 12.238699 3.144724 34 H 3.183371 4.948429 1.961198 8.168745 4.305841 35 H 5.087972 6.147963 3.317773 10.941568 6.150214 36 H 6.884291 8.930857 3.344343 7.699994 8.181715 37 H 6.847210 9.059605 4.065123 5.629829 8.038658 38 H 8.028143 10.253039 5.831573 3.483623 9.046565 39 H 6.587885 8.618353 4.893810 3.489406 7.420628 40 H 5.097144 7.171724 2.528030 5.643668 6.169108 41 H 4.220469 4.524285 4.955778 10.755286 4.599030 42 H 7.165172 6.279525 8.287541 14.949232 7.182979 43 H 6.744899 6.151158 7.440583 14.702864 7.030083 44 H 3.259607 3.965356 4.086846 10.966439 4.120349 45 H 2.507167 4.178441 2.754715 9.210416 3.736045 46 H 5.621556 6.933406 3.006154 9.654356 6.640442 47 H 6.627314 7.918420 3.469827 10.538782 7.732032 48 H 6.095220 6.952797 4.188055 11.338053 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380483 1.552108 0.000000 14 C 4.801644 2.546742 1.563646 0.000000 15 C 5.891888 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975749 2.527325 1.506669 2.481831 17 C 7.229050 4.805533 4.827552 3.916472 4.667640 18 C 6.667982 4.391130 4.281426 3.673976 4.351635 19 C 10.330428 8.961157 8.939235 8.924432 9.274620 20 C 7.366227 5.365349 5.294165 4.938758 5.488078 21 C 8.345221 6.398602 6.530841 6.145094 6.774875 22 C 9.214923 7.475296 7.596903 7.342413 7.890606 23 C 9.213332 7.668123 7.634496 7.542101 7.939753 24 C 8.334174 6.830280 6.609490 6.601389 6.880611 25 C 7.367837 5.636520 5.356528 5.241276 5.570726 26 C 3.313420 2.514659 1.525440 2.537088 3.000439 27 C 3.711262 3.579587 2.535115 3.621904 3.666174 28 C 4.379446 4.715227 3.805638 4.765442 4.658595 29 C 4.705264 5.072306 4.346934 5.118572 5.099412 30 C 4.392311 4.384549 3.843940 4.416956 4.642281 31 C 3.702392 3.103890 2.557425 3.121708 3.620384 32 H 3.128339 4.456548 5.220771 6.623061 7.623287 33 H 1.080487 2.867040 3.580529 4.883180 5.917511 34 H 4.326796 2.644616 1.931328 2.507984 3.107127 35 H 4.933360 2.744574 2.164613 1.092171 2.154604 36 H 8.153306 5.766517 5.886874 4.952379 5.664540 37 H 8.588744 6.547042 6.816565 6.306913 7.048964 38 H 10.049051 8.333777 8.556349 8.272499 8.869297 39 H 8.581020 7.288506 6.952842 7.078236 7.223009 40 H 6.822653 5.152526 4.643031 4.617550 4.797684 41 H 3.979937 3.821845 2.729824 3.865831 3.819174 42 H 5.535997 6.119008 5.429691 6.169035 6.063389 43 H 5.047564 5.061103 4.689136 5.087621 5.353318 44 H 2.737437 1.090178 2.183709 2.824587 4.234391 45 H 3.301973 1.089541 2.177438 2.730618 4.176339 46 H 6.050613 4.215427 2.777056 2.167137 1.091028 47 H 6.849803 4.714549 3.512396 2.173208 1.092111 48 H 5.885029 4.246416 2.832498 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718352 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540145 4.932869 3.762616 2.453798 2.418188 25 C 4.158403 3.753230 2.486498 3.719713 1.397670 26 C 3.869847 6.254716 5.768851 10.311372 6.779076 27 C 4.880528 7.249791 6.575019 10.562582 7.396989 28 C 6.130257 8.536179 7.923464 11.900636 8.774650 29 C 6.575741 8.987576 8.560701 12.938533 9.562231 30 C 5.867741 8.211913 7.964558 12.743802 9.100189 31 C 4.528023 6.853840 6.612100 11.496467 7.769605 32 H 6.742748 7.914498 7.011078 8.798032 7.081367 33 H 5.746395 7.658107 7.228181 11.255234 8.074437 34 H 2.474106 4.225376 3.211213 7.113457 3.810175 35 H 2.119766 4.262939 4.330782 9.802262 5.703117 36 H 3.490692 1.079139 2.203808 6.596904 2.931261 37 H 4.821511 2.743972 2.723855 4.582882 2.157279 38 H 6.860838 5.069335 4.645773 2.670527 3.401931 39 H 6.182212 5.870261 4.631731 2.672864 3.401049 40 H 3.778538 4.019625 2.684244 4.593211 2.146479 41 H 4.904319 7.156601 6.307581 9.811070 6.943509 42 H 7.639393 10.053122 9.636628 13.957822 10.632568 43 H 6.506235 8.763133 8.656879 13.628124 9.867356 44 H 3.400095 5.170491 5.022255 9.879281 6.135982 45 H 2.558895 3.943996 3.543074 8.124840 4.482529 46 H 2.770012 4.799531 4.202649 8.595180 5.103893 47 H 2.686099 4.466773 4.388921 9.434109 5.580489 48 H 3.436650 5.700038 5.408254 10.257276 6.537454 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042203 9.084503 9.045276 7.945158 6.735454 27 C 8.719940 9.630805 9.394169 8.181366 7.095175 28 C 10.100128 11.012928 10.754775 9.521494 8.457552 29 C 10.849762 11.861610 11.730234 10.552598 9.408151 30 C 10.321282 11.431541 11.461747 10.378816 9.147419 31 C 8.966274 10.098754 10.187339 9.154921 7.893488 32 H 7.840312 8.276761 8.007405 7.256824 6.763174 33 H 9.082933 10.036293 10.088846 9.190129 8.144385 34 H 5.130295 6.017340 5.859938 4.746419 3.564672 35 H 6.797622 8.066600 8.396717 7.543976 6.170919 36 H 2.929303 4.245968 5.259988 5.268301 4.272717 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285358 9.081958 8.713658 7.448270 6.462973 42 H 11.926879 12.928198 12.768833 11.570975 10.447658 43 H 11.040688 12.203101 12.317361 11.281469 10.017614 44 H 7.090751 8.244609 8.557823 7.787012 6.556628 45 H 5.413426 6.511705 6.812632 6.099616 4.913815 46 H 6.457848 7.445122 7.323687 6.167816 4.937682 47 H 6.776721 7.932032 8.084720 7.119862 5.808027 48 H 7.837836 8.941701 8.944282 7.835641 6.553124 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660989 5.655556 6.493309 7.263090 7.268255 33 H 3.139860 3.619038 4.026051 4.049330 3.616194 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758639 4.033985 4.985819 5.040572 4.088539 36 H 7.308532 8.324966 9.605880 10.026606 9.206688 37 H 8.337300 9.155009 10.520316 11.155520 10.503046 38 H 10.059586 10.651293 12.034967 12.853463 12.377009 39 H 8.172539 8.225626 9.514296 10.638464 10.605575 40 H 5.921325 6.165151 7.505910 8.506514 8.338097 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726116 3.969146 4.899072 4.952532 4.021214 45 H 3.460110 4.490121 5.708640 6.124916 5.416832 46 H 3.319198 3.651097 4.734073 5.440768 5.224088 47 H 4.011039 4.727884 5.640797 5.965558 5.414584 48 H 2.674017 3.196307 3.933211 4.245556 3.861641 31 32 33 34 35 31 C 0.000000 32 H 6.516406 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437025 4.934842 4.911489 0.000000 35 H 2.822063 7.124883 4.814854 3.506072 0.000000 36 H 7.851681 8.718840 8.589426 5.264572 5.207349 37 H 9.126928 8.298055 9.263273 5.657346 6.806062 38 H 11.029196 9.025772 10.875303 7.038962 8.934048 39 H 9.456479 7.310639 9.459400 5.028716 8.083661 40 H 7.142022 6.411343 7.557654 2.781545 5.630642 41 H 3.363022 5.301008 4.159819 3.175948 4.518454 42 H 3.383933 8.049218 4.813674 6.931872 6.047474 43 H 2.131760 8.058614 4.140120 6.556103 4.556140 44 H 2.785535 5.155752 2.705628 3.635895 2.578562 45 H 4.092605 4.583711 3.796958 2.550770 3.021589 46 H 4.245161 7.382242 6.227235 2.679920 3.059485 47 H 4.435594 8.574526 6.848997 3.916093 2.519365 48 H 3.077750 7.890657 5.746815 3.777905 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318207 0.000000 38 H 4.710395 2.458443 0.000000 39 H 6.280029 4.949500 4.293819 0.000000 40 H 4.740674 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831841 10.124654 7.389837 5.487350 42 H 11.088051 12.237939 13.925125 11.616255 9.525933 43 H 9.708408 11.138176 13.116484 11.561493 9.251074 44 H 6.066350 7.098761 9.049583 8.302114 6.116759 45 H 4.852533 5.510585 7.327830 6.672136 4.604494 46 H 5.807937 6.890397 8.470673 6.393413 4.055693 47 H 5.354474 6.961444 8.862517 7.537793 5.147905 48 H 6.693417 8.112302 9.930217 8.103200 5.716274 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458661 5.951101 4.496243 0.000000 45 H 4.572985 7.182440 6.060077 1.771719 0.000000 46 H 3.492025 6.395892 6.057931 4.764047 4.401446 47 H 4.896171 6.880264 5.993623 4.925802 4.822362 48 H 3.557673 5.141863 4.557517 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5213033628 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3288 3008. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000060 -0.000000508 -0.000000553 2 9 0.000000122 -0.000000105 -0.000000132 3 9 0.000000699 0.000000850 0.000000410 4 8 0.000000175 0.000000242 0.000000040 5 7 -0.000000266 0.000000043 0.000000070 6 7 -0.000000301 0.000000217 0.000000816 7 7 -0.000000648 0.000000257 0.000000694 8 7 0.000000057 -0.000000338 -0.000000144 9 7 -0.000000395 -0.000000205 0.000000103 10 6 -0.000000461 0.000000400 0.000000630 11 6 -0.000000200 0.000000791 0.000000685 12 6 -0.000000373 -0.000000201 0.000000038 13 6 0.000000122 0.000000017 -0.000000005 14 6 0.000000159 -0.000000222 -0.000000295 15 6 0.000000555 -0.000000021 -0.000000405 16 6 -0.000000051 -0.000000227 -0.000000385 17 6 -0.000000137 -0.000000614 -0.000000519 18 6 -0.000000108 -0.000000390 -0.000000316 19 6 -0.000000206 -0.000000209 0.000000117 20 6 -0.000000184 -0.000000345 -0.000000234 21 6 -0.000000389 -0.000000430 -0.000000391 22 6 -0.000000486 -0.000000412 -0.000000138 23 6 -0.000000346 -0.000000249 -0.000000094 24 6 -0.000000087 -0.000000121 -0.000000143 25 6 -0.000000144 -0.000000132 -0.000000087 26 6 0.000000192 0.000000249 0.000000094 27 6 0.000000453 0.000000479 0.000000169 28 6 0.000000591 0.000000602 0.000000238 29 6 0.000000507 0.000000546 0.000000213 30 6 0.000000377 0.000000288 0.000000032 31 6 0.000000140 0.000000167 0.000000028 32 1 -0.000000601 0.000000441 0.000000875 33 1 -0.000000288 0.000000235 0.000000582 34 1 0.000000076 0.000000059 0.000000122 35 1 0.000000144 -0.000000229 -0.000000353 36 1 -0.000000310 -0.000000783 -0.000000609 37 1 -0.000000484 -0.000000649 -0.000000373 38 1 -0.000000568 -0.000000573 -0.000000196 39 1 0.000000023 0.000000031 0.000000079 40 1 0.000000099 -0.000000034 -0.000000076 41 1 0.000000458 0.000000527 0.000000268 42 1 0.000000638 0.000000644 0.000000244 43 1 0.000000348 0.000000205 -0.000000004 44 1 -0.000000281 -0.000000097 0.000000066 45 1 -0.000000303 -0.000000140 0.000000117 46 1 0.000000560 0.000000062 -0.000000322 47 1 0.000000560 -0.000000187 -0.000000591 48 1 0.000000624 0.000000072 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000875 RMS 0.000000372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000571 RMS 0.000000103 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= 3.32D-11 DEPred=-7.83D-12 R=-4.24D+00 Trust test=-4.24D+00 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.38851259D-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= 2.32132167D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28203 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73333 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95487 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10700 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 -0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90862 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 -0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 -0.00000 0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 0.00000 -0.00000 -0.00000 2.20696 A48 2.11367 -0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A58 2.09652 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12373 A78 2.07881 0.00000 0.00000 -0.00000 -0.00000 2.07881 A79 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A80 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A84 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 A85 3.14369 0.00000 0.00000 0.00000 0.00000 3.14369 D1 -0.00060 0.00000 0.00000 -0.00000 -0.00000 -0.00060 D2 3.11414 0.00000 0.00000 0.00001 0.00001 3.11415 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11223 -0.00000 0.00000 0.00001 0.00001 -3.11222 D5 1.22001 -0.00000 0.00000 0.00001 0.00001 1.22002 D6 -0.89178 0.00000 0.00000 0.00001 0.00001 -0.89177 D7 -2.98790 0.00000 0.00000 0.00001 0.00001 -2.98789 D8 0.00234 -0.00000 0.00000 -0.00001 -0.00001 0.00233 D9 3.11247 0.00000 0.00000 0.00001 0.00001 3.11248 D10 -0.00368 0.00000 0.00000 0.00001 0.00001 -0.00367 D11 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3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000418 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-8.917417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972920 7.928255 6.664850 2 9 0 -2.016158 10.804494 2.820273 3 9 0 2.344748 9.414253 -0.075976 4 8 0 1.087842 8.427471 4.442853 5 7 0 1.127851 11.183943 5.098853 6 7 0 2.113251 10.903784 5.981179 7 7 0 2.743633 12.571571 4.596175 8 7 0 -0.486042 7.382784 6.488526 9 7 0 3.759992 4.253227 12.002156 10 6 0 3.054909 11.759096 5.639404 11 6 0 1.526639 12.177304 4.283538 12 6 0 -0.105708 10.428686 5.104398 13 6 0 -0.056811 9.192871 4.166629 14 6 0 -1.345866 8.330509 4.365780 15 6 0 -1.350979 7.105450 3.440803 16 6 0 -1.469435 7.876120 5.796973 17 6 0 -2.189778 7.237008 8.030589 18 6 0 -0.870072 7.019986 7.764932 19 6 0 2.981366 4.724836 11.288183 20 6 0 0.124260 6.439263 8.684719 21 6 0 -0.111560 6.383582 10.062100 22 6 0 0.818893 5.820957 10.917644 23 6 0 2.013419 5.307942 10.404204 24 6 0 2.263954 5.367228 9.031243 25 6 0 1.324857 5.929036 8.183003 26 6 0 0.055944 9.654894 2.717220 27 6 0 1.166459 9.314386 1.949502 28 6 0 1.262926 9.758391 0.642234 29 6 0 0.289388 10.541636 0.048764 30 6 0 -0.823595 10.889364 0.803621 31 6 0 -0.916897 10.443650 2.108421 32 1 0 3.998562 11.804380 6.164237 33 1 0 0.904199 12.576138 3.495534 34 1 0 0.953523 8.014715 5.316067 35 1 0 -2.208330 8.957907 4.130486 36 1 0 -2.739640 7.013129 8.931739 37 1 0 -1.023451 6.799399 10.475503 38 1 0 0.630571 5.783596 11.984247 39 1 0 3.191655 4.971015 8.635002 40 1 0 1.514410 5.970939 7.117708 41 1 0 1.950188 8.707167 2.381134 42 1 0 0.405463 10.868382 -0.977348 43 1 0 -1.620079 11.499970 0.395492 44 1 0 -0.926512 11.086817 4.818684 45 1 0 -0.258400 10.105037 6.133493 46 1 0 -0.459401 6.501146 3.614716 47 1 0 -2.233389 6.489500 3.626988 48 1 0 -1.363238 7.411797 2.393489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895807 0.000000 3 F 8.713468 5.416505 0.000000 4 O 4.655779 4.232945 4.793054 0.000000 5 N 5.465179 3.901372 5.602812 2.833738 0.000000 6 N 5.932142 5.201269 6.241909 3.090312 1.352036 7 N 7.649757 5.378847 5.653031 4.465278 2.188366 8 N 2.552095 5.244562 7.431886 2.784468 4.357138 9 N 9.344772 12.672411 13.210616 9.039234 10.130083 10 C 7.215373 5.880007 6.218375 4.049791 2.082438 11 C 6.631070 4.071506 5.225813 3.778778 1.345561 12 C 4.111943 3.001380 5.819801 2.422202 1.446413 13 C 4.042778 2.872116 4.880184 1.404410 2.497365 14 C 2.845142 2.993074 5.875741 2.436858 3.846915 15 C 3.701646 3.809259 5.599706 2.949525 5.052508 16 C 1.736778 4.211297 7.169754 2.945725 4.263210 17 C 1.719411 6.317001 9.540373 5.003184 5.931276 18 C 2.541084 6.331325 8.806102 4.104955 5.332749 19 C 8.190887 11.560406 12.310160 8.009587 9.135830 20 C 3.986163 7.617635 9.514773 4.782770 6.031386 21 C 4.702627 8.695747 10.862734 6.098523 7.015228 22 C 6.074933 9.921723 11.666177 6.984924 7.919306 23 C 6.761094 10.196352 11.260805 6.791602 7.966076 24 C 6.291545 9.298354 9.966263 5.639296 7.112566 25 C 4.977203 7.980686 9.022065 4.504118 6.096297 26 C 5.266791 2.371879 3.619182 2.355672 3.026409 27 C 6.425755 3.620458 2.345400 2.647565 3.662669 28 C 7.587074 4.073153 1.343352 4.030721 4.681015 29 C 7.825919 3.614678 2.347564 4.941178 5.159358 30 C 6.909542 2.344417 3.603893 4.791505 4.726937 31 C 5.596024 1.358424 4.058273 3.678795 3.697528 32 H 7.992279 6.954044 6.883899 4.779013 3.124254 33 H 6.832235 3.481836 4.982809 4.259410 2.135148 34 H 4.152547 4.778165 5.741806 0.975147 3.181443 35 H 2.840384 2.272328 6.215553 3.353161 4.125903 36 H 2.455740 7.228270 10.618631 6.066306 6.858876 37 H 4.426717 8.696482 11.380507 6.595532 7.263656 38 H 6.773529 10.779286 12.710981 8.004485 8.764684 39 H 7.115388 9.744838 9.815332 5.826425 7.440706 40 H 4.916533 7.368590 8.018414 3.656687 5.603625 41 H 6.572208 4.508162 2.587091 2.252233 3.767844 42 H 8.857822 4.504470 2.586076 5.983500 6.127123 43 H 7.341129 2.553454 4.504703 5.757970 5.456428 44 H 4.191972 2.293617 6.120156 3.357230 2.075654 45 H 3.519850 3.815283 6.768387 2.735846 2.038678 46 H 4.202111 4.644722 5.474546 2.605860 5.162424 47 H 3.441733 4.395129 6.574608 3.930897 5.958365 48 H 4.593727 3.481213 4.884388 3.352504 5.268169 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405810 6.398070 0.000000 9 N 9.121065 11.183755 7.630403 0.000000 10 C 1.317228 1.358431 5.693105 9.865081 0.000000 11 C 2.201806 1.316914 5.648033 11.285208 2.085396 12 C 2.432743 3.601248 3.367192 10.032895 3.470694 13 C 3.305901 4.409377 2.975207 10.018161 4.293876 14 C 4.603992 5.896074 2.478614 10.050286 5.722250 15 C 5.734260 6.926703 3.180196 10.370823 6.775111 16 C 4.694285 6.421769 1.299495 8.886876 5.964228 17 C 6.013433 8.036871 2.302591 7.750875 7.326239 18 C 5.212089 7.343023 1.381418 6.859046 6.510185 19 C 8.191295 10.315558 6.490325 1.156906 9.021914 20 C 5.585441 7.821924 2.466975 5.385414 6.794356 21 C 6.483511 8.736112 3.729487 4.826090 7.647412 22 C 7.202720 9.446501 4.874346 3.504855 8.253550 23 C 7.133481 9.328811 5.087712 2.591600 8.087361 24 C 6.322899 8.473635 4.253277 3.507912 7.279160 25 C 5.497064 7.681245 2.874716 4.829508 6.591857 26 C 4.055326 4.388752 4.436099 11.362571 4.686216 27 C 4.435879 4.483482 5.202364 11.549788 4.812300 28 C 5.526239 5.073473 6.548399 12.868178 5.673248 29 C 6.217007 5.551837 7.214580 13.945349 6.354964 30 C 5.952510 5.471599 6.687914 13.800535 6.259714 31 C 4.938803 4.910850 5.360956 12.573012 5.474805 32 H 2.097375 2.149941 6.306136 9.547676 1.080732 33 H 3.230636 2.143583 6.153185 12.238832 3.144724 34 H 3.183404 4.948502 1.961210 8.168773 4.305899 35 H 5.087982 6.147957 3.317776 10.941576 6.150218 36 H 6.884296 8.930826 3.344344 7.699983 8.181715 37 H 6.847176 9.059547 4.065112 5.629831 8.038624 38 H 8.028168 10.253060 5.831567 3.483622 9.046604 39 H 6.588131 8.618660 4.893817 3.489406 7.420941 40 H 5.097379 7.171992 2.528040 5.643670 6.169383 41 H 4.220431 4.524331 4.955792 10.755326 4.599022 42 H 7.165116 6.279494 8.287547 14.949270 7.182920 43 H 6.744857 6.151102 7.440586 14.702894 7.030027 44 H 3.259610 3.965346 4.086838 10.966474 4.120346 45 H 2.507174 4.178437 2.754728 9.210448 3.736047 46 H 5.621557 6.933451 3.006124 9.654303 6.640465 47 H 6.627322 7.918438 3.469809 10.538737 7.732047 48 H 6.095200 6.952804 4.188035 11.338012 6.996785 11 12 13 14 15 11 C 0.000000 12 C 2.529038 0.000000 13 C 3.380506 1.552108 0.000000 14 C 4.801654 2.546742 1.563647 0.000000 15 C 5.891909 3.919458 2.561059 1.535050 0.000000 16 C 5.455925 2.975736 2.527322 1.506668 2.481834 17 C 7.229015 4.805491 4.827539 3.916472 4.667658 18 C 6.668002 4.391120 4.281426 3.673974 4.351629 19 C 10.330564 8.961201 8.939261 8.924431 9.274584 20 C 7.366286 5.365359 5.294174 4.938756 5.488059 21 C 8.345219 6.398570 6.530825 6.145086 6.774867 22 C 9.214956 7.475284 7.596898 7.342407 7.890590 23 C 9.213448 7.668158 7.634518 7.542099 7.939721 24 C 8.334355 6.830357 6.609536 6.601393 6.880566 25 C 7.367998 5.636592 5.356574 5.241281 5.570683 26 C 3.313435 2.514659 1.525440 2.537088 3.000445 27 C 3.711301 3.579587 2.535115 3.621905 3.666180 28 C 4.379473 4.715227 3.805638 4.765442 4.658603 29 C 4.705264 5.072307 4.346934 5.118571 5.099422 30 C 4.392290 4.384549 3.843940 4.416955 4.642292 31 C 3.702372 3.103890 2.557424 3.121706 3.620393 32 H 3.128339 4.456548 5.220772 6.623076 7.623295 33 H 1.080487 2.867038 3.580559 4.883184 5.917537 34 H 4.326861 2.644623 1.931329 2.507979 3.107106 35 H 4.933349 2.744580 2.164614 1.092171 2.154603 36 H 8.153257 5.766468 5.886859 4.952380 5.664563 37 H 8.588670 6.546964 6.816523 6.306898 7.048968 38 H 10.049047 8.333743 8.556330 8.272490 8.869288 39 H 8.581265 7.288617 6.952909 7.078245 7.222952 40 H 6.822876 5.152641 4.643107 4.617559 4.797624 41 H 3.979997 3.821845 2.729825 3.865833 3.819175 42 H 5.535994 6.119008 5.429690 6.169033 6.063399 43 H 5.047527 5.061104 4.689136 5.087619 5.353330 44 H 2.737424 1.090178 2.183709 2.824573 4.234384 45 H 3.301967 1.089541 2.177438 2.730630 4.176342 46 H 6.050657 4.215427 2.777062 2.167138 1.091028 47 H 6.849816 4.714547 3.512396 2.173206 1.092111 48 H 5.885043 4.246414 2.832491 2.175837 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739096 6.607848 5.702156 0.000000 20 C 3.597708 2.533586 1.473751 4.228515 0.000000 21 C 4.718347 3.028921 2.501465 3.717648 1.398531 22 C 5.973392 4.403679 3.772249 2.452564 2.418836 23 C 6.320790 5.198289 4.267478 1.434696 2.793821 24 C 5.540148 4.932862 3.762615 2.453798 2.418187 25 C 4.158406 3.753223 2.486496 3.719713 1.397670 26 C 3.869844 6.254704 5.768851 10.311400 6.779085 27 C 4.880530 7.249789 6.575026 10.562615 7.397004 28 C 6.130259 8.536177 7.923470 11.900670 8.774665 29 C 6.575738 8.987566 8.560702 12.938564 9.562241 30 C 5.867735 8.211895 7.964553 12.743829 9.100194 31 C 4.528015 6.853820 6.612094 11.496492 7.769609 32 H 6.742781 7.914525 7.011152 8.798264 7.081492 33 H 5.746383 7.658049 7.228183 11.255352 8.074477 34 H 2.474106 4.225376 3.211219 7.113482 3.810189 35 H 2.119766 4.262938 4.330782 9.802268 5.703121 36 H 3.490692 1.079139 2.203808 6.596895 2.931257 37 H 4.821501 2.743980 2.723853 4.582883 2.157278 38 H 6.860834 5.069338 4.645772 2.670526 3.401931 39 H 6.182217 5.870253 4.631730 2.672863 3.401049 40 H 3.778543 4.019614 2.684241 4.593212 2.146478 41 H 4.904326 7.156607 6.307593 9.811106 6.943528 42 H 7.639391 10.053113 9.636628 13.957854 10.632578 43 H 6.506226 8.763110 8.656872 13.628150 9.867359 44 H 3.400057 5.170416 5.022219 9.879308 6.135969 45 H 2.558891 3.943955 3.543061 8.124868 4.482531 46 H 2.770012 4.799545 4.202635 8.595130 5.103864 47 H 2.686107 4.466807 4.388921 9.434067 5.580473 48 H 3.436652 5.700054 5.408247 10.257237 6.537434 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042188 9.084498 9.045298 7.945205 6.735499 27 C 8.719931 9.630806 9.394196 8.181420 7.095226 28 C 10.100120 11.012929 10.754803 9.521547 8.457600 29 C 10.849749 11.861607 11.730258 10.552646 9.408194 30 C 10.321264 11.431534 11.461767 10.378860 9.147458 31 C 8.966255 10.098746 10.187358 9.154963 7.893526 32 H 7.840375 8.276867 8.007610 7.257102 6.763415 33 H 9.082912 10.036307 10.088942 9.190288 8.144525 34 H 5.130285 6.017338 5.859960 4.746468 3.564726 35 H 6.797620 8.066601 8.396722 7.543987 6.170929 36 H 2.929309 4.245969 5.259980 5.268287 4.272703 37 H 1.084137 2.132386 3.384096 3.865752 3.395237 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285353 9.081962 8.713689 7.448329 6.463029 42 H 11.926866 12.928196 12.768858 11.571024 10.447701 43 H 11.040668 12.203092 12.317379 11.281509 10.017649 44 H 7.090696 8.244576 8.557840 7.787069 6.556677 45 H 5.413385 6.511682 6.812654 6.099677 4.913876 46 H 6.457830 7.445095 7.323641 6.167755 4.937624 47 H 6.776728 7.932026 8.084684 7.119801 5.807969 48 H 7.837826 8.941682 8.944248 7.835596 6.553084 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821606 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660959 5.655517 6.493250 7.263023 7.268195 33 H 3.139901 3.619118 4.026128 4.049372 3.616196 34 H 3.201537 3.615003 4.998085 5.879701 5.637723 35 H 2.758632 4.033977 4.985810 5.040560 4.088527 36 H 7.308519 8.324964 9.605877 10.026594 9.206667 37 H 8.337260 9.154975 10.520282 11.155481 10.503002 38 H 10.059569 10.651280 12.034954 12.853447 12.376989 39 H 8.172609 8.225704 9.514374 10.638536 10.605641 40 H 5.921397 6.165230 7.505984 8.506581 8.338157 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726128 3.969162 4.899091 4.952551 4.021232 45 H 3.460110 4.490115 5.708636 6.124917 5.416839 46 H 3.319217 3.651120 4.734100 5.440795 5.224113 47 H 4.011040 4.727886 5.640800 5.965559 5.414585 48 H 2.674016 3.196300 3.933209 4.245562 3.861654 31 32 33 34 35 31 C 0.000000 32 H 6.516362 0.000000 33 H 3.128575 4.158446 0.000000 34 H 4.437025 4.934898 4.911553 0.000000 35 H 2.822052 7.124890 4.814831 3.506070 0.000000 36 H 7.851657 8.718859 8.589350 5.264571 5.207348 37 H 9.126882 8.298040 9.263181 5.657314 6.806051 38 H 11.029175 9.025836 10.875281 7.038950 8.934045 39 H 9.456542 7.310996 9.459624 5.028784 8.083676 40 H 7.142083 6.411643 7.557854 2.781641 5.630654 41 H 3.363022 5.300984 4.159917 3.175950 4.518448 42 H 3.383933 8.049142 4.813713 6.931872 6.047462 43 H 2.131761 8.058550 4.140094 6.556103 4.556128 44 H 2.785549 5.155751 2.705606 3.635895 2.578552 45 H 4.092613 4.583714 3.796946 2.550762 3.021617 46 H 4.245181 7.382262 6.227289 2.679895 3.059485 47 H 4.435595 8.574544 6.849007 3.916079 2.519360 48 H 3.077761 7.890642 5.746841 3.777876 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318230 0.000000 38 H 4.710401 2.458446 0.000000 39 H 6.280011 4.949501 4.293819 0.000000 40 H 4.740655 4.289741 4.949694 2.472889 0.000000 41 H 8.232537 8.831813 10.124644 7.389921 5.487438 42 H 11.088040 12.237901 13.925109 11.616328 9.525998 43 H 9.708381 11.138131 13.116463 11.561555 9.251129 44 H 6.066266 7.098659 9.049528 8.302206 6.116847 45 H 4.852486 5.510499 7.327786 6.672227 4.604596 46 H 5.807955 6.890392 8.470653 6.393339 4.055613 47 H 5.354517 6.961475 8.862524 7.537712 5.147817 48 H 6.693439 8.112301 9.930204 8.103144 5.716220 41 42 43 44 45 41 H 0.000000 42 H 4.282105 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458675 5.951122 4.496260 0.000000 45 H 4.572974 7.182441 6.060088 1.771719 0.000000 46 H 3.492044 6.395920 6.057955 4.764044 4.401440 47 H 4.896174 6.880266 5.993624 4.925788 4.822370 48 H 3.557657 5.141870 4.557534 4.424711 4.739392 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308889 0.0724170 0.0653930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5193901269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000013 0.000025 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1285 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2811 2692. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 5 cycles NFock= 5 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 -0.000000410 -0.000000698 -0.000000585 2 9 0.000000009 -0.000000018 -0.000000202 3 9 0.000000806 0.000000786 0.000000299 4 8 0.000000467 0.000000029 0.000000262 5 7 -0.000000831 0.000000686 0.000000566 6 7 -0.000000134 0.000000115 0.000000532 7 7 -0.000000363 0.000000526 0.000000882 8 7 -0.000000268 0.000000002 -0.000000526 9 7 -0.000000372 -0.000000033 0.000000037 10 6 -0.000000337 0.000000414 0.000000742 11 6 -0.000000615 -0.000000499 0.000000302 12 6 0.000000077 -0.000000034 -0.000000054 13 6 -0.000000436 0.000000193 0.000000280 14 6 0.000000438 0.000000304 -0.000000214 15 6 0.000000127 -0.000000119 -0.000000332 16 6 0.000000303 -0.000000603 -0.000000196 17 6 -0.000000150 -0.000000514 -0.000000634 18 6 -0.000000091 -0.000000544 -0.000000138 19 6 -0.000000461 -0.000000316 0.000000002 20 6 -0.000000248 -0.000000282 -0.000000413 21 6 -0.000000365 -0.000000717 -0.000000115 22 6 -0.000000580 -0.000000376 -0.000000288 23 6 -0.000000098 -0.000000280 -0.000000015 24 6 -0.000000296 0.000000017 -0.000000098 25 6 0.000000276 -0.000000153 -0.000000121 26 6 0.000000430 0.000000162 0.000000028 27 6 0.000000511 0.000000324 0.000000285 28 6 0.000000321 0.000000719 0.000000418 29 6 0.000000611 0.000000486 0.000000017 30 6 0.000000379 0.000000270 0.000000192 31 6 0.000000232 0.000000277 -0.000000144 32 1 -0.000000525 0.000000478 0.000000914 33 1 -0.000000166 0.000000409 0.000000468 34 1 0.000000216 0.000000215 -0.000000182 35 1 0.000000064 -0.000000221 -0.000000265 36 1 -0.000000330 -0.000000724 -0.000000638 37 1 -0.000000480 -0.000000726 -0.000000281 38 1 -0.000000629 -0.000000585 -0.000000179 39 1 0.000000103 0.000000109 0.000000044 40 1 0.000000177 -0.000000029 0.000000003 41 1 0.000000418 0.000000589 0.000000306 42 1 0.000000630 0.000000655 0.000000289 43 1 0.000000287 0.000000247 0.000000044 44 1 -0.000000255 -0.000000167 0.000000049 45 1 -0.000000449 -0.000000236 0.000000014 46 1 0.000000684 0.000000078 -0.000000294 47 1 0.000000679 -0.000000175 -0.000000615 48 1 0.000000644 -0.000000041 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000914 RMS 0.000000403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000111 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= 1.41D-11 DEPred=-8.92D-11 R=-1.58D-01 Trust test=-1.58D-01 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.74315229D-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: 0.52190 0.47810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28203 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73333 -0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 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0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.166506D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972937 7.928219 6.664839 2 9 0 -2.016159 10.804507 2.820274 3 9 0 2.344737 9.414242 -0.075979 4 8 0 1.087831 8.427467 4.442850 5 7 0 1.127862 11.183925 5.098865 6 7 0 2.113242 10.903758 5.981211 7 7 0 2.743680 12.571512 4.596192 8 7 0 -0.486049 7.382794 6.488525 9 7 0 3.760022 4.253288 12.002156 10 6 0 3.054923 11.759047 5.639438 11 6 0 1.526683 12.177264 4.283541 12 6 0 -0.105709 10.428687 5.104398 13 6 0 -0.056819 9.192872 4.166629 14 6 0 -1.345879 8.330517 4.365780 15 6 0 -1.351004 7.105463 3.440796 16 6 0 -1.469445 7.876118 5.796970 17 6 0 -2.189790 7.236977 8.030577 18 6 0 -0.870079 7.019979 7.764927 19 6 0 2.981388 4.724883 11.288182 20 6 0 0.124260 6.439268 8.684714 21 6 0 -0.111573 6.383558 10.062092 22 6 0 0.818886 5.820946 10.917636 23 6 0 2.013433 5.307975 10.404202 24 6 0 2.263981 5.367289 9.031245 25 6 0 1.324876 5.929084 8.183004 26 6 0 0.055937 9.654895 2.717219 27 6 0 1.166449 9.314381 1.949500 28 6 0 1.262917 9.758386 0.642232 29 6 0 0.289383 10.541637 0.048764 30 6 0 -0.823597 10.889372 0.803622 31 6 0 -0.916900 10.443657 2.108421 32 1 0 3.998569 11.804320 6.164286 33 1 0 0.904265 12.576099 3.495520 34 1 0 0.953513 8.014716 5.316067 35 1 0 -2.208341 8.957922 4.130494 36 1 0 -2.739653 7.013084 8.931723 37 1 0 -1.023481 6.799341 10.475493 38 1 0 0.630554 5.783563 11.984237 39 1 0 3.191697 4.971109 8.635006 40 1 0 1.514440 5.971008 7.117711 41 1 0 1.950175 8.707158 2.381132 42 1 0 0.405460 10.868384 -0.977348 43 1 0 -1.620078 11.499982 0.395494 44 1 0 -0.926501 11.086830 4.818674 45 1 0 -0.258417 10.105040 6.133490 46 1 0 -0.459426 6.501156 3.614699 47 1 0 -2.233414 6.489514 3.626986 48 1 0 -1.363270 7.411814 2.393483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895828 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655783 4.232945 4.793053 0.000000 5 N 5.465203 3.901385 5.602819 2.833729 0.000000 6 N 5.932150 5.201281 6.241938 3.090314 1.352036 7 N 7.649783 5.378871 5.653025 4.465250 2.188366 8 N 2.552095 5.244561 7.431880 2.784461 4.357116 9 N 9.344774 12.672398 13.210595 9.039218 10.130025 10 C 7.215385 5.880026 6.218397 4.049778 2.082438 11 C 6.631104 4.071528 5.225793 3.778749 1.345561 12 C 4.111972 3.001380 5.819801 2.422203 1.446413 13 C 4.042789 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993074 5.875741 2.436859 3.846913 15 C 3.701628 3.809252 5.599703 2.949530 5.052507 16 C 1.736778 4.211303 7.169752 2.945723 4.263208 17 C 1.719412 6.317015 9.540371 5.003184 5.931286 18 C 2.541084 6.331330 8.806097 4.104951 5.332738 19 C 8.190888 11.560396 12.310141 8.009572 9.135777 20 C 3.986164 7.617635 9.514764 4.782762 6.031360 21 C 4.702628 8.695755 10.862734 6.098525 7.015222 22 C 6.074933 9.921726 11.666172 6.984922 7.919287 23 C 6.761095 10.196344 11.260790 6.791589 7.966029 24 C 6.291546 9.298338 9.966237 5.639271 7.112498 25 C 4.977205 7.980673 9.022042 4.504093 6.096235 26 C 5.266801 2.371879 3.619181 2.355671 3.026416 27 C 6.425759 3.620458 2.345400 2.647564 3.662675 28 C 7.587079 4.073153 1.343352 4.030720 4.681024 29 C 7.825927 3.614678 2.347564 4.941177 5.159371 30 C 6.909555 2.344417 3.603893 4.791505 4.726951 31 C 5.596039 1.358424 4.058273 3.678795 3.697541 32 H 7.992284 6.954063 6.883933 4.779003 3.124255 33 H 6.832281 3.481863 4.982761 4.259376 2.135149 34 H 4.152551 4.778165 5.741806 0.975147 3.181424 35 H 2.840387 2.272330 6.215558 3.353162 4.125903 36 H 2.455739 7.228287 10.618628 6.066307 6.858890 37 H 4.426717 8.696501 11.380517 6.595544 7.263675 38 H 6.773529 10.779294 12.710982 8.004489 8.764677 39 H 7.115390 9.744814 9.815296 5.826391 7.440618 40 H 4.916536 7.368569 8.018381 3.656647 5.603542 41 H 6.572209 4.508161 2.587091 2.252232 3.767844 42 H 8.857830 4.504470 2.586076 5.983499 6.127136 43 H 7.341145 2.553453 4.504704 5.757970 5.456443 44 H 4.192022 2.293614 6.120145 3.357229 2.075654 45 H 3.519872 3.815273 6.768391 2.735854 2.038678 46 H 4.202095 4.644713 5.474532 2.605861 5.162418 47 H 3.441703 4.395128 6.574606 3.930898 5.958364 48 H 4.593711 3.481203 4.884391 3.352514 5.268173 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405777 6.398036 0.000000 9 N 9.120987 11.183653 7.630403 0.000000 10 C 1.317228 1.358431 5.693068 9.864976 0.000000 11 C 2.201806 1.316914 5.648007 11.285132 2.085396 12 C 2.432743 3.601248 3.367185 10.032871 3.470694 13 C 3.305905 4.409368 2.975201 10.018146 4.293875 14 C 4.603987 5.896068 2.478615 10.050286 5.722244 15 C 5.734262 6.926693 3.180206 10.370842 6.775106 16 C 4.694273 6.421761 1.299494 8.886875 5.964215 17 C 6.013425 8.036877 2.302590 7.750877 7.326232 18 C 5.212062 7.343000 1.381418 6.859046 6.510154 19 C 8.191222 10.315465 6.490325 1.156906 9.021817 20 C 5.585396 7.821879 2.466975 5.385415 6.794302 21 C 6.483487 8.736092 3.729489 4.826090 7.647382 22 C 7.202682 9.446461 4.874347 3.504855 8.253501 23 C 7.133414 9.328730 5.087712 2.591600 8.087274 24 C 6.322810 8.473526 4.253275 3.507912 7.279046 25 C 5.496981 7.681151 2.874714 4.829508 6.591757 26 C 4.055343 4.388754 4.436095 11.362554 4.686228 27 C 4.435902 4.483474 5.202358 11.549769 4.812314 28 C 5.526267 5.073474 6.548394 12.868158 5.673270 29 C 6.217034 5.551852 7.214576 13.945330 6.354993 30 C 5.952534 5.471622 6.687911 13.800519 6.259742 31 C 4.938822 4.910868 5.360954 12.572997 5.474825 32 H 2.097375 2.149941 6.306094 9.547550 1.080732 33 H 3.230636 2.143583 6.153167 12.238765 3.144724 34 H 3.183387 4.948465 1.961204 8.168758 4.305869 35 H 5.087977 6.147960 3.317774 10.941571 6.150216 36 H 6.884291 8.930839 3.344343 7.699987 8.181712 37 H 6.847178 9.059560 4.065116 5.629830 8.038625 38 H 8.028143 10.253036 5.831569 3.483623 9.046571 39 H 6.588021 8.618519 4.893815 3.489406 7.420797 40 H 5.097276 7.171872 2.528037 5.643669 6.169260 41 H 4.220451 4.524309 4.955785 10.755306 4.599027 42 H 7.165146 6.279512 8.287544 14.949251 7.182952 43 H 6.744879 6.151132 7.440584 14.702879 7.030057 44 H 3.259608 3.965350 4.086843 10.966458 4.120347 45 H 2.507171 4.178439 2.754722 9.210434 3.736047 46 H 5.621557 6.933429 3.006139 9.654330 6.640454 47 H 6.627318 7.918429 3.469818 10.538759 7.732040 48 H 6.095211 6.952801 4.188045 11.338033 6.996791 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380494 1.552108 0.000000 14 C 4.801649 2.546742 1.563647 0.000000 15 C 5.891899 3.919458 2.561059 1.535051 0.000000 16 C 5.455924 2.975743 2.527324 1.506669 2.481832 17 C 7.229031 4.805511 4.827545 3.916472 4.667649 18 C 6.667991 4.391124 4.281426 3.673975 4.351632 19 C 10.330495 8.961179 8.939248 8.924431 9.274602 20 C 7.366255 5.365354 5.294169 4.938757 5.488069 21 C 8.345212 6.398581 6.530829 6.145089 6.774872 22 C 9.214932 7.475286 7.596898 7.342409 7.890599 23 C 9.213390 7.668141 7.634507 7.542100 7.939737 24 C 8.334270 6.830323 6.609515 6.601391 6.880588 25 C 7.367923 5.636561 5.356554 5.241279 5.570704 26 C 3.313428 2.514658 1.525440 2.537088 3.000441 27 C 3.711282 3.579587 2.535115 3.621904 3.666177 28 C 4.379460 4.715227 3.805638 4.765442 4.658599 29 C 4.705265 5.072306 4.346934 5.118571 5.099417 30 C 4.392302 4.384548 3.843940 4.416955 4.642285 31 C 3.702383 3.103890 2.557425 3.121707 3.620388 32 H 3.128339 4.456548 5.220772 6.623069 7.623292 33 H 1.080487 2.867039 3.580544 4.883182 5.917524 34 H 4.326828 2.644620 1.931329 2.507982 3.107118 35 H 4.933354 2.744576 2.164613 1.092171 2.154603 36 H 8.153280 5.766492 5.886866 4.952380 5.664553 37 H 8.588694 6.546994 6.816538 6.306903 7.048967 38 H 10.049038 8.333754 8.556335 8.272493 8.869294 39 H 8.581153 7.288570 6.952880 7.078242 7.222979 40 H 6.822777 5.152594 4.643076 4.617557 4.797652 41 H 3.979967 3.821845 2.729825 3.865832 3.819175 42 H 5.535997 6.119008 5.429690 6.169033 6.063393 43 H 5.047546 5.061103 4.689136 5.087619 5.353323 44 H 2.737430 1.090178 2.183709 2.824580 4.234387 45 H 3.301970 1.089541 2.177438 2.730623 4.176340 46 H 6.050635 4.215427 2.777059 2.167138 1.091028 47 H 6.849810 4.714548 3.512396 2.173207 1.092111 48 H 5.885036 4.246415 2.832494 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403679 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540147 4.932864 3.762615 2.453798 2.418187 25 C 4.158405 3.753225 2.486497 3.719713 1.397670 26 C 3.869845 6.254709 5.768851 10.311386 6.779080 27 C 4.880529 7.249790 6.575022 10.562598 7.396996 28 C 6.130258 8.536178 7.923467 11.900653 8.774657 29 C 6.575739 8.987571 8.560701 12.938548 9.562235 30 C 5.867738 8.211903 7.964555 12.743815 9.100191 31 C 4.528019 6.853829 6.612097 11.496479 7.769606 32 H 6.742764 7.914509 7.011112 8.798147 7.081427 33 H 5.746390 7.658077 7.228181 11.255292 8.074456 34 H 2.474106 4.225376 3.211215 7.113469 3.810181 35 H 2.119766 4.262938 4.330782 9.802265 5.703119 36 H 3.490692 1.079139 2.203808 6.596899 2.931258 37 H 4.821505 2.743978 2.723854 4.582883 2.157278 38 H 6.860835 5.069337 4.645772 2.670527 3.401931 39 H 6.182215 5.870256 4.631731 2.672863 3.401049 40 H 3.778541 4.019618 2.684243 4.593211 2.146479 41 H 4.904322 7.156604 6.307587 9.811088 6.943518 42 H 7.639392 10.053117 9.636627 13.957838 10.632572 43 H 6.506230 8.763121 8.656874 13.628137 9.867356 44 H 3.400077 5.170454 5.022238 9.879296 6.135976 45 H 2.558893 3.943974 3.543067 8.124855 4.482530 46 H 2.770012 4.799539 4.202643 8.595155 5.103879 47 H 2.686103 4.466791 4.388921 9.434087 5.580481 48 H 3.436651 5.700046 5.408251 10.257257 6.537444 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042192 9.084498 9.045286 7.945184 6.735479 27 C 8.719932 9.630803 9.394182 8.181395 7.095203 28 C 10.100121 11.012926 10.754789 9.521523 8.457578 29 C 10.849752 11.861606 11.730246 10.552625 9.408175 30 C 10.321269 11.431535 11.461757 10.378840 9.147441 31 C 8.966261 10.098747 10.187348 9.154944 7.893509 32 H 7.840333 8.276804 8.007506 7.256970 6.763302 33 H 9.082916 10.036294 10.088893 9.190213 8.144460 34 H 5.130286 6.017336 5.859948 4.746446 3.564702 35 H 6.797620 8.066599 8.396720 7.543982 6.170925 36 H 2.929307 4.245969 5.259983 5.268292 4.272708 37 H 1.084137 2.132385 3.384096 3.865751 3.395237 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141938 1.082839 41 H 8.285353 9.081957 8.713673 7.448302 6.463003 42 H 11.926869 12.928194 12.768845 11.571002 10.447682 43 H 11.040675 12.203093 12.317370 11.281491 10.017633 44 H 7.090720 8.244590 8.557833 7.787046 6.556658 45 H 5.413400 6.511690 6.812644 6.099653 4.913852 46 H 6.457841 7.445110 7.323665 6.167785 4.937652 47 H 6.776727 7.932031 8.084702 7.119829 5.807995 48 H 7.837832 8.941692 8.944265 7.835618 6.553103 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660975 5.655539 6.493282 7.263059 7.268227 33 H 3.139880 3.619078 4.026089 4.049351 3.616196 34 H 3.201537 3.615003 4.998084 5.879701 5.637723 35 H 2.758636 4.033981 4.985814 5.040566 4.088532 36 H 7.308525 8.324965 9.605879 10.026600 9.206677 37 H 8.337274 9.154986 10.520294 11.155495 10.503018 38 H 10.059573 10.651282 12.034956 12.853450 12.376995 39 H 8.172579 8.225670 9.514339 10.638504 10.605612 40 H 5.921367 6.165197 7.505952 8.506552 8.338132 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726121 3.969153 4.899080 4.952540 4.021221 45 H 3.460110 4.490118 5.708638 6.124916 5.416835 46 H 3.319207 3.651108 4.734086 5.440781 5.224099 47 H 4.011039 4.727885 5.640798 5.965558 5.414584 48 H 2.674016 3.196304 3.933210 4.245558 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516385 0.000000 33 H 3.128577 4.158446 0.000000 34 H 4.437025 4.934870 4.911520 0.000000 35 H 2.822057 7.124887 4.814842 3.506072 0.000000 36 H 7.851669 8.718846 8.589387 5.264571 5.207349 37 H 9.126899 8.298030 9.263215 5.657324 6.806054 38 H 11.029181 9.025789 10.875283 7.038951 8.934045 39 H 9.456515 7.310832 9.459521 5.028755 8.083670 40 H 7.142058 6.411509 7.557765 2.781601 5.630650 41 H 3.363022 5.300998 4.159867 3.175949 4.518451 42 H 3.383933 8.049183 4.813694 6.931872 6.047468 43 H 2.131760 8.058584 4.140108 6.556103 4.556133 44 H 2.785540 5.155751 2.705616 3.635896 2.578556 45 H 4.092608 4.583713 3.796952 2.550767 3.021601 46 H 4.245170 7.382253 6.227262 2.679909 3.059485 47 H 4.435594 8.574535 6.849002 3.916087 2.519363 48 H 3.077755 7.890651 5.746828 3.777892 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318223 0.000000 38 H 4.710400 2.458444 0.000000 39 H 6.280018 4.949500 4.293819 0.000000 40 H 4.740662 4.289741 4.949694 2.472888 0.000000 41 H 8.232534 8.831822 10.124645 7.389884 5.487400 42 H 11.088045 12.237914 13.925112 11.616296 9.525970 43 H 9.708393 11.138147 13.116469 11.561528 9.251106 44 H 6.066308 7.098702 9.049550 8.302168 6.116813 45 H 4.852508 5.510531 7.327801 6.672190 4.604556 46 H 5.807947 6.890397 8.470665 6.393374 4.055650 47 H 5.354497 6.961464 8.862524 7.537749 5.147856 48 H 6.693429 8.112302 9.930211 8.103171 5.716246 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458667 5.951110 4.496250 0.000000 45 H 4.572980 7.182440 6.060081 1.771719 0.000000 46 H 3.492035 6.395905 6.057942 4.764045 4.401443 47 H 4.896173 6.880265 5.993623 4.925795 4.822365 48 H 3.557666 5.141866 4.557524 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308884 0.0724174 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5203754571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000013 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1401 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000121 -0.000000548 -0.000000522 2 9 0.000000039 -0.000000058 -0.000000203 3 9 0.000000756 0.000000820 0.000000358 4 8 0.000000340 0.000000201 0.000000055 5 7 -0.000000576 0.000000475 0.000000218 6 7 -0.000000022 -0.000000097 0.000000691 7 7 -0.000000660 0.000000330 0.000000712 8 7 -0.000000033 -0.000000283 -0.000000374 9 7 -0.000000450 -0.000000152 0.000000043 10 6 -0.000000527 0.000000550 0.000000744 11 6 -0.000000215 0.000000315 0.000000512 12 6 -0.000000255 -0.000000178 -0.000000008 13 6 -0.000000098 0.000000062 0.000000172 14 6 0.000000247 -0.000000098 -0.000000241 15 6 0.000000367 -0.000000053 -0.000000401 16 6 -0.000000038 -0.000000247 -0.000000359 17 6 -0.000000142 -0.000000537 -0.000000616 18 6 -0.000000202 -0.000000464 -0.000000071 19 6 -0.000000100 -0.000000315 0.000000225 20 6 -0.000000223 -0.000000293 -0.000000316 21 6 -0.000000388 -0.000000511 -0.000000268 22 6 -0.000000639 -0.000000339 -0.000000144 23 6 -0.000000316 -0.000000241 -0.000000104 24 6 -0.000000148 -0.000000078 -0.000000268 25 6 0.000000078 -0.000000177 -0.000000114 26 6 0.000000323 0.000000202 0.000000078 27 6 0.000000512 0.000000414 0.000000188 28 6 0.000000467 0.000000664 0.000000337 29 6 0.000000534 0.000000514 0.000000132 30 6 0.000000382 0.000000288 0.000000081 31 6 0.000000173 0.000000252 -0.000000080 32 1 -0.000000564 0.000000440 0.000000892 33 1 -0.000000238 0.000000308 0.000000597 34 1 0.000000108 0.000000115 -0.000000001 35 1 0.000000120 -0.000000252 -0.000000287 36 1 -0.000000306 -0.000000748 -0.000000641 37 1 -0.000000459 -0.000000670 -0.000000321 38 1 -0.000000583 -0.000000562 -0.000000163 39 1 0.000000070 0.000000017 0.000000057 40 1 0.000000134 -0.000000059 -0.000000057 41 1 0.000000446 0.000000547 0.000000297 42 1 0.000000633 0.000000646 0.000000270 43 1 0.000000321 0.000000215 0.000000019 44 1 -0.000000269 -0.000000145 0.000000107 45 1 -0.000000351 -0.000000156 0.000000095 46 1 0.000000622 0.000000059 -0.000000309 47 1 0.000000620 -0.000000174 -0.000000605 48 1 0.000000630 0.000000007 -0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000892 RMS 0.000000375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000106 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= -7.91D-11 DEPred=-5.17D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.61337134D-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: 0.51763 0.48237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 0.00000 2.95486 R22 2.88266 0.00000 -0.00000 0.00000 -0.00000 2.88266 R23 2.90083 0.00000 -0.00000 0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 0.00000 -0.00000 2.06390 R26 2.06174 0.00000 -0.00000 0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 0.00000 2.06379 R28 2.06220 0.00000 -0.00000 0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 0.00000 -0.00000 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-0.00000 -0.00000 -0.00042 D98 -3.13546 0.00000 0.00000 -0.00000 0.00000 -3.13546 D99 3.13864 -0.00000 -0.00000 -0.00000 -0.00000 3.13864 D100 0.00360 0.00000 -0.00000 0.00000 -0.00000 0.00360 D101 -3.12467 0.00000 -0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 -0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D109 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 -0.00000 0.00000 -0.00000 0.00089 D111 0.00492 0.00000 -0.00000 0.00000 -0.00000 0.00492 D112 -3.13655 0.00000 -0.00000 0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00027 D116 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D120 0.00144 0.00000 -0.00000 0.00000 -0.00000 0.00144 D121 3.13850 0.00000 -0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 -0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 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=-2.905646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972929 7.928237 6.664844 2 9 0 -2.016158 10.804500 2.820273 3 9 0 2.344744 9.414248 -0.075977 4 8 0 1.087836 8.427469 4.442852 5 7 0 1.127856 11.183934 5.098860 6 7 0 2.113246 10.903770 5.981195 7 7 0 2.743655 12.571542 4.596185 8 7 0 -0.486046 7.382788 6.488525 9 7 0 3.760008 4.253258 12.002155 10 6 0 3.054915 11.759072 5.639423 11 6 0 1.526661 12.177282 4.283539 12 6 0 -0.105709 10.428687 5.104398 13 6 0 -0.056815 9.192872 4.166629 14 6 0 -1.345873 8.330513 4.365780 15 6 0 -1.350992 7.105457 3.440799 16 6 0 -1.469441 7.876118 5.796971 17 6 0 -2.189784 7.236993 8.030583 18 6 0 -0.870075 7.019982 7.764930 19 6 0 2.981377 4.724859 11.288182 20 6 0 0.124260 6.439266 8.684717 21 6 0 -0.111565 6.383572 10.062096 22 6 0 0.818891 5.820953 10.917640 23 6 0 2.013427 5.307958 10.404202 24 6 0 2.263967 5.367257 9.031243 25 6 0 1.324866 5.929059 8.183003 26 6 0 0.055941 9.654894 2.717220 27 6 0 1.166454 9.314384 1.949501 28 6 0 1.262922 9.758388 0.642233 29 6 0 0.289386 10.541636 0.048764 30 6 0 -0.823595 10.889368 0.803621 31 6 0 -0.916899 10.443653 2.108421 32 1 0 3.998564 11.804351 6.164264 33 1 0 0.904233 12.576116 3.495526 34 1 0 0.953518 8.014716 5.316067 35 1 0 -2.208336 8.957915 4.130490 36 1 0 -2.739646 7.013108 8.931731 37 1 0 -1.023464 6.799373 10.475498 38 1 0 0.630565 5.783583 11.984242 39 1 0 3.191675 4.971059 8.635003 40 1 0 1.514424 5.970971 7.117708 41 1 0 1.950182 8.707164 2.381134 42 1 0 0.405462 10.868383 -0.977348 43 1 0 -1.620078 11.499975 0.395492 44 1 0 -0.926507 11.086824 4.818678 45 1 0 -0.258410 10.105039 6.133491 46 1 0 -0.459413 6.501152 3.614706 47 1 0 -2.233401 6.489507 3.626987 48 1 0 -1.363255 7.411806 2.393486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895818 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655781 4.232945 4.793054 0.000000 5 N 5.465191 3.901379 5.602815 2.833733 0.000000 6 N 5.932146 5.201276 6.241923 3.090312 1.352036 7 N 7.649769 5.378859 5.653028 4.465264 2.188366 8 N 2.552095 5.244562 7.431883 2.784464 4.357127 9 N 9.344774 12.672404 13.210603 9.039225 10.130053 10 C 7.215379 5.880017 6.218386 4.049784 2.082438 11 C 6.631087 4.071517 5.225800 3.778762 1.345561 12 C 4.111958 3.001380 5.819801 2.422202 1.446413 13 C 4.042784 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993073 5.875741 2.436859 3.846914 15 C 3.701637 3.809255 5.599705 2.949528 5.052507 16 C 1.736778 4.211301 7.169753 2.945724 4.263209 17 C 1.719412 6.317008 9.540372 5.003183 5.931280 18 C 2.541084 6.331328 8.806099 4.104952 5.332743 19 C 8.190888 11.560401 12.310149 8.009579 9.135803 20 C 3.986163 7.617635 9.514768 4.782765 6.031372 21 C 4.702628 8.695751 10.862733 6.098522 7.015223 22 C 6.074933 9.921724 11.666173 6.984922 7.919294 23 C 6.761094 10.196348 11.260796 6.791594 7.966052 24 C 6.291545 9.298346 9.966249 5.639283 7.112533 25 C 4.977204 7.980680 9.022053 4.504105 6.096266 26 C 5.266796 2.371879 3.619181 2.355672 3.026413 27 C 6.425758 3.620458 2.345400 2.647564 3.662672 28 C 7.587077 4.073153 1.343352 4.030720 4.681019 29 C 7.825923 3.614678 2.347564 4.941178 5.159364 30 C 6.909549 2.344417 3.603893 4.791505 4.726945 31 C 5.596032 1.358424 4.058273 3.678795 3.697535 32 H 7.992281 6.954054 6.883917 4.779008 3.124255 33 H 6.832258 3.481849 4.982782 4.259391 2.135149 34 H 4.152549 4.778166 5.741806 0.975147 3.181433 35 H 2.840386 2.272329 6.215556 3.353162 4.125903 36 H 2.455740 7.228279 10.618629 6.066306 6.858882 37 H 4.426718 8.696491 11.380510 6.595537 7.263663 38 H 6.773529 10.779290 12.710980 8.004486 8.764678 39 H 7.115389 9.744827 9.815313 5.826408 7.440663 40 H 4.916534 7.368580 8.018397 3.656667 5.603585 41 H 6.572208 4.508162 2.587091 2.252232 3.767843 42 H 8.857826 4.504470 2.586076 5.983499 6.127130 43 H 7.341137 2.553453 4.504704 5.757970 5.456436 44 H 4.191998 2.293615 6.120149 3.357229 2.075654 45 H 3.519860 3.815278 6.768389 2.735851 2.038679 46 H 4.202103 4.644716 5.474538 2.605860 5.162420 47 H 3.441718 4.395128 6.574608 3.930898 5.958364 48 H 4.593719 3.481207 4.884391 3.352510 5.268171 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405793 6.398053 0.000000 9 N 9.121024 11.183703 7.630403 0.000000 10 C 1.317228 1.358431 5.693087 9.865027 0.000000 11 C 2.201807 1.316914 5.648020 11.285168 2.085396 12 C 2.432743 3.601248 3.367189 10.032883 3.470694 13 C 3.305902 4.409373 2.975204 10.018153 4.293876 14 C 4.603989 5.896071 2.478614 10.050286 5.722247 15 C 5.734261 6.926698 3.180201 10.370833 6.775109 16 C 4.694279 6.421765 1.299494 8.886876 5.964222 17 C 6.013428 8.036873 2.302591 7.750876 7.326235 18 C 5.212075 7.343011 1.381418 6.859046 6.510169 19 C 8.191257 10.315510 6.490325 1.156906 9.021864 20 C 5.585418 7.821901 2.466975 5.385415 6.794328 21 C 6.483496 8.736100 3.729488 4.826090 7.647394 22 C 7.202699 9.446479 4.874346 3.504855 8.253523 23 C 7.133446 9.328769 5.087712 2.591600 8.087316 24 C 6.322854 8.473580 4.253276 3.507912 7.279103 25 C 5.497022 7.681198 2.874715 4.829508 6.591807 26 C 4.055334 4.388753 4.436097 11.362562 4.686222 27 C 4.435890 4.483478 5.202360 11.549777 4.812307 28 C 5.526252 5.073474 6.548396 12.868166 5.673259 29 C 6.217020 5.551845 7.214578 13.945338 6.354979 30 C 5.952522 5.471611 6.687912 13.800526 6.259728 31 C 4.938812 4.910859 5.360955 12.573004 5.474815 32 H 2.097375 2.149941 6.306115 9.547612 1.080732 33 H 3.230636 2.143583 6.153176 12.238797 3.144724 34 H 3.183394 4.948483 1.961207 8.168765 4.305883 35 H 5.087979 6.147958 3.317775 10.941573 6.150216 36 H 6.884292 8.930831 3.344343 7.699986 8.181712 37 H 6.847174 9.059550 4.065114 5.629831 8.038620 38 H 8.028152 10.253045 5.831568 3.483623 9.046584 39 H 6.588077 8.618591 4.893816 3.489406 7.420871 40 H 5.097328 7.171933 2.528039 5.643669 6.169324 41 H 4.220439 4.524320 4.955788 10.755314 4.599024 42 H 7.165131 6.279504 8.287545 14.949259 7.182936 43 H 6.744868 6.151117 7.440585 14.702886 7.030042 44 H 3.259609 3.965347 4.086841 10.966466 4.120346 45 H 2.507173 4.178438 2.754726 9.210441 3.736047 46 H 5.621556 6.933440 3.006131 9.654317 6.640460 47 H 6.627319 7.918434 3.469813 10.538747 7.732044 48 H 6.095206 6.952803 4.188040 11.338023 6.996789 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380499 1.552108 0.000000 14 C 4.801650 2.546742 1.563647 0.000000 15 C 5.891903 3.919458 2.561059 1.535051 0.000000 16 C 5.455925 2.975740 2.527323 1.506669 2.481833 17 C 7.229022 4.805501 4.827542 3.916472 4.667654 18 C 6.667996 4.391122 4.281426 3.673975 4.351631 19 C 10.330529 8.961190 8.939254 8.924431 9.274594 20 C 7.366269 5.365356 5.294171 4.938757 5.488064 21 C 8.345213 6.398574 6.530826 6.145088 6.774870 22 C 9.214942 7.475284 7.596897 7.342408 7.890595 23 C 9.213418 7.668149 7.634511 7.542100 7.939729 24 C 8.334312 6.830340 6.609526 6.601392 6.880577 25 C 7.367960 5.636577 5.356564 5.241280 5.570693 26 C 3.313430 2.514658 1.525440 2.537088 3.000443 27 C 3.711289 3.579587 2.535115 3.621905 3.666179 28 C 4.379465 4.715227 3.805638 4.765442 4.658601 29 C 4.705263 5.072306 4.346934 5.118571 5.099419 30 C 4.392295 4.384549 3.843940 4.416954 4.642288 31 C 3.702377 3.103890 2.557424 3.121706 3.620390 32 H 3.128339 4.456548 5.220773 6.623073 7.623295 33 H 1.080487 2.867038 3.580550 4.883182 5.917529 34 H 4.326843 2.644621 1.931329 2.507981 3.107113 35 H 4.933351 2.744577 2.164613 1.092171 2.154603 36 H 8.153267 5.766479 5.886862 4.952380 5.664558 37 H 8.588679 6.546977 6.816529 6.306900 7.048968 38 H 10.049040 8.333747 8.556332 8.272492 8.869292 39 H 8.581209 7.288594 6.952895 7.078243 7.222965 40 H 6.822827 5.152619 4.643092 4.617558 4.797638 41 H 3.979979 3.821844 2.729825 3.865833 3.819176 42 H 5.535994 6.119008 5.429690 6.169033 6.063396 43 H 5.047536 5.061103 4.689135 5.087619 5.353325 44 H 2.737427 1.090178 2.183709 2.824576 4.234386 45 H 3.301969 1.089541 2.177438 2.730626 4.176341 46 H 6.050644 4.215426 2.777060 2.167138 1.091028 47 H 6.849812 4.714547 3.512396 2.173207 1.092111 48 H 5.885039 4.246415 2.832493 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718348 3.028921 2.501465 3.717648 1.398531 22 C 5.973392 4.403679 3.772249 2.452564 2.418836 23 C 6.320790 5.198290 4.267478 1.434696 2.793821 24 C 5.540148 4.932863 3.762615 2.453798 2.418187 25 C 4.158406 3.753224 2.486497 3.719713 1.397670 26 C 3.869845 6.254707 5.768851 10.311392 6.779082 27 C 4.880530 7.249789 6.575024 10.562605 7.396999 28 C 6.130258 8.536178 7.923468 11.900660 8.774660 29 C 6.575739 8.987569 8.560701 12.938555 9.562237 30 C 5.867736 8.211899 7.964554 12.743822 9.100192 31 C 4.528017 6.853825 6.612095 11.496485 7.769607 32 H 6.742773 7.914516 7.011131 8.798205 7.081458 33 H 5.746386 7.658063 7.228181 11.255321 8.074466 34 H 2.474107 4.225375 3.211217 7.113474 3.810185 35 H 2.119766 4.262938 4.330782 9.802267 5.703120 36 H 3.490692 1.079139 2.203808 6.596897 2.931258 37 H 4.821503 2.743979 2.723854 4.582883 2.157278 38 H 6.860835 5.069338 4.645772 2.670527 3.401931 39 H 6.182216 5.870254 4.631730 2.672863 3.401049 40 H 3.778542 4.019616 2.684242 4.593212 2.146478 41 H 4.904324 7.156605 6.307589 9.811096 6.943522 42 H 7.639391 10.053115 9.636628 13.957845 10.632574 43 H 6.506228 8.763115 8.656873 13.628143 9.867357 44 H 3.400068 5.170435 5.022229 9.879303 6.135973 45 H 2.558892 3.943964 3.543063 8.124862 4.482530 46 H 2.770012 4.799543 4.202640 8.595143 5.103872 47 H 2.686104 4.466799 4.388921 9.434076 5.580476 48 H 3.436651 5.700050 5.408249 10.257247 6.537440 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042189 9.084497 9.045291 7.945194 6.735488 27 C 8.719930 9.630803 9.394188 8.181407 7.095214 28 C 10.100119 11.012926 10.754795 9.521534 8.457589 29 C 10.849750 11.861605 11.730251 10.552635 9.408184 30 C 10.321266 11.431534 11.461761 10.378849 9.147449 31 C 8.966257 10.098746 10.187353 9.154954 7.893517 32 H 7.840351 8.276832 8.007557 7.257037 6.763359 33 H 9.082912 10.036299 10.088917 9.190250 8.144492 34 H 5.130284 6.017336 5.859954 4.746456 3.564714 35 H 6.797620 8.066600 8.396721 7.543984 6.170927 36 H 2.929309 4.245969 5.259982 5.268290 4.272706 37 H 1.084137 2.132386 3.384096 3.865752 3.395237 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285352 9.081958 8.713680 7.448314 6.463015 42 H 11.926867 12.928194 12.768850 11.571012 10.447691 43 H 11.040671 12.203092 12.317374 11.281500 10.017641 44 H 7.090708 8.244583 8.557837 7.787058 6.556668 45 H 5.413392 6.511685 6.812649 6.099666 4.913865 46 H 6.457836 7.445104 7.323653 6.167770 4.937638 47 H 6.776727 7.932028 8.084692 7.119814 5.807981 48 H 7.837829 8.941687 8.944257 7.835607 6.553094 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821606 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660968 5.655528 6.493267 7.263042 7.268212 33 H 3.139889 3.619095 4.026106 4.049359 3.616194 34 H 3.201537 3.615003 4.998084 5.879701 5.637723 35 H 2.758634 4.033980 4.985813 5.040563 4.088529 36 H 7.308522 8.324964 9.605878 10.026597 9.206672 37 H 8.337266 9.154979 10.520287 11.155487 10.503009 38 H 10.059570 10.651279 12.034954 12.853447 12.376991 39 H 8.172594 8.225686 9.514356 10.638520 10.605626 40 H 5.921382 6.165214 7.505968 8.506566 8.338145 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726124 3.969156 4.899084 4.952545 4.021226 45 H 3.460110 4.490117 5.708637 6.124917 5.416837 46 H 3.319211 3.651114 4.734092 5.440787 5.224105 47 H 4.011040 4.727887 5.640800 5.965559 5.414585 48 H 2.674017 3.196304 3.933210 4.245561 3.861650 31 32 33 34 35 31 C 0.000000 32 H 6.516374 0.000000 33 H 3.128575 4.158446 0.000000 34 H 4.437025 4.934884 4.911535 0.000000 35 H 2.822055 7.124888 4.814836 3.506071 0.000000 36 H 7.851663 8.718851 8.589368 5.264571 5.207348 37 H 9.126890 8.298031 9.263196 5.657318 6.806052 38 H 11.029177 9.025808 10.875280 7.038949 8.934045 39 H 9.456528 7.310916 9.459572 5.028770 8.083673 40 H 7.142071 6.411578 7.557810 2.781622 5.630652 41 H 3.363022 5.300991 4.159889 3.175950 4.518451 42 H 3.383933 8.049163 4.813702 6.931872 6.047465 43 H 2.131760 8.058567 4.140101 6.556103 4.556131 44 H 2.785544 5.155751 2.705611 3.635896 2.578554 45 H 4.092611 4.583714 3.796950 2.550765 3.021608 46 H 4.245174 7.382258 6.227273 2.679903 3.059485 47 H 4.435594 8.574540 6.849004 3.916083 2.519362 48 H 3.077758 7.890648 5.746834 3.777886 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318228 0.000000 38 H 4.710401 2.458445 0.000000 39 H 6.280014 4.949500 4.293819 0.000000 40 H 4.740658 4.289741 4.949694 2.472888 0.000000 41 H 8.232535 8.831816 10.124643 7.389902 5.487419 42 H 11.088043 12.237906 13.925109 11.616311 9.525984 43 H 9.708387 11.138138 13.116465 11.561541 9.251118 44 H 6.066287 7.098680 9.049539 8.302188 6.116832 45 H 4.852496 5.510513 7.327792 6.672210 4.604578 46 H 5.807952 6.890396 8.470660 6.393356 4.055631 47 H 5.354507 6.961470 8.862524 7.537729 5.147835 48 H 6.693434 8.112303 9.930208 8.103158 5.716233 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458670 5.951115 4.496254 0.000000 45 H 4.572977 7.182441 6.060084 1.771719 0.000000 46 H 3.492040 6.395911 6.057947 4.764043 4.401441 47 H 4.896174 6.880266 5.993623 4.925792 4.822367 48 H 3.557664 5.141868 4.557528 4.424710 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308886 0.0724172 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5199554795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000005 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 70. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2868 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 70. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1104 312. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 -0.000000350 -0.000000613 -0.000000531 2 9 0.000000019 -0.000000023 -0.000000207 3 9 0.000000798 0.000000786 0.000000311 4 8 0.000000351 0.000000131 0.000000124 5 7 -0.000000465 0.000000077 0.000000457 6 7 -0.000000502 0.000000512 0.000000515 7 7 0.000000104 0.000000323 0.000000671 8 7 -0.000000144 -0.000000060 -0.000000359 9 7 -0.000000394 -0.000000089 0.000000057 10 6 -0.000000459 0.000000390 0.000000769 11 6 -0.000000835 -0.000000020 0.000000809 12 6 0.000000075 0.000000019 -0.000000028 13 6 -0.000000218 0.000000123 0.000000185 14 6 0.000000282 -0.000000005 -0.000000289 15 6 0.000000303 -0.000000064 -0.000000370 16 6 0.000000282 -0.000000433 -0.000000157 17 6 -0.000000207 -0.000000588 -0.000000622 18 6 -0.000000081 -0.000000438 -0.000000348 19 6 -0.000000371 -0.000000230 0.000000004 20 6 -0.000000240 -0.000000316 -0.000000287 21 6 -0.000000393 -0.000000618 -0.000000178 22 6 -0.000000530 -0.000000443 -0.000000225 23 6 -0.000000207 -0.000000280 -0.000000001 24 6 -0.000000146 -0.000000011 -0.000000079 25 6 0.000000175 -0.000000150 -0.000000171 26 6 0.000000368 0.000000155 0.000000060 27 6 0.000000463 0.000000391 0.000000236 28 6 0.000000386 0.000000685 0.000000412 29 6 0.000000576 0.000000505 0.000000083 30 6 0.000000374 0.000000311 0.000000109 31 6 0.000000236 0.000000197 -0.000000069 32 1 -0.000000571 0.000000470 0.000000857 33 1 -0.000000276 0.000000421 0.000000402 34 1 0.000000128 0.000000150 -0.000000067 35 1 0.000000095 -0.000000249 -0.000000280 36 1 -0.000000333 -0.000000771 -0.000000638 37 1 -0.000000500 -0.000000749 -0.000000324 38 1 -0.000000629 -0.000000606 -0.000000206 39 1 0.000000083 0.000000117 0.000000053 40 1 0.000000155 -0.000000005 -0.000000008 41 1 0.000000426 0.000000547 0.000000284 42 1 0.000000630 0.000000653 0.000000268 43 1 0.000000307 0.000000246 0.000000021 44 1 -0.000000273 -0.000000175 0.000000110 45 1 -0.000000382 -0.000000154 -0.000000010 46 1 0.000000631 0.000000064 -0.000000309 47 1 0.000000630 -0.000000182 -0.000000612 48 1 0.000000628 -0.000000003 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000857 RMS 0.000000384 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 0.000000096 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= 5.23D-11 DEPred=-2.91D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.82145602D-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: 0.48209 0.51791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 -0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 0.00000 -0.00000 2.61647 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 -0.00000 -0.00000 1.90964 A4 2.10700 0.00000 -0.00000 0.00000 -0.00000 2.10700 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 -0.00000 0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96172 0.00000 0.00000 0.00000 0.00000 1.96172 A9 2.00845 -0.00000 -0.00000 0.00000 0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 0.00000 0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 -0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91619 0.00000 0.00000 -0.00000 0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 0.00000 -0.00000 0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 -0.00000 0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 0.00000 0.00000 1.91267 A26 1.92729 -0.00000 -0.00000 0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 -0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 0.00000 -0.00000 1.90861 A31 1.90286 0.00000 -0.00000 0.00000 0.00000 1.90286 A32 1.88928 0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 -0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 -0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 0.00000 -0.00000 0.00000 -0.00000 1.98293 A40 2.13722 0.00000 -0.00000 0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 -0.00000 0.00000 2.16270 A42 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 -0.00000 -0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 -0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 -0.00000 -0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 -0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 -0.00000 0.00000 2.11367 A49 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 -0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 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 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.858655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972933 7.928229 6.664842 2 9 0 -2.016159 10.804504 2.820272 3 9 0 2.344741 9.414245 -0.075978 4 8 0 1.087833 8.427468 4.442851 5 7 0 1.127858 11.183929 5.098864 6 7 0 2.113243 10.903763 5.981205 7 7 0 2.743669 12.571525 4.596190 8 7 0 -0.486048 7.382791 6.488524 9 7 0 3.760016 4.253275 12.002154 10 6 0 3.054919 11.759057 5.639432 11 6 0 1.526673 12.177273 4.283542 12 6 0 -0.105710 10.428687 5.104398 13 6 0 -0.056818 9.192872 4.166629 14 6 0 -1.345876 8.330515 4.365780 15 6 0 -1.350999 7.105459 3.440797 16 6 0 -1.469443 7.876118 5.796970 17 6 0 -2.189787 7.236986 8.030580 18 6 0 -0.870077 7.019981 7.764928 19 6 0 2.981384 4.724873 11.288181 20 6 0 0.124260 6.439267 8.684715 21 6 0 -0.111569 6.383565 10.062093 22 6 0 0.818889 5.820950 10.917638 23 6 0 2.013431 5.307968 10.404201 24 6 0 2.263975 5.367274 9.031243 25 6 0 1.324871 5.929072 8.183003 26 6 0 0.055939 9.654894 2.717219 27 6 0 1.166451 9.314382 1.949500 28 6 0 1.262920 9.758387 0.642233 29 6 0 0.289385 10.541637 0.048764 30 6 0 -0.823596 10.889370 0.803621 31 6 0 -0.916900 10.443655 2.108420 32 1 0 3.998566 11.804332 6.164277 33 1 0 0.904249 12.576109 3.495525 34 1 0 0.953515 8.014716 5.316067 35 1 0 -2.208339 8.957919 4.130492 36 1 0 -2.739649 7.013098 8.931727 37 1 0 -1.023473 6.799357 10.475495 38 1 0 0.630560 5.783574 11.984239 39 1 0 3.191687 4.971086 8.635004 40 1 0 1.514432 5.970990 7.117709 41 1 0 1.950178 8.707161 2.381133 42 1 0 0.405461 10.868383 -0.977348 43 1 0 -1.620078 11.499979 0.395492 44 1 0 -0.926504 11.086827 4.818675 45 1 0 -0.258415 10.105039 6.133490 46 1 0 -0.459420 6.501154 3.614702 47 1 0 -2.233408 6.489510 3.626987 48 1 0 -1.363263 7.411809 2.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895824 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655782 4.232945 4.793053 0.000000 5 N 5.465195 3.901383 5.602818 2.833731 0.000000 6 N 5.932145 5.201279 6.241932 3.090313 1.352036 7 N 7.649775 5.378867 5.653027 4.465256 2.188366 8 N 2.552095 5.244562 7.431881 2.784462 4.357120 9 N 9.344774 12.672402 13.210598 9.039221 10.130037 10 C 7.215380 5.880022 6.218393 4.049780 2.082438 11 C 6.631095 4.071524 5.225799 3.778756 1.345561 12 C 4.111964 3.001380 5.819801 2.422203 1.446413 13 C 4.042786 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993074 5.875741 2.436859 3.846913 15 C 3.701633 3.809254 5.599704 2.949529 5.052507 16 C 1.736778 4.211303 7.169752 2.945724 4.263208 17 C 1.719412 6.317012 9.540371 5.003183 5.931281 18 C 2.541084 6.331330 8.806097 4.104951 5.332739 19 C 8.190888 11.560399 12.310144 8.009575 9.135787 20 C 3.986164 7.617635 9.514765 4.782763 6.031364 21 C 4.702628 8.695754 10.862733 6.098523 7.015220 22 C 6.074933 9.921725 11.666172 6.984921 7.919289 23 C 6.761095 10.196346 11.260792 6.791591 7.966038 24 C 6.291546 9.298342 9.966242 5.639277 7.112513 25 C 4.977205 7.980676 9.022046 4.504099 6.096249 26 C 5.266798 2.371879 3.619181 2.355671 3.026415 27 C 6.425758 3.620458 2.345400 2.647564 3.662674 28 C 7.587078 4.073153 1.343352 4.030720 4.681023 29 C 7.825926 3.614678 2.347564 4.941177 5.159369 30 C 6.909553 2.344417 3.603893 4.791505 4.726949 31 C 5.596036 1.358424 4.058273 3.678795 3.697539 32 H 7.992280 6.954059 6.883926 4.779004 3.124255 33 H 6.832269 3.481858 4.982774 4.259384 2.135149 34 H 4.152550 4.778166 5.741806 0.975147 3.181428 35 H 2.840386 2.272330 6.215557 3.353162 4.125903 36 H 2.455739 7.228283 10.618629 6.066306 6.858884 37 H 4.426718 8.696497 11.380513 6.595540 7.263667 38 H 6.773529 10.779293 12.710980 8.004487 8.764675 39 H 7.115390 9.744820 9.815303 5.826399 7.440638 40 H 4.916535 7.368574 8.018388 3.656656 5.603562 41 H 6.572208 4.508162 2.587091 2.252232 3.767844 42 H 8.857829 4.504470 2.586076 5.983499 6.127135 43 H 7.341141 2.553453 4.504704 5.757970 5.456441 44 H 4.192010 2.293615 6.120147 3.357229 2.075654 45 H 3.519864 3.815276 6.768391 2.735853 2.038678 46 H 4.202100 4.644715 5.474535 2.605860 5.162419 47 H 3.441711 4.395129 6.574607 3.930898 5.958364 48 H 4.593715 3.481206 4.884392 3.352513 5.268173 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405784 6.398043 0.000000 9 N 9.121002 11.183673 7.630403 0.000000 10 C 1.317228 1.358431 5.693075 9.864997 0.000000 11 C 2.201806 1.316914 5.648013 11.285147 2.085396 12 C 2.432743 3.601248 3.367187 10.032876 3.470694 13 C 3.305904 4.409370 2.975203 10.018149 4.293875 14 C 4.603988 5.896069 2.478614 10.050286 5.722245 15 C 5.734261 6.926695 3.180203 10.370838 6.775107 16 C 4.694275 6.421762 1.299494 8.886876 5.964217 17 C 6.013423 8.036873 2.302591 7.750877 7.326230 18 C 5.212065 7.343003 1.381418 6.859046 6.510158 19 C 8.191236 10.315483 6.490325 1.156906 9.021836 20 C 5.585404 7.821887 2.466975 5.385415 6.794311 21 C 6.483489 8.736093 3.729488 4.826090 7.647384 22 C 7.202687 9.446466 4.874347 3.504855 8.253508 23 C 7.133427 9.328746 5.087712 2.591600 8.087291 24 C 6.322829 8.473549 4.253276 3.507912 7.279070 25 C 5.496998 7.681171 2.874715 4.829508 6.591778 26 C 4.055339 4.388754 4.436096 11.362557 4.686226 27 C 4.435897 4.483476 5.202359 11.549772 4.812311 28 C 5.526261 5.073474 6.548395 12.868161 5.673266 29 C 6.217029 5.551850 7.214577 13.945334 6.354987 30 C 5.952529 5.471618 6.687911 13.800522 6.259736 31 C 4.938818 4.910864 5.360954 12.573000 5.474821 32 H 2.097375 2.149941 6.306102 9.547574 1.080732 33 H 3.230636 2.143583 6.153172 12.238779 3.144724 34 H 3.183390 4.948473 1.961205 8.168761 4.305874 35 H 5.087978 6.147959 3.317775 10.941572 6.150216 36 H 6.884288 8.930832 3.344343 7.699987 8.181708 37 H 6.847173 9.059553 4.065115 5.629830 8.038620 38 H 8.028144 10.253037 5.831569 3.483623 9.046573 39 H 6.588046 8.618550 4.893816 3.489406 7.420829 40 H 5.097299 7.171899 2.528038 5.643669 6.169288 41 H 4.220446 4.524314 4.955786 10.755309 4.599025 42 H 7.165140 6.279509 8.287545 14.949254 7.182946 43 H 6.744875 6.151127 7.440584 14.702882 7.030051 44 H 3.259609 3.965349 4.086842 10.966462 4.120347 45 H 2.507172 4.178439 2.754723 9.210437 3.736047 46 H 5.621556 6.933433 3.006135 9.654323 6.640456 47 H 6.627318 7.918431 3.469815 10.538753 7.732041 48 H 6.095209 6.952803 4.188042 11.338028 6.996790 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380497 1.552108 0.000000 14 C 4.801650 2.546742 1.563647 0.000000 15 C 5.891902 3.919458 2.561060 1.535051 0.000000 16 C 5.455924 2.975741 2.527323 1.506669 2.481833 17 C 7.229025 4.805505 4.827543 3.916472 4.667652 18 C 6.667992 4.391122 4.281425 3.673975 4.351632 19 C 10.330509 8.961184 8.939250 8.924431 9.274598 20 C 7.366260 5.365354 5.294170 4.938757 5.488067 21 C 8.345210 6.398577 6.530827 6.145089 6.774871 22 C 9.214935 7.475285 7.596897 7.342409 7.890597 23 C 9.213401 7.668144 7.634509 7.542100 7.939733 24 C 8.334288 6.830331 6.609520 6.601391 6.880582 25 C 7.367939 5.636569 5.356558 5.241279 5.570698 26 C 3.313430 2.514658 1.525440 2.537088 3.000443 27 C 3.711287 3.579587 2.535115 3.621904 3.666178 28 C 4.379465 4.715227 3.805638 4.765442 4.658601 29 C 4.705267 5.072306 4.346934 5.118571 5.099418 30 C 4.392301 4.384549 3.843940 4.416955 4.642287 31 C 3.702382 3.103890 2.557425 3.121707 3.620390 32 H 3.128339 4.456548 5.220772 6.623070 7.623292 33 H 1.080487 2.867038 3.580548 4.883183 5.917529 34 H 4.326835 2.644620 1.931329 2.507982 3.107115 35 H 4.933354 2.744577 2.164613 1.092171 2.154603 36 H 8.153271 5.766484 5.886864 4.952380 5.664556 37 H 8.588685 6.546985 6.816534 6.306902 7.048968 38 H 10.049037 8.333750 8.556333 8.272492 8.869293 39 H 8.581178 7.288581 6.952887 7.078242 7.222972 40 H 6.822800 5.152605 4.643083 4.617557 4.797645 41 H 3.979974 3.821845 2.729825 3.865832 3.819176 42 H 5.535998 6.119008 5.429690 6.169034 6.063395 43 H 5.047544 5.061103 4.689136 5.087619 5.353325 44 H 2.737429 1.090178 2.183709 2.824578 4.234387 45 H 3.301969 1.089541 2.177438 2.730624 4.176340 46 H 6.050639 4.215426 2.777059 2.167138 1.091028 47 H 6.849812 4.714548 3.512396 2.173207 1.092111 48 H 5.885040 4.246415 2.832494 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403679 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540147 4.932864 3.762615 2.453798 2.418187 25 C 4.158405 3.753225 2.486497 3.719713 1.397670 26 C 3.869845 6.254708 5.768851 10.311389 6.779081 27 C 4.880529 7.249789 6.575023 10.562601 7.396997 28 C 6.130258 8.536178 7.923467 11.900656 8.774658 29 C 6.575739 8.987570 8.560701 12.938551 9.562236 30 C 5.867737 8.211902 7.964554 12.743818 9.100192 31 C 4.528018 6.853827 6.612096 11.496482 7.769607 32 H 6.742767 7.914509 7.011118 8.798170 7.081438 33 H 5.746388 7.658069 7.228180 11.255304 8.074459 34 H 2.474106 4.225375 3.211216 7.113471 3.810183 35 H 2.119766 4.262938 4.330782 9.802266 5.703119 36 H 3.490692 1.079139 2.203808 6.596899 2.931258 37 H 4.821504 2.743978 2.723854 4.582883 2.157278 38 H 6.860835 5.069338 4.645773 2.670527 3.401931 39 H 6.182215 5.870255 4.631731 2.672863 3.401049 40 H 3.778542 4.019617 2.684242 4.593212 2.146478 41 H 4.904323 7.156604 6.307588 9.811091 6.943519 42 H 7.639392 10.053116 9.636628 13.957840 10.632573 43 H 6.506229 8.763118 8.656874 13.628139 9.867357 44 H 3.400073 5.170444 5.022233 9.879299 6.135974 45 H 2.558891 3.943967 3.543064 8.124858 4.482529 46 H 2.770012 4.799541 4.202641 8.595149 5.103875 47 H 2.686104 4.466795 4.388921 9.434082 5.580478 48 H 3.436651 5.700049 5.408250 10.257252 6.537442 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396891 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042191 9.084497 9.045289 7.945188 6.735483 27 C 8.719931 9.630802 9.394184 8.181400 7.095208 28 C 10.100120 11.012925 10.754791 9.521527 8.457583 29 C 10.849751 11.861605 11.730248 10.552629 9.408179 30 C 10.321268 11.431534 11.461759 10.378844 9.147444 31 C 8.966259 10.098746 10.187350 9.154949 7.893513 32 H 7.840338 8.276813 8.007526 7.256998 6.763326 33 H 9.082912 10.036294 10.088903 9.190230 8.144474 34 H 5.130285 6.017336 5.859951 4.746450 3.564707 35 H 6.797620 8.066600 8.396720 7.543983 6.170926 36 H 2.929308 4.245969 5.259983 5.268291 4.272707 37 H 1.084137 2.132385 3.384096 3.865752 3.395237 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285351 9.081957 8.713675 7.448307 6.463008 42 H 11.926868 12.928194 12.768847 11.571006 10.447686 43 H 11.040673 12.203093 12.317372 11.281495 10.017637 44 H 7.090714 8.244586 8.557835 7.787051 6.556663 45 H 5.413396 6.511687 6.812646 6.099659 4.913858 46 H 6.457838 7.445107 7.323659 6.167777 4.937645 47 H 6.776726 7.932029 8.084697 7.119821 5.807988 48 H 7.837831 8.941690 8.944261 7.835613 6.553099 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660972 5.655534 6.493275 7.263052 7.268221 33 H 3.139886 3.619089 4.026100 4.049358 3.616198 34 H 3.201537 3.615003 4.998084 5.879701 5.637723 35 H 2.758635 4.033981 4.985814 5.040565 4.088531 36 H 7.308523 8.324964 9.605878 10.026599 9.206675 37 H 8.337270 9.154983 10.520290 11.155491 10.503014 38 H 10.059571 10.651280 12.034954 12.853449 12.376993 39 H 8.172586 8.225677 9.514346 10.638511 10.605618 40 H 5.921374 6.165204 7.505960 8.506559 8.338138 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726122 3.969154 4.899082 4.952542 4.021224 45 H 3.460110 4.490118 5.708637 6.124917 5.416836 46 H 3.319209 3.651111 4.734089 5.440784 5.224102 47 H 4.011040 4.727886 5.640800 5.965559 5.414585 48 H 2.674017 3.196305 3.933211 4.245560 3.861649 31 32 33 34 35 31 C 0.000000 32 H 6.516381 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934875 4.911528 0.000000 35 H 2.822056 7.124887 4.814841 3.506071 0.000000 36 H 7.851666 8.718845 8.589376 5.264570 5.207349 37 H 9.126895 8.298027 9.263204 5.657321 6.806053 38 H 11.029179 9.025793 10.875279 7.038950 8.934045 39 H 9.456521 7.310868 9.459545 5.028761 8.083671 40 H 7.142064 6.411538 7.557786 2.781611 5.630651 41 H 3.363022 5.300994 4.159879 3.175949 4.518451 42 H 3.383933 8.049174 4.813701 6.931872 6.047467 43 H 2.131760 8.058577 4.140107 6.556103 4.556132 44 H 2.785542 5.155751 2.705613 3.635896 2.578555 45 H 4.092610 4.583714 3.796951 2.550766 3.021604 46 H 4.245173 7.382253 6.227269 2.679905 3.059485 47 H 4.435595 8.574536 6.849005 3.916085 2.519363 48 H 3.077757 7.890649 5.746834 3.777889 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318225 0.000000 38 H 4.710401 2.458445 0.000000 39 H 6.280017 4.949500 4.293819 0.000000 40 H 4.740660 4.289741 4.949694 2.472888 0.000000 41 H 8.232534 8.831818 10.124643 7.389892 5.487409 42 H 11.088044 12.237910 13.925111 11.616302 9.525976 43 H 9.708391 11.138144 13.116467 11.561534 9.251112 44 H 6.066297 7.098691 9.049544 8.302177 6.116822 45 H 4.852500 5.510522 7.327796 6.672200 4.604567 46 H 5.807950 6.890396 8.470662 6.393365 4.055641 47 H 5.354502 6.961467 8.862524 7.537738 5.147845 48 H 6.693432 8.112303 9.930209 8.103164 5.716239 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458668 5.951112 4.496252 0.000000 45 H 4.572979 7.182441 6.060083 1.771719 0.000000 46 H 3.492037 6.395908 6.057945 4.764044 4.401441 47 H 4.896174 6.880266 5.993624 4.925794 4.822366 48 H 3.557665 5.141868 4.557527 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308885 0.0724173 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5201873646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000002 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1369. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3518 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1369. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2791 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000220 -0.000000581 -0.000000530 2 9 0.000000039 -0.000000050 -0.000000188 3 9 0.000000775 0.000000810 0.000000339 4 8 0.000000322 0.000000180 0.000000096 5 7 -0.000000567 0.000000367 0.000000544 6 7 -0.000000267 0.000000128 0.000000375 7 7 -0.000000279 0.000000514 0.000000914 8 7 -0.000000090 -0.000000156 -0.000000356 9 7 -0.000000343 -0.000000167 0.000000118 10 6 -0.000000459 0.000000443 0.000000758 11 6 -0.000000497 -0.000000123 0.000000430 12 6 -0.000000079 0.000000004 0.000000038 13 6 -0.000000101 0.000000113 0.000000132 14 6 0.000000241 -0.000000052 -0.000000274 15 6 0.000000358 -0.000000040 -0.000000366 16 6 0.000000129 -0.000000396 -0.000000264 17 6 -0.000000213 -0.000000561 -0.000000584 18 6 -0.000000121 -0.000000435 -0.000000277 19 6 -0.000000567 -0.000000077 -0.000000182 20 6 -0.000000213 -0.000000315 -0.000000284 21 6 -0.000000368 -0.000000566 -0.000000168 22 6 -0.000000367 -0.000000476 -0.000000249 23 6 -0.000000179 -0.000000316 0.000000026 24 6 -0.000000174 -0.000000078 0.000000058 25 6 0.000000152 -0.000000189 -0.000000132 26 6 0.000000335 0.000000191 0.000000079 27 6 0.000000466 0.000000416 0.000000225 28 6 0.000000435 0.000000660 0.000000366 29 6 0.000000555 0.000000514 0.000000115 30 6 0.000000375 0.000000294 0.000000092 31 6 0.000000218 0.000000196 -0.000000049 32 1 -0.000000579 0.000000469 0.000000875 33 1 -0.000000271 0.000000363 0.000000462 34 1 0.000000127 0.000000123 -0.000000022 35 1 0.000000107 -0.000000247 -0.000000300 36 1 -0.000000321 -0.000000765 -0.000000627 37 1 -0.000000494 -0.000000694 -0.000000335 38 1 -0.000000617 -0.000000571 -0.000000235 39 1 0.000000023 0.000000088 0.000000051 40 1 0.000000128 -0.000000026 -0.000000046 41 1 0.000000437 0.000000550 0.000000285 42 1 0.000000632 0.000000650 0.000000264 43 1 0.000000314 0.000000231 0.000000016 44 1 -0.000000278 -0.000000163 0.000000094 45 1 -0.000000374 -0.000000163 0.000000039 46 1 0.000000617 0.000000065 -0.000000310 47 1 0.000000620 -0.000000178 -0.000000606 48 1 0.000000630 0.000000016 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000914 RMS 0.000000374 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 0.000000053 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= -7.00D-11 DEPred=-1.86D-11 R= 3.77D+00 Trust test= 3.77D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.55386409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132180D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 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2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R41 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.908621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972931 7.928233 6.664843 2 9 0 -2.016160 10.804501 2.820271 3 9 0 2.344743 9.414247 -0.075976 4 8 0 1.087834 8.427469 4.442852 5 7 0 1.127856 11.183931 5.098864 6 7 0 2.113242 10.903765 5.981203 7 7 0 2.743663 12.571532 4.596194 8 7 0 -0.486047 7.382790 6.488524 9 7 0 3.760014 4.253268 12.002153 10 6 0 3.054915 11.759063 5.639434 11 6 0 1.526669 12.177276 4.283543 12 6 0 -0.105711 10.428687 5.104397 13 6 0 -0.056817 9.192872 4.166629 14 6 0 -1.345875 8.330514 4.365780 15 6 0 -1.350996 7.105458 3.440797 16 6 0 -1.469442 7.876118 5.796970 17 6 0 -2.189786 7.236990 8.030581 18 6 0 -0.870076 7.019982 7.764928 19 6 0 2.981382 4.724868 11.288180 20 6 0 0.124261 6.439267 8.684715 21 6 0 -0.111564 6.383573 10.062094 22 6 0 0.818893 5.820956 10.917638 23 6 0 2.013430 5.307964 10.404200 24 6 0 2.263970 5.367262 9.031241 25 6 0 1.324867 5.929062 8.183001 26 6 0 0.055939 9.654894 2.717219 27 6 0 1.166453 9.314384 1.949501 28 6 0 1.262921 9.758388 0.642233 29 6 0 0.289386 10.541636 0.048763 30 6 0 -0.823596 10.889368 0.803620 31 6 0 -0.916900 10.443653 2.108419 32 1 0 3.998562 11.804339 6.164279 33 1 0 0.904245 12.576112 3.495526 34 1 0 0.953516 8.014716 5.316067 35 1 0 -2.208338 8.957916 4.130491 36 1 0 -2.739647 7.013103 8.931729 37 1 0 -1.023464 6.799372 10.475497 38 1 0 0.630568 5.783586 11.984240 39 1 0 3.191678 4.971066 8.635001 40 1 0 1.514425 5.970974 7.117707 41 1 0 1.950180 8.707163 2.381134 42 1 0 0.405462 10.868382 -0.977349 43 1 0 -1.620078 11.499975 0.395491 44 1 0 -0.926506 11.086826 4.818674 45 1 0 -0.258417 10.105040 6.133490 46 1 0 -0.459416 6.501153 3.614704 47 1 0 -2.233404 6.489508 3.626986 48 1 0 -1.363260 7.411808 2.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895821 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655781 4.232945 4.793053 0.000000 5 N 5.465192 3.901383 5.602817 2.833731 0.000000 6 N 5.932142 5.201279 6.241930 3.090311 1.352036 7 N 7.649771 5.378867 5.653031 4.465259 2.188366 8 N 2.552095 5.244562 7.431881 2.784463 4.357122 9 N 9.344774 12.672403 13.210598 9.039222 10.130041 10 C 7.215376 5.880022 6.218394 4.049781 2.082438 11 C 6.631091 4.071524 5.225800 3.778757 1.345561 12 C 4.111960 3.001380 5.819801 2.422203 1.446413 13 C 4.042785 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993074 5.875741 2.436859 3.846913 15 C 3.701635 3.809254 5.599704 2.949529 5.052507 16 C 1.736778 4.211302 7.169752 2.945724 4.263207 17 C 1.719412 6.317010 9.540371 5.003183 5.931278 18 C 2.541084 6.331329 8.806097 4.104951 5.332739 19 C 8.190888 11.560400 12.310144 8.009575 9.135792 20 C 3.986164 7.617636 9.514765 4.782764 6.031365 21 C 4.702628 8.695751 10.862730 6.098521 7.015216 22 C 6.074933 9.921724 11.666170 6.984920 7.919286 23 C 6.761095 10.196347 11.260792 6.791592 7.966042 24 C 6.291546 9.298345 9.966244 5.639280 7.112523 25 C 4.977204 7.980679 9.022049 4.504103 6.096258 26 C 5.266797 2.371879 3.619181 2.355671 3.026415 27 C 6.425758 3.620458 2.345400 2.647564 3.662674 28 C 7.587078 4.073153 1.343352 4.030720 4.681022 29 C 7.825925 3.614678 2.347564 4.941177 5.159369 30 C 6.909551 2.344417 3.603893 4.791505 4.726949 31 C 5.596035 1.358424 4.058273 3.678795 3.697539 32 H 7.992276 6.954059 6.883927 4.779006 3.124255 33 H 6.832265 3.481858 4.982776 4.259385 2.135149 34 H 4.152549 4.778166 5.741805 0.975147 3.181429 35 H 2.840386 2.272330 6.215557 3.353162 4.125903 36 H 2.455739 7.228281 10.618629 6.066306 6.858881 37 H 4.426718 8.696493 11.380509 6.595536 7.263657 38 H 6.773530 10.779290 12.710976 8.004483 8.764669 39 H 7.115389 9.744825 9.815308 5.826405 7.440652 40 H 4.916535 7.368579 8.018393 3.656665 5.603577 41 H 6.572208 4.508162 2.587091 2.252232 3.767844 42 H 8.857828 4.504470 2.586076 5.983499 6.127135 43 H 7.341140 2.553453 4.504704 5.757970 5.456441 44 H 4.192006 2.293615 6.120147 3.357229 2.075654 45 H 3.519860 3.815276 6.768390 2.735853 2.038678 46 H 4.202102 4.644715 5.474536 2.605860 5.162419 47 H 3.441715 4.395128 6.574608 3.930898 5.958364 48 H 4.593718 3.481206 4.884392 3.352512 5.268173 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405785 6.398046 0.000000 9 N 9.121008 11.183681 7.630403 0.000000 10 C 1.317228 1.358431 5.693078 9.865004 0.000000 11 C 2.201806 1.316914 5.648015 11.285153 2.085396 12 C 2.432743 3.601248 3.367188 10.032879 3.470694 13 C 3.305903 4.409372 2.975203 10.018150 4.293876 14 C 4.603987 5.896070 2.478614 10.050285 5.722245 15 C 5.734260 6.926697 3.180202 10.370835 6.775108 16 C 4.694274 6.421762 1.299494 8.886875 5.964217 17 C 6.013421 8.036870 2.302591 7.750876 7.326228 18 C 5.212065 7.343003 1.381418 6.859046 6.510159 19 C 8.191241 10.315490 6.490325 1.156906 9.021842 20 C 5.585406 7.821889 2.466975 5.385414 6.794314 21 C 6.483484 8.736088 3.729488 4.826090 7.647379 22 C 7.202685 9.446463 4.874346 3.504855 8.253505 23 C 7.133432 9.328751 5.087712 2.591600 8.087297 24 C 6.322840 8.473562 4.253276 3.507912 7.279084 25 C 5.497009 7.681183 2.874715 4.829508 6.591791 26 C 4.055338 4.388756 4.436096 11.362558 4.686227 27 C 4.435895 4.483480 5.202359 11.549773 4.812312 28 C 5.526259 5.073478 6.548395 12.868162 5.673267 29 C 6.217028 5.551853 7.214577 13.945334 6.354988 30 C 5.952528 5.471620 6.687911 13.800523 6.259737 31 C 4.938817 4.910866 5.360955 12.573001 5.474822 32 H 2.097375 2.149941 6.306105 9.547583 1.080732 33 H 3.230636 2.143583 6.153173 12.238784 3.144724 34 H 3.183390 4.948476 1.961206 8.168762 4.305877 35 H 5.087978 6.147960 3.317775 10.941572 6.150216 36 H 6.884285 8.930828 3.344343 7.699986 8.181705 37 H 6.847162 9.059541 4.065114 5.629830 8.038607 38 H 8.028138 10.253029 5.831568 3.483623 9.046566 39 H 6.588063 8.618571 4.893816 3.489406 7.420850 40 H 5.097317 7.171919 2.528039 5.643669 6.169309 41 H 4.220444 4.524318 4.955786 10.755309 4.599027 42 H 7.165138 6.279513 8.287544 14.949254 7.182947 43 H 6.744875 6.151128 7.440584 14.702883 7.030052 44 H 3.259609 3.965348 4.086844 10.966465 4.120347 45 H 2.507173 4.178438 2.754725 9.210441 3.736047 46 H 5.621555 6.933436 3.006133 9.654319 6.640457 47 H 6.627317 7.918433 3.469813 10.538749 7.732042 48 H 6.095207 6.952805 4.188041 11.338025 6.996791 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380498 1.552108 0.000000 14 C 4.801651 2.546742 1.563647 0.000000 15 C 5.891902 3.919458 2.561060 1.535051 0.000000 16 C 5.455924 2.975740 2.527323 1.506669 2.481833 17 C 7.229022 4.805503 4.827542 3.916472 4.667653 18 C 6.667992 4.391122 4.281425 3.673975 4.351631 19 C 10.330514 8.961187 8.939251 8.924431 9.274595 20 C 7.366262 5.365355 5.294170 4.938757 5.488065 21 C 8.345206 6.398574 6.530825 6.145088 6.774871 22 C 9.214932 7.475283 7.596895 7.342408 7.890596 23 C 9.213405 7.668147 7.634509 7.542099 7.939731 24 C 8.334299 6.830338 6.609524 6.601392 6.880579 25 C 7.367949 5.636576 5.356562 5.241280 5.570695 26 C 3.313431 2.514658 1.525440 2.537089 3.000443 27 C 3.711288 3.579587 2.535115 3.621905 3.666179 28 C 4.379466 4.715227 3.805638 4.765442 4.658601 29 C 4.705268 5.072306 4.346934 5.118571 5.099418 30 C 4.392302 4.384549 3.843940 4.416955 4.642287 31 C 3.702383 3.103890 2.557425 3.121707 3.620389 32 H 3.128339 4.456548 5.220773 6.623071 7.623294 33 H 1.080487 2.867038 3.580549 4.883183 5.917530 34 H 4.326836 2.644621 1.931329 2.507982 3.107114 35 H 4.933354 2.744577 2.164614 1.092171 2.154603 36 H 8.153267 5.766481 5.886863 4.952380 5.664558 37 H 8.588674 6.546977 6.816529 6.306900 7.048969 38 H 10.049030 8.333745 8.556330 8.272491 8.869293 39 H 8.581195 7.288591 6.952893 7.078243 7.222968 40 H 6.822816 5.152617 4.643091 4.617558 4.797640 41 H 3.979975 3.821844 2.729825 3.865833 3.819176 42 H 5.535999 6.119008 5.429690 6.169034 6.063395 43 H 5.047544 5.061103 4.689136 5.087619 5.353324 44 H 2.737428 1.090178 2.183709 2.824578 4.234387 45 H 3.301969 1.089541 2.177438 2.730624 4.176340 46 H 6.050641 4.215426 2.777059 2.167138 1.091028 47 H 6.849812 4.714548 3.512396 2.173207 1.092111 48 H 5.885040 4.246415 2.832494 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739096 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718348 3.028922 2.501465 3.717648 1.398531 22 C 5.973392 4.403680 3.772249 2.452564 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540148 4.932863 3.762615 2.453797 2.418187 25 C 4.158406 3.753224 2.486497 3.719712 1.397670 26 C 3.869845 6.254707 5.768850 10.311389 6.779081 27 C 4.880529 7.249789 6.575022 10.562601 7.396997 28 C 6.130258 8.536177 7.923467 11.900656 8.774658 29 C 6.575739 8.987569 8.560701 12.938552 9.562236 30 C 5.867737 8.211901 7.964554 12.743819 9.100192 31 C 4.528018 6.853826 6.612096 11.496482 7.769607 32 H 6.742767 7.914506 7.011119 8.798178 7.081441 33 H 5.746388 7.658066 7.228180 11.255309 8.074461 34 H 2.474107 4.225375 3.211216 7.113472 3.810183 35 H 2.119766 4.262938 4.330782 9.802266 5.703119 36 H 3.490692 1.079139 2.203808 6.596897 2.931258 37 H 4.821503 2.743980 2.723854 4.582883 2.157278 38 H 6.860834 5.069339 4.645772 2.670526 3.401931 39 H 6.182216 5.870254 4.631730 2.672863 3.401049 40 H 3.778542 4.019616 2.684242 4.593211 2.146478 41 H 4.904323 7.156604 6.307588 9.811091 6.943520 42 H 7.639391 10.053115 9.636627 13.957841 10.632573 43 H 6.506229 8.763117 8.656873 13.628140 9.867357 44 H 3.400072 5.170442 5.022233 9.879302 6.135975 45 H 2.558891 3.943964 3.543064 8.124861 4.482531 46 H 2.770012 4.799543 4.202640 8.595145 5.103873 47 H 2.686104 4.466798 4.388921 9.434078 5.580477 48 H 3.436651 5.700050 5.408250 10.257249 6.537441 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042188 9.084495 9.045289 7.945191 6.735486 27 C 8.719928 9.630800 9.394185 8.181403 7.095211 28 C 10.100117 11.012923 10.754791 9.521530 8.457586 29 C 10.849749 11.861603 11.730248 10.552632 9.408182 30 C 10.321266 11.431532 11.461759 10.378847 9.147447 31 C 8.966257 10.098745 10.187351 9.154952 7.893516 32 H 7.840332 8.276810 8.007532 7.257013 6.763340 33 H 9.082908 10.036292 10.088907 9.190240 8.144484 34 H 5.130283 6.017334 5.859951 4.746454 3.564711 35 H 6.797619 8.066599 8.396720 7.543984 6.170927 36 H 2.929309 4.245970 5.259982 5.268290 4.272706 37 H 1.084137 2.132386 3.384096 3.865751 3.395237 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285349 9.081954 8.713676 7.448310 6.463012 42 H 11.926866 12.928192 12.768847 11.571009 10.447688 43 H 11.040671 12.203091 12.317372 11.281498 10.017639 44 H 7.090711 8.244584 8.557837 7.787058 6.556669 45 H 5.413392 6.511685 6.812649 6.099667 4.913865 46 H 6.457838 7.445106 7.323656 6.167773 4.937641 47 H 6.776728 7.932029 8.084694 7.119816 5.807983 48 H 7.837830 8.941689 8.944258 7.835609 6.553096 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660973 5.655535 6.493276 7.263053 7.268221 33 H 3.139888 3.619091 4.026102 4.049360 3.616200 34 H 3.201537 3.615002 4.998084 5.879700 5.637723 35 H 2.758635 4.033981 4.985814 5.040565 4.088531 36 H 7.308522 8.324964 9.605878 10.026598 9.206674 37 H 8.337265 9.154978 10.520286 11.155487 10.503010 38 H 10.059568 10.651277 12.034951 12.853445 12.376990 39 H 8.172591 8.225682 9.514351 10.638516 10.605623 40 H 5.921380 6.165210 7.505965 8.506564 8.338143 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726122 3.969154 4.899082 4.952542 4.021224 45 H 3.460110 4.490117 5.708637 6.124917 5.416836 46 H 3.319210 3.651112 4.734090 5.440785 5.224102 47 H 4.011040 4.727887 5.640800 5.965559 5.414585 48 H 2.674017 3.196305 3.933211 4.245560 3.861649 31 32 33 34 35 31 C 0.000000 32 H 6.516381 0.000000 33 H 3.128580 4.158446 0.000000 34 H 4.437025 4.934877 4.911530 0.000000 35 H 2.822056 7.124888 4.814841 3.506072 0.000000 36 H 7.851665 8.718841 8.589372 5.264570 5.207349 37 H 9.126890 8.298014 9.263194 5.657316 6.806052 38 H 11.029176 9.025785 10.875273 7.038947 8.934044 39 H 9.456526 7.310892 9.459559 5.028767 8.083673 40 H 7.142069 6.411561 7.557801 2.781619 5.630653 41 H 3.363022 5.300995 4.159881 3.175949 4.518451 42 H 3.383933 8.049176 4.813703 6.931872 6.047467 43 H 2.131760 8.058578 4.140109 6.556103 4.556132 44 H 2.785542 5.155751 2.705613 3.635896 2.578555 45 H 4.092609 4.583714 3.796950 2.550767 3.021604 46 H 4.245173 7.382255 6.227271 2.679904 3.059485 47 H 4.435594 8.574537 6.849005 3.916084 2.519362 48 H 3.077757 7.890650 5.746835 3.777888 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318229 0.000000 38 H 4.710402 2.458445 0.000000 39 H 6.280015 4.949500 4.293819 0.000000 40 H 4.740658 4.289741 4.949694 2.472888 0.000000 41 H 8.232534 8.831814 10.124639 7.389897 5.487416 42 H 11.088044 12.237906 13.925107 11.616307 9.525981 43 H 9.708389 11.138139 13.116464 11.561539 9.251116 44 H 6.066294 7.098684 9.049540 8.302187 6.116832 45 H 4.852496 5.510514 7.327792 6.672211 4.604579 46 H 5.807952 6.890397 8.470662 6.393359 4.055634 47 H 5.354505 6.961470 8.862525 7.537731 5.147837 48 H 6.693433 8.112303 9.930209 8.103160 5.716235 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458668 5.951112 4.496253 0.000000 45 H 4.572978 7.182441 6.060083 1.771719 0.000000 46 H 3.492038 6.395909 6.057945 4.764044 4.401441 47 H 4.896174 6.880266 5.993623 4.925794 4.822366 48 H 3.557666 5.141867 4.557527 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308885 0.0724173 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5201338457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2972 2765. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000188 -0.000000641 -0.000000548 2 9 0.000000051 -0.000000034 -0.000000189 3 9 0.000000767 0.000000795 0.000000334 4 8 0.000000320 0.000000158 0.000000091 5 7 -0.000000442 0.000000207 0.000000207 6 7 -0.000000347 0.000000373 0.000000897 7 7 -0.000000260 0.000000131 0.000000613 8 7 -0.000000032 -0.000000102 -0.000000367 9 7 -0.000000310 -0.000000143 0.000000142 10 6 -0.000000453 0.000000431 0.000000622 11 6 -0.000000563 0.000000369 0.000000701 12 6 -0.000000120 -0.000000130 -0.000000023 13 6 -0.000000136 0.000000089 0.000000146 14 6 0.000000277 -0.000000036 -0.000000246 15 6 0.000000346 -0.000000049 -0.000000372 16 6 0.000000058 -0.000000312 -0.000000325 17 6 -0.000000215 -0.000000588 -0.000000636 18 6 -0.000000177 -0.000000473 -0.000000144 19 6 -0.000000640 -0.000000065 -0.000000247 20 6 -0.000000229 -0.000000309 -0.000000327 21 6 -0.000000399 -0.000000649 -0.000000119 22 6 -0.000000330 -0.000000567 -0.000000290 23 6 -0.000000151 -0.000000307 0.000000043 24 6 -0.000000153 0.000000000 0.000000146 25 6 0.000000232 -0.000000164 -0.000000119 26 6 0.000000322 0.000000190 0.000000070 27 6 0.000000487 0.000000395 0.000000193 28 6 0.000000426 0.000000671 0.000000363 29 6 0.000000560 0.000000514 0.000000115 30 6 0.000000388 0.000000309 0.000000093 31 6 0.000000190 0.000000221 -0.000000064 32 1 -0.000000581 0.000000437 0.000000866 33 1 -0.000000237 0.000000336 0.000000511 34 1 0.000000113 0.000000133 -0.000000017 35 1 0.000000119 -0.000000240 -0.000000292 36 1 -0.000000317 -0.000000779 -0.000000633 37 1 -0.000000540 -0.000000748 -0.000000345 38 1 -0.000000657 -0.000000615 -0.000000254 39 1 0.000000041 0.000000161 0.000000047 40 1 0.000000150 0.000000028 -0.000000063 41 1 0.000000432 0.000000537 0.000000283 42 1 0.000000632 0.000000651 0.000000272 43 1 0.000000325 0.000000238 0.000000025 44 1 -0.000000264 -0.000000146 0.000000098 45 1 -0.000000364 -0.000000161 0.000000066 46 1 0.000000624 0.000000057 -0.000000313 47 1 0.000000617 -0.000000183 -0.000000606 48 1 0.000000627 0.000000011 -0.000000407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000897 RMS 0.000000380 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 0.000000115 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= 3.77D-11 DEPred=-1.91D-12 R=-1.98D+01 Trust test=-1.98D+01 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-3.25681351D-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= 2.32132182D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 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1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10700 0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96172 0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20805 -0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85277 0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 -0.00000 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-0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00027 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000474 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-1.137701D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972968 7.928164 6.664822 2 9 0 -2.016159 10.804534 2.820276 3 9 0 2.344715 9.414218 -0.075985 4 8 0 1.087809 8.427457 4.442844 5 7 0 1.127882 11.183893 5.098886 6 7 0 2.113233 10.903710 5.981260 7 7 0 2.743766 12.571401 4.596210 8 7 0 -0.486063 7.382811 6.488524 9 7 0 3.760074 4.253400 12.002156 10 6 0 3.054955 11.758951 5.639484 11 6 0 1.526760 12.177195 4.283545 12 6 0 -0.105709 10.428688 5.104398 13 6 0 -0.056836 9.192874 4.166627 14 6 0 -1.345902 8.330532 4.365781 15 6 0 -1.351051 7.105485 3.440786 16 6 0 -1.469465 7.876117 5.796966 17 6 0 -2.189813 7.236926 8.030558 18 6 0 -0.870093 7.019968 7.764918 19 6 0 2.981427 4.724971 11.288181 20 6 0 0.124257 6.439278 8.684707 21 6 0 -0.111609 6.383493 10.062076 22 6 0 0.818864 5.820907 10.917623 23 6 0 2.013458 5.308034 10.404199 24 6 0 2.264037 5.367420 9.031251 25 6 0 1.324920 5.929190 8.183008 26 6 0 0.055923 9.654896 2.717217 27 6 0 1.166430 9.314370 1.949496 28 6 0 1.262901 9.758375 0.642229 29 6 0 0.289377 10.541640 0.048763 30 6 0 -0.823597 10.889388 0.803623 31 6 0 -0.916905 10.443672 2.108422 32 1 0 3.998592 11.804200 6.164350 33 1 0 0.904374 12.576038 3.495502 34 1 0 0.953493 8.014715 5.316064 35 1 0 -2.208360 8.957950 4.130509 36 1 0 -2.739679 7.013011 8.931696 37 1 0 -1.023555 6.799199 10.475472 38 1 0 0.630505 5.783468 11.984216 39 1 0 3.191790 4.971317 8.635021 40 1 0 1.514511 5.971168 7.117723 41 1 0 1.950149 8.707137 2.381127 42 1 0 0.405456 10.868387 -0.977349 43 1 0 -1.620072 11.500009 0.395498 44 1 0 -0.926480 11.086852 4.818663 45 1 0 -0.258441 10.105044 6.133488 46 1 0 -0.459472 6.501173 3.614672 47 1 0 -2.233460 6.489539 3.626985 48 1 0 -1.363330 7.411843 2.393476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895868 0.000000 3 F 8.713472 5.416505 0.000000 4 O 4.655791 4.232947 4.793050 0.000000 5 N 5.465244 3.901406 5.602832 2.833715 0.000000 6 N 5.932164 5.201301 6.241986 3.090316 1.352037 7 N 7.649827 5.378908 5.653004 4.465198 2.188366 8 N 2.552095 5.244561 7.431870 2.784450 4.357079 9 N 9.344778 12.672377 13.210556 9.039190 10.129921 10 C 7.215408 5.880055 6.218424 4.049749 2.082439 11 C 6.631161 4.071563 5.225763 3.778702 1.345561 12 C 4.112021 3.001382 5.819802 2.422203 1.446413 13 C 4.042808 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993078 5.875740 2.436859 3.846910 15 C 3.701598 3.809247 5.599697 2.949536 5.052506 16 C 1.736779 4.211316 7.169748 2.945721 4.263204 17 C 1.719411 6.317042 9.540366 5.003185 5.931302 18 C 2.541086 6.331342 8.806088 4.104946 5.332720 19 C 8.190892 11.560379 12.310106 8.009546 9.135682 20 C 3.986166 7.617637 9.514748 4.782750 6.031314 21 C 4.702629 8.695780 10.862740 6.098538 7.015229 22 C 6.074935 9.921740 11.666170 6.984926 7.919268 23 C 6.761099 10.196333 11.260761 6.791567 7.965947 24 C 6.291551 9.298306 9.966185 5.639222 7.112363 25 C 4.977210 7.980644 9.021994 4.504041 6.096109 26 C 5.266818 2.371879 3.619182 2.355670 3.026429 27 C 6.425767 3.620458 2.345400 2.647561 3.662685 28 C 7.587087 4.073152 1.343353 4.030717 4.681039 29 C 7.825944 3.614677 2.347564 4.941175 5.159392 30 C 6.909580 2.344417 3.603893 4.791503 4.726974 31 C 5.596066 1.358424 4.058273 3.678794 3.697561 32 H 7.992295 6.954092 6.883974 4.778979 3.124255 33 H 6.832357 3.481906 4.982690 4.259323 2.135150 34 H 4.152557 4.778167 5.741803 0.975147 3.181394 35 H 2.840392 2.272339 6.215566 3.353163 4.125904 36 H 2.455737 7.228318 10.618624 6.066310 6.858915 37 H 4.426718 8.696552 11.380546 6.595581 7.263739 38 H 6.773529 10.779320 12.710992 8.004505 8.764687 39 H 7.115396 9.744763 9.815219 5.826318 7.440435 40 H 4.916545 7.368521 8.018308 3.656556 5.603364 41 H 6.572209 4.508162 2.587092 2.252228 3.767846 42 H 8.857846 4.504469 2.586076 5.983497 6.127159 43 H 7.341173 2.553452 4.504704 5.757969 5.456467 44 H 4.192102 2.293612 6.120131 3.357228 2.075655 45 H 3.519912 3.815263 6.768398 2.735866 2.038678 46 H 4.202069 4.644702 5.474509 2.605862 5.162408 47 H 3.441652 4.395131 6.574604 3.930900 5.958361 48 H 4.593683 3.481191 4.884398 3.352531 5.268182 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405722 6.397978 0.000000 9 N 9.120849 11.183473 7.630402 0.000000 10 C 1.317228 1.358430 5.693003 9.864791 0.000000 11 C 2.201807 1.316914 5.647965 11.284998 2.085397 12 C 2.432743 3.601247 3.367171 10.032823 3.470694 13 C 3.305912 4.409350 2.975192 10.018119 4.293868 14 C 4.603980 5.896055 2.478616 10.050285 5.722231 15 C 5.734264 6.926671 3.180223 10.370875 6.775095 16 C 4.694253 6.421747 1.299493 8.886875 5.964192 17 C 6.013413 8.036889 2.302589 7.750882 7.326223 18 C 5.212017 7.342963 1.381418 6.859047 6.510103 19 C 8.191092 10.315301 6.490324 1.156906 9.021645 20 C 5.585321 7.821802 2.466975 5.385415 6.794212 21 C 6.483467 8.736079 3.729494 4.826089 7.647353 22 C 7.202635 9.446411 4.874351 3.504855 8.253438 23 C 7.133298 9.328590 5.087712 2.591600 8.087124 24 C 6.322633 8.473316 4.253271 3.507911 7.278826 25 C 5.496816 7.680965 2.874708 4.829507 6.591560 26 C 4.055371 4.388749 4.436088 11.362525 4.686244 27 C 4.435940 4.483452 5.202348 11.549735 4.812330 28 C 5.526311 5.073465 6.548385 12.868123 5.673299 29 C 6.217079 5.551868 7.214571 13.945297 6.355032 30 C 5.952571 5.471651 6.687907 13.800490 6.259781 31 C 4.938851 4.910890 5.360950 12.572970 5.474855 32 H 2.097375 2.149941 6.306021 9.547327 1.080732 33 H 3.230637 2.143582 6.153137 12.238647 3.144724 34 H 3.183360 4.948400 1.961194 8.168734 4.305816 35 H 5.087969 6.147964 3.317771 10.941564 6.150212 36 H 6.884284 8.930863 3.344343 7.699998 8.181711 37 H 6.847218 9.059623 4.065127 5.629828 8.038668 38 H 8.028128 10.253026 5.831574 3.483623 9.046546 39 H 6.587793 8.618236 4.893807 3.489406 7.420508 40 H 5.097056 7.171623 2.528027 5.643667 6.169003 41 H 4.220485 4.524263 4.955773 10.755269 4.599028 42 H 7.165193 6.279531 8.287539 14.949216 7.182995 43 H 6.744915 6.151174 7.440582 14.702851 7.030100 44 H 3.259606 3.965361 4.086847 10.966423 4.120351 45 H 2.507166 4.178444 2.754708 9.210400 3.736047 46 H 5.621556 6.933385 3.006164 9.654375 6.640429 47 H 6.627312 7.918411 3.469833 10.538798 7.732024 48 H 6.095230 6.952792 4.188062 11.338068 6.996797 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380476 1.552108 0.000000 14 C 4.801642 2.546742 1.563646 0.000000 15 C 5.891882 3.919459 2.561060 1.535052 0.000000 16 C 5.455921 2.975752 2.527326 1.506669 2.481830 17 C 7.229058 4.805544 4.827555 3.916472 4.667634 18 C 6.667972 4.391131 4.281426 3.673977 4.351638 19 C 10.330374 8.961137 8.939224 8.924431 9.274633 20 C 7.366202 5.365342 5.294160 4.938758 5.488085 21 C 8.345218 6.398610 6.530845 6.145097 6.774878 22 C 9.214907 7.475297 7.596904 7.342415 7.890612 23 C 9.213287 7.668107 7.634487 7.542101 7.939765 24 C 8.334106 6.830250 6.609471 6.601387 6.880627 25 C 7.367776 5.636491 5.356510 5.241274 5.570741 26 C 3.313417 2.514659 1.525440 2.537088 3.000437 27 C 3.711252 3.579588 2.535116 3.621903 3.666173 28 C 4.379440 4.715227 3.805638 4.765442 4.658593 29 C 4.705267 5.072307 4.346935 5.118573 5.099410 30 C 4.392320 4.384549 3.843941 4.416958 4.642279 31 C 3.702399 3.103890 2.557426 3.121709 3.620382 32 H 3.128339 4.456548 5.220768 6.623054 7.623280 33 H 1.080486 2.867041 3.580521 4.883180 5.917506 34 H 4.326774 2.644613 1.931328 2.507987 3.107135 35 H 4.933364 2.744572 2.164613 1.092171 2.154605 36 H 8.153318 5.766529 5.886878 4.952379 5.664533 37 H 8.588767 6.547067 6.816579 6.306918 7.048963 38 H 10.049048 8.333786 8.556353 8.272501 8.869301 39 H 8.580929 7.288463 6.952816 7.078233 7.223029 40 H 6.822571 5.152482 4.643003 4.617547 4.797706 41 H 3.979919 3.821845 2.729824 3.865830 3.819174 42 H 5.536000 6.119008 5.429691 6.169035 6.063387 43 H 5.047577 5.061102 4.689136 5.087622 5.353316 44 H 2.737442 1.090178 2.183709 2.824591 4.234393 45 H 3.301975 1.089541 2.177438 2.730613 4.176337 46 H 6.050598 4.215426 2.777053 2.167137 1.091028 47 H 6.849799 4.714549 3.512396 2.173208 1.092111 48 H 5.885028 4.246418 2.832501 2.175841 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228245 1.363561 0.000000 19 C 7.739096 6.607855 5.702157 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718354 3.028918 2.501466 3.717647 1.398531 22 C 5.973396 4.403679 3.772250 2.452563 2.418837 23 C 6.320791 5.198296 4.267480 1.434695 2.793823 24 C 5.540145 4.932872 3.762617 2.453797 2.418188 25 C 4.158402 3.753233 2.486498 3.719712 1.397671 26 C 3.869847 6.254718 5.768851 10.311361 6.779071 27 C 4.880527 7.249790 6.575016 10.562568 7.396983 28 C 6.130256 8.536179 7.923462 11.900622 8.774644 29 C 6.575742 8.987579 8.560701 12.938520 9.562227 30 C 5.867744 8.211919 7.964559 12.743791 9.100187 31 C 4.528026 6.853847 6.612102 11.496457 7.769602 32 H 6.742734 7.914486 7.011048 8.797941 7.081319 33 H 5.746399 7.658123 7.228179 11.255188 8.074420 34 H 2.474106 4.225376 3.211210 7.113446 3.810169 35 H 2.119766 4.262939 4.330781 9.802258 5.703116 36 H 3.490691 1.079139 2.203809 6.596908 2.931263 37 H 4.821515 2.743970 2.723857 4.582881 2.157279 38 H 6.860840 5.069334 4.645773 2.670527 3.401931 39 H 6.182210 5.870265 4.631731 2.672863 3.401049 40 H 3.778537 4.019630 2.684246 4.593210 2.146479 41 H 4.904316 7.156597 6.307576 9.811055 6.943501 42 H 7.639395 10.053124 9.636627 13.957808 10.632563 43 H 6.506238 8.763140 8.656881 13.628113 9.867354 44 H 3.400107 5.170513 5.022265 9.879268 6.135983 45 H 2.558894 3.944005 3.543075 8.124826 4.482524 46 H 2.770012 4.799528 4.202654 8.595198 5.103904 47 H 2.686095 4.466761 4.388920 9.434123 5.580494 48 H 3.436650 5.700032 5.408257 10.257289 6.537461 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781852 2.419209 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384573 0.000000 26 C 8.042207 9.084503 9.045266 7.945140 6.735437 27 C 8.719942 9.630804 9.394157 8.181345 7.095156 28 C 10.100131 11.012926 10.754764 9.521474 8.457533 29 C 10.849766 11.861610 11.730224 10.552580 9.408135 30 C 10.321287 11.431542 11.461738 10.378800 9.147405 31 C 8.966280 10.098756 10.187332 9.154906 7.893474 32 H 7.840287 8.276719 8.007325 7.256717 6.763081 33 H 9.082936 10.036283 10.088808 9.190069 8.144333 34 H 5.130298 6.017339 5.859928 4.746400 3.564651 35 H 6.797623 8.066600 8.396715 7.543972 6.170916 36 H 2.929301 4.245968 5.259992 5.268307 4.272723 37 H 1.084137 2.132383 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400224 3.866863 39 H 3.865640 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865972 3.389634 2.141937 1.082839 41 H 8.285358 9.081955 8.713645 7.448248 6.462951 42 H 11.926883 12.928198 12.768822 11.570956 10.447642 43 H 11.040694 12.203103 12.317353 11.281453 10.017600 44 H 7.090767 8.244617 8.557814 7.786989 6.556607 45 H 5.413438 6.511710 6.812621 6.099591 4.913789 46 H 6.457855 7.445133 7.323704 6.167839 4.937704 47 H 6.776718 7.932033 8.084732 7.119883 5.808047 48 H 7.837841 8.941708 8.944294 7.835658 6.553139 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426562 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392550 2.375050 2.714942 2.388914 1.381980 32 H 5.660995 5.655563 6.493322 7.263108 7.268272 33 H 3.139850 3.619017 4.026031 4.049321 3.616197 34 H 3.201536 3.615000 4.998082 5.879700 5.637723 35 H 2.758642 4.033988 4.985823 5.040577 4.088543 36 H 7.308536 8.324966 9.605881 10.026610 9.206695 37 H 8.337314 9.155020 10.520328 11.155534 10.503061 38 H 10.059591 10.651296 12.034970 12.853467 12.377015 39 H 8.172513 8.225596 9.514266 10.638436 10.605550 40 H 5.921299 6.165122 7.505882 8.506489 8.338075 41 H 2.144597 1.081320 2.145035 3.400513 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726112 3.969141 4.899066 4.952526 4.021209 45 H 3.460110 4.490123 5.708641 6.124916 5.416830 46 H 3.319191 3.651088 4.734063 5.440759 5.224080 47 H 4.011040 4.727884 5.640798 5.965559 5.414587 48 H 2.674019 3.196312 3.933214 4.245556 3.861640 31 32 33 34 35 31 C 0.000000 32 H 6.516418 0.000000 33 H 3.128583 4.158445 0.000000 34 H 4.437025 4.934817 4.911469 0.000000 35 H 2.822067 7.124879 4.814863 3.506073 0.000000 36 H 7.851688 8.718830 8.589447 5.264572 5.207349 37 H 9.126943 8.298059 9.263303 5.657357 6.806066 38 H 11.029202 9.025745 10.875306 7.038966 8.934048 39 H 9.456455 7.310502 9.459318 5.028689 8.083655 40 H 7.142000 6.411228 7.557582 2.781510 5.630637 41 H 3.363023 5.301009 4.159791 3.175946 4.518456 42 H 3.383933 8.049238 4.813666 6.931871 6.047479 43 H 2.131760 8.058633 4.140131 6.556103 4.556144 44 H 2.785530 5.155754 2.705635 3.635895 2.578564 45 H 4.092603 4.583712 3.796962 2.550773 3.021578 46 H 4.245154 7.382229 6.227220 2.679928 3.059485 47 H 4.435596 8.574516 6.848997 3.916097 2.519368 48 H 3.077749 7.890659 5.746812 3.777916 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318198 0.000000 38 H 4.710393 2.458441 0.000000 39 H 6.280036 4.949499 4.293819 0.000000 40 H 4.740682 4.289743 4.949693 2.472885 0.000000 41 H 8.232528 8.831851 10.124655 7.389805 5.487317 42 H 11.088055 12.237952 13.925129 11.616227 9.525909 43 H 9.708416 11.138193 13.116491 11.561469 9.251054 44 H 6.066375 7.098795 9.049599 8.302078 6.116725 45 H 4.852543 5.510612 7.327842 6.672099 4.604455 46 H 5.807932 6.890399 8.470681 6.393440 4.055722 47 H 5.354460 6.961433 8.862514 7.537822 5.147936 48 H 6.693410 8.112303 9.930221 8.103220 5.716295 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458657 5.951095 4.496238 0.000000 45 H 4.572989 7.182440 6.060073 1.771719 0.000000 46 H 3.492018 6.395882 6.057924 4.764047 4.401447 47 H 4.896171 6.880267 5.993627 4.925807 4.822357 48 H 3.557680 5.141863 4.557514 4.424710 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308877 0.0724182 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5221565700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000007 -0.000028 0.000032 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 468. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 5 cycles NFock= 5 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 0.000000156 -0.000000491 -0.000000514 2 9 0.000000105 -0.000000137 -0.000000061 3 9 0.000000620 0.000000881 0.000000473 4 8 -0.000000066 0.000000393 -0.000000039 5 7 -0.000000227 0.000000210 0.000000904 6 7 -0.000000494 -0.000000202 -0.000000355 7 7 -0.000000531 0.000000806 0.000000934 8 7 0.000000219 -0.000000395 0.000000031 9 7 -0.000000445 -0.000000228 0.000000082 10 6 -0.000000725 0.000000445 0.000001063 11 6 0.000000102 0.000000037 0.000000203 12 6 -0.000000421 0.000000234 0.000000423 13 6 0.000000665 0.000000017 -0.000000220 14 6 -0.000000049 -0.000000524 -0.000000344 15 6 0.000000847 0.000000038 -0.000000449 16 6 -0.000000173 -0.000000095 -0.000000366 17 6 -0.000000277 -0.000000738 -0.000000383 18 6 -0.000000137 -0.000000227 -0.000000624 19 6 -0.000000003 -0.000000215 0.000000248 20 6 -0.000000157 -0.000000414 -0.000000067 21 6 -0.000000446 -0.000000331 -0.000000428 22 6 -0.000000486 -0.000000474 -0.000000062 23 6 -0.000000466 -0.000000224 -0.000000118 24 6 0.000000114 -0.000000141 -0.000000141 25 6 -0.000000329 -0.000000091 -0.000000156 26 6 0.000000125 0.000000300 0.000000113 27 6 0.000000294 0.000000596 0.000000167 28 6 0.000000766 0.000000504 0.000000139 29 6 0.000000443 0.000000566 0.000000349 30 6 0.000000354 0.000000320 -0.000000053 31 6 0.000000295 0.000000022 0.000000138 32 1 -0.000000585 0.000000477 0.000000875 33 1 -0.000000415 0.000000191 0.000000441 34 1 0.000000011 0.000000004 0.000000234 35 1 0.000000176 -0.000000254 -0.000000411 36 1 -0.000000298 -0.000000853 -0.000000602 37 1 -0.000000524 -0.000000688 -0.000000460 38 1 -0.000000568 -0.000000635 -0.000000235 39 1 0.000000005 0.000000078 0.000000105 40 1 0.000000066 0.000000036 -0.000000113 41 1 0.000000448 0.000000498 0.000000225 42 1 0.000000647 0.000000647 0.000000197 43 1 0.000000379 0.000000209 -0.000000041 44 1 -0.000000307 -0.000000102 0.000000072 45 1 -0.000000249 -0.000000085 0.000000042 46 1 0.000000457 0.000000074 -0.000000345 47 1 0.000000474 -0.000000193 -0.000000569 48 1 0.000000607 0.000000153 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001063 RMS 0.000000404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000530 RMS 0.000000102 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= 4.46D-11 DEPred=-1.14D-10 R=-3.92D-01 Trust test=-3.92D-01 RLast= 2.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.68383158D-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: 0.63340 0.36660 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 -0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 0.00000 -0.00000 0.00000 2.10699 A5 2.26603 0.00000 -0.00000 0.00000 -0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 0.00000 -0.00000 1.96173 A9 2.00845 0.00000 -0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 -0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 -0.00000 0.00000 0.00000 1.92950 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 0.00000 1.96770 A16 1.90275 -0.00000 -0.00000 0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 -0.00000 0.00000 1.85277 A18 1.92414 0.00000 -0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 -0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 -0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 0.00000 -0.00000 0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 -0.00000 0.00000 1.86680 A24 1.91367 -0.00000 -0.00000 0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 -0.00000 -0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 -0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 -0.00000 -0.00000 1.93363 A29 1.88258 -0.00000 -0.00000 0.00000 -0.00000 1.88258 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 0.00000 -0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 -0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 -0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 -0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 -0.00000 0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 -0.00000 0.00000 2.11136 A44 2.24314 0.00000 -0.00000 0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 -0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 -0.00000 0.00000 2.08586 A47 2.20697 -0.00000 -0.00000 0.00000 -0.00000 2.20697 A48 2.11367 -0.00000 -0.00000 0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 -0.00000 0.00000 2.07584 A51 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 -0.00000 0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 -0.00000 0.00000 2.07811 A54 2.09075 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.673719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972954 7.928193 6.664832 2 9 0 -2.016158 10.804523 2.820275 3 9 0 2.344723 9.414225 -0.075983 4 8 0 1.087819 8.427461 4.442846 5 7 0 1.127874 11.183908 5.098875 6 7 0 2.113242 10.903728 5.981232 7 7 0 2.743728 12.571453 4.596199 8 7 0 -0.486058 7.382803 6.488525 9 7 0 3.760051 4.253351 12.002156 10 6 0 3.054943 11.758995 5.639459 11 6 0 1.526727 12.177225 4.283540 12 6 0 -0.105707 10.428688 5.104398 13 6 0 -0.056828 9.192873 4.166628 14 6 0 -1.345892 8.330526 4.365782 15 6 0 -1.351031 7.105476 3.440792 16 6 0 -1.469457 7.876119 5.796969 17 6 0 -2.189804 7.236951 8.030568 18 6 0 -0.870087 7.019973 7.764923 19 6 0 2.981410 4.724932 11.288182 20 6 0 0.124257 6.439273 8.684711 21 6 0 -0.111598 6.383512 10.062083 22 6 0 0.818869 5.820914 10.917628 23 6 0 2.013447 5.308007 10.404200 24 6 0 2.264016 5.367371 9.031250 25 6 0 1.324903 5.929151 8.183008 26 6 0 0.055929 9.654896 2.717218 27 6 0 1.166438 9.314374 1.949498 28 6 0 1.262908 9.758378 0.642230 29 6 0 0.289380 10.541638 0.048763 30 6 0 -0.823597 10.889381 0.803623 31 6 0 -0.916903 10.443666 2.108422 32 1 0 3.998584 11.804255 6.164316 33 1 0 0.904325 12.576065 3.495508 34 1 0 0.953502 8.014714 5.316065 35 1 0 -2.208351 8.957938 4.130503 36 1 0 -2.739668 7.013047 8.931709 37 1 0 -1.023531 6.799244 10.475481 38 1 0 0.630519 5.783493 11.984224 39 1 0 3.191756 4.971241 8.635016 40 1 0 1.514486 5.971112 7.117720 41 1 0 1.950159 8.707145 2.381129 42 1 0 0.405457 10.868384 -0.977349 43 1 0 -1.620074 11.499998 0.395497 44 1 0 -0.926489 11.086842 4.818670 45 1 0 -0.258427 10.105042 6.133489 46 1 0 -0.459453 6.501165 3.614686 47 1 0 -2.233440 6.489529 3.626987 48 1 0 -1.363304 7.411830 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895850 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655788 4.232946 4.793050 0.000000 5 N 5.465225 3.901396 5.602826 2.833721 0.000000 6 N 5.932159 5.201292 6.241959 3.090311 1.352037 7 N 7.649807 5.378890 5.653015 4.465223 2.188366 8 N 2.552095 5.244562 7.431875 2.784457 4.357097 9 N 9.344777 12.672387 13.210572 9.039203 10.129968 10 C 7.215398 5.880041 6.218411 4.049763 2.082438 11 C 6.631135 4.071546 5.225775 3.778723 1.345561 12 C 4.111999 3.001382 5.819802 2.422203 1.446413 13 C 4.042799 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993077 5.875740 2.436859 3.846912 15 C 3.701612 3.809250 5.599699 2.949533 5.052506 16 C 1.736779 4.211311 7.169750 2.945723 4.263206 17 C 1.719411 6.317030 9.540368 5.003186 5.931296 18 C 2.541085 6.331338 8.806092 4.104950 5.332731 19 C 8.190891 11.560387 12.310121 8.009558 9.135725 20 C 3.986165 7.617637 9.514756 4.782757 6.031337 21 C 4.702628 8.695773 10.862740 6.098537 7.015235 22 C 6.074934 9.921737 11.666174 6.984928 7.919285 23 C 6.761098 10.196339 11.260773 6.791577 7.965985 24 C 6.291550 9.298318 9.966205 5.639241 7.112418 25 C 4.977209 7.980654 9.022012 4.504061 6.096160 26 C 5.266810 2.371879 3.619182 2.355670 3.026422 27 C 6.425763 3.620458 2.345400 2.647562 3.662680 28 C 7.587083 4.073153 1.343353 4.030717 4.681031 29 C 7.825936 3.614677 2.347564 4.941176 5.159381 30 C 6.909569 2.344417 3.603893 4.791504 4.726963 31 C 5.596054 1.358424 4.058273 3.678794 3.697551 32 H 7.992291 6.954078 6.883954 4.778991 3.124255 33 H 6.832321 3.481884 4.982723 4.259347 2.135149 34 H 4.152555 4.778167 5.741804 0.975147 3.181409 35 H 2.840390 2.272336 6.215562 3.353163 4.125904 36 H 2.455738 7.228304 10.618626 6.066310 6.858905 37 H 4.426717 8.696536 11.380539 6.595572 7.263726 38 H 6.773529 10.779313 12.710992 8.004503 8.764694 39 H 7.115395 9.744781 9.815248 5.826345 7.440506 40 H 4.916543 7.368537 8.018334 3.656589 5.603431 41 H 6.572208 4.508162 2.587091 2.252229 3.767845 42 H 8.857839 4.504469 2.586076 5.983497 6.127147 43 H 7.341160 2.553452 4.504704 5.757969 5.456455 44 H 4.192063 2.293614 6.120140 3.357229 2.075655 45 H 3.519894 3.815270 6.768395 2.735860 2.038678 46 H 4.202082 4.644708 5.474519 2.605862 5.162413 47 H 3.441677 4.395130 6.574604 3.930900 5.958363 48 H 4.593696 3.481198 4.884394 3.352523 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405749 6.398007 0.000000 9 N 9.120912 11.183556 7.630402 0.000000 10 C 1.317228 1.358431 5.693035 9.864876 0.000000 11 C 2.201806 1.316914 5.647985 11.285059 2.085397 12 C 2.432743 3.601248 3.367178 10.032843 3.470694 13 C 3.305906 4.409359 2.975197 10.018131 4.293871 14 C 4.603983 5.896061 2.478615 10.050285 5.722237 15 C 5.734261 6.926682 3.180215 10.370860 6.775100 16 C 4.694263 6.421754 1.299494 8.886875 5.964204 17 C 6.013422 8.036886 2.302590 7.750881 7.326230 18 C 5.212041 7.342983 1.381418 6.859047 6.510130 19 C 8.191151 10.315377 6.490324 1.156906 9.021725 20 C 5.585358 7.821840 2.466975 5.385415 6.794257 21 C 6.483488 8.736096 3.729493 4.826090 7.647379 22 C 7.202667 9.446444 4.874350 3.504855 8.253478 23 C 7.133352 9.328656 5.087712 2.591600 8.087195 24 C 6.322705 8.473405 4.253272 3.507912 7.278920 25 C 5.496883 7.681044 2.874710 4.829508 6.591643 26 C 4.055355 4.388751 4.436091 11.362538 4.686236 27 C 4.435918 4.483463 5.202353 11.549750 4.812322 28 C 5.526286 5.073469 6.548389 12.868138 5.673285 29 C 6.217054 5.551860 7.214574 13.945312 6.355012 30 C 5.952551 5.471636 6.687910 13.800503 6.259761 31 C 4.938835 4.910879 5.360952 12.572982 5.474840 32 H 2.097375 2.149941 6.306058 9.547431 1.080732 33 H 3.230636 2.143582 6.153152 12.238701 3.144724 34 H 3.183371 4.948432 1.961200 8.168745 4.305843 35 H 5.087973 6.147963 3.317772 10.941567 6.150214 36 H 6.884291 8.930854 3.344343 7.699995 8.181715 37 H 6.847220 9.059613 4.065124 5.629829 8.038668 38 H 8.028150 10.253046 5.831573 3.483623 9.046574 39 H 6.587881 8.618352 4.893809 3.489406 7.420626 40 H 5.097138 7.171722 2.528029 5.643668 6.169105 41 H 4.220464 4.524286 4.955778 10.755285 4.599028 42 H 7.165167 6.279521 8.287541 14.949231 7.182973 43 H 6.744896 6.151153 7.440583 14.702863 7.030078 44 H 3.259608 3.965356 4.086844 10.966436 4.120350 45 H 2.507169 4.178441 2.754715 9.210413 3.736046 46 H 5.621553 6.933407 3.006151 9.654353 6.640441 47 H 6.627313 7.918420 3.469825 10.538781 7.732032 48 H 6.095218 6.952797 4.188054 11.338051 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380483 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891888 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975748 2.527325 1.506669 2.481832 17 C 7.229047 4.805529 4.827551 3.916472 4.667641 18 C 6.667983 4.391129 4.281426 3.673976 4.351635 19 C 10.330430 8.961155 8.939234 8.924431 9.274619 20 C 7.366229 5.365348 5.294165 4.938758 5.488077 21 C 8.345225 6.398603 6.530842 6.145095 6.774874 22 C 9.214927 7.475297 7.596904 7.342413 7.890605 23 C 9.213334 7.668122 7.634496 7.542100 7.939752 24 C 8.334174 6.830277 6.609488 6.601388 6.880610 25 C 7.367836 5.636517 5.356526 5.241275 5.570725 26 C 3.313420 2.514659 1.525440 2.537089 3.000440 27 C 3.711263 3.579588 2.535115 3.621904 3.666175 28 C 4.379447 4.715227 3.805638 4.765442 4.658596 29 C 4.705263 5.072307 4.346935 5.118572 5.099413 30 C 4.392309 4.384549 3.843941 4.416957 4.642283 31 C 3.702389 3.103891 2.557425 3.121709 3.620386 32 H 3.128339 4.456548 5.220770 6.623062 7.623286 33 H 1.080487 2.867040 3.580531 4.883180 5.917514 34 H 4.326799 2.644617 1.931328 2.507984 3.107126 35 H 4.933359 2.744575 2.164613 1.092171 2.154604 36 H 8.153302 5.766513 5.886873 4.952379 5.664542 37 H 8.588750 6.547045 6.816568 6.306914 7.048963 38 H 10.049056 8.333779 8.556350 8.272499 8.869296 39 H 8.581018 7.288502 6.952839 7.078235 7.223007 40 H 6.822650 5.152521 4.643028 4.617549 4.797683 41 H 3.979940 3.821845 2.729824 3.865830 3.819173 42 H 5.535996 6.119009 5.429691 6.169035 6.063390 43 H 5.047560 5.061103 4.689136 5.087621 5.353320 44 H 2.737438 1.090178 2.183709 2.824586 4.234391 45 H 3.301973 1.089541 2.177438 2.730619 4.176339 46 H 6.050614 4.215426 2.777056 2.167137 1.091028 47 H 6.849803 4.714549 3.512396 2.173208 1.092111 48 H 5.885030 4.246417 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718352 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198295 4.267479 1.434696 2.793822 24 C 5.540145 4.932870 3.762616 2.453797 2.418188 25 C 4.158403 3.753231 2.486498 3.719712 1.397671 26 C 3.869847 6.254715 5.768851 10.311372 6.779076 27 C 4.880528 7.249790 6.575019 10.562581 7.396989 28 C 6.130257 8.536179 7.923464 11.900635 8.774650 29 C 6.575741 8.987575 8.560702 12.938532 9.562231 30 C 5.867742 8.211912 7.964558 12.743801 9.100189 31 C 4.528023 6.853839 6.612100 11.496467 7.769605 32 H 6.742749 7.914500 7.011082 8.798037 7.081373 33 H 5.746394 7.658102 7.228181 11.255235 8.074438 34 H 2.474107 4.225377 3.211214 7.113456 3.810176 35 H 2.119766 4.262939 4.330782 9.802261 5.703117 36 H 3.490691 1.079139 2.203808 6.596906 2.931261 37 H 4.821512 2.743971 2.723856 4.582881 2.157279 38 H 6.860839 5.069335 4.645773 2.670527 3.401931 39 H 6.182211 5.870263 4.631731 2.672864 3.401049 40 H 3.778538 4.019627 2.684245 4.593210 2.146479 41 H 4.904319 7.156600 6.307581 9.811069 6.943509 42 H 7.639394 10.053121 9.636628 13.957821 10.632568 43 H 6.506235 8.763132 8.656879 13.628124 9.867356 44 H 3.400092 5.170484 5.022251 9.879278 6.135979 45 H 2.558894 3.943992 3.543072 8.124837 4.482527 46 H 2.770013 4.799532 4.202648 8.595177 5.103891 47 H 2.686099 4.466774 4.388920 9.434107 5.580487 48 H 3.436651 5.700039 5.408254 10.257274 6.537453 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042204 9.084504 9.045275 7.945156 6.735453 27 C 8.719941 9.630806 9.394168 8.181364 7.095174 28 C 10.100130 11.012929 10.754775 9.521493 8.457550 29 C 10.849763 11.861611 11.730234 10.552597 9.408150 30 C 10.321283 11.431542 11.461747 10.378815 9.147418 31 C 8.966275 10.098755 10.187339 9.154920 7.893487 32 H 7.840322 8.276771 8.007411 7.256826 6.763175 33 H 9.082935 10.036295 10.088847 9.190129 8.144385 34 H 5.130297 6.017341 5.859938 4.746417 3.564671 35 H 6.797623 8.066601 8.396717 7.543975 6.170919 36 H 2.929302 4.245968 5.259990 5.268303 4.272719 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285359 9.081958 8.713657 7.448269 6.462971 42 H 11.926880 12.928199 12.768832 11.570974 10.447657 43 H 11.040689 12.203101 12.317361 11.281467 10.017612 44 H 7.090750 8.244607 8.557821 7.787008 6.556623 45 H 5.413427 6.511705 6.812630 6.099612 4.913810 46 H 6.457846 7.445120 7.323685 6.167814 4.937681 47 H 6.776719 7.932030 8.084718 7.119860 5.808026 48 H 7.837836 8.941699 8.944280 7.835639 6.553123 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660985 5.655551 6.493302 7.263084 7.268250 33 H 3.139863 3.619044 4.026057 4.049333 3.616194 34 H 3.201536 3.615001 4.998082 5.879700 5.637723 35 H 2.758639 4.033984 4.985819 5.040572 4.088539 36 H 7.308531 8.324965 9.605880 10.026605 9.206687 37 H 8.337303 9.155011 10.520319 11.155523 10.503049 38 H 10.059588 10.651294 12.034968 12.853464 12.377010 39 H 8.172537 8.225623 9.514293 10.638461 10.605572 40 H 5.921322 6.165148 7.505907 8.506512 8.338094 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969148 4.899074 4.952535 4.021217 45 H 3.460110 4.490121 5.708640 6.124917 5.416833 46 H 3.319199 3.651098 4.734074 5.440770 5.224090 47 H 4.011040 4.727884 5.640798 5.965559 5.414586 48 H 2.674018 3.196308 3.933211 4.245558 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516402 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934843 4.911493 0.000000 35 H 2.822063 7.124884 4.814853 3.506072 0.000000 36 H 7.851680 8.718841 8.589420 5.264573 5.207349 37 H 9.126930 8.298068 9.263277 5.657350 6.806064 38 H 11.029197 9.025784 10.875307 7.038964 8.934048 39 H 9.456476 7.310637 9.459399 5.028713 8.083660 40 H 7.142020 6.411340 7.557653 2.781542 5.630640 41 H 3.363022 5.301004 4.159826 3.175946 4.518453 42 H 3.383933 8.049210 4.813677 6.931871 6.047474 43 H 2.131760 8.058608 4.140118 6.556103 4.556140 44 H 2.785537 5.155753 2.705628 3.635895 2.578561 45 H 4.092606 4.583712 3.796958 2.550770 3.021591 46 H 4.245163 7.382240 6.227239 2.679918 3.059485 47 H 4.435596 8.574525 6.848998 3.916092 2.519365 48 H 3.077752 7.890655 5.746819 3.777903 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318204 0.000000 38 H 4.710394 2.458442 0.000000 39 H 6.280031 4.949500 4.293819 0.000000 40 H 4.740676 4.289743 4.949693 2.472886 0.000000 41 H 8.232530 8.831843 10.124655 7.389834 5.487347 42 H 11.088051 12.237942 13.925126 11.616252 9.525930 43 H 9.708406 11.138179 13.116486 11.561490 9.251072 44 H 6.066343 7.098762 9.049582 8.302109 6.116754 45 H 4.852528 5.510588 7.327831 6.672130 4.604488 46 H 5.807938 6.890395 8.470671 6.393411 4.055692 47 H 5.354477 6.961442 8.862515 7.537792 5.147905 48 H 6.693418 8.112302 9.930215 8.103198 5.716273 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951104 4.496246 0.000000 45 H 4.572984 7.182440 6.060078 1.771719 0.000000 46 H 3.492025 6.395893 6.057933 4.764046 4.401445 47 H 4.896171 6.880266 5.993626 4.925801 4.822362 48 H 3.557672 5.141864 4.557520 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5213427259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000012 0.000009 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2868 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2036 60. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000118 -0.000000613 -0.000000595 2 9 0.000000094 -0.000000079 -0.000000079 3 9 0.000000679 0.000000854 0.000000417 4 8 -0.000000012 0.000000193 0.000000179 5 7 0.000000210 -0.000000446 0.000000267 6 7 -0.000001040 0.000000866 0.000000673 7 7 -0.000000132 0.000000476 0.000000611 8 7 -0.000000008 -0.000000131 -0.000000099 9 7 -0.000000360 -0.000000137 0.000000098 10 6 -0.000000423 -0.000000062 0.000000608 11 6 -0.000000781 0.000000561 0.000000931 12 6 -0.000000089 0.000000028 0.000000166 13 6 0.000000216 0.000000071 -0.000000132 14 6 0.000000151 -0.000000169 -0.000000302 15 6 0.000000623 -0.000000027 -0.000000372 16 6 0.000000205 -0.000000388 -0.000000308 17 6 -0.000000251 -0.000000691 -0.000000388 18 6 -0.000000012 -0.000000345 -0.000000636 19 6 -0.000000373 -0.000000199 0.000000006 20 6 -0.000000157 -0.000000403 -0.000000154 21 6 -0.000000393 -0.000000498 -0.000000355 22 6 -0.000000361 -0.000000533 -0.000000206 23 6 -0.000000308 -0.000000232 -0.000000076 24 6 -0.000000040 -0.000000071 0.000000066 25 6 -0.000000198 -0.000000073 -0.000000104 26 6 0.000000198 0.000000241 0.000000067 27 6 0.000000340 0.000000514 0.000000218 28 6 0.000000607 0.000000566 0.000000218 29 6 0.000000533 0.000000546 0.000000238 30 6 0.000000350 0.000000302 0.000000039 31 6 0.000000285 0.000000055 0.000000065 32 1 -0.000000565 0.000000472 0.000000859 33 1 -0.000000313 0.000000276 0.000000392 34 1 0.000000079 0.000000111 0.000000056 35 1 0.000000157 -0.000000215 -0.000000388 36 1 -0.000000318 -0.000000818 -0.000000590 37 1 -0.000000546 -0.000000716 -0.000000414 38 1 -0.000000595 -0.000000648 -0.000000249 39 1 0.000000020 0.000000144 0.000000106 40 1 0.000000104 0.000000050 -0.000000067 41 1 0.000000429 0.000000535 0.000000231 42 1 0.000000641 0.000000653 0.000000223 43 1 0.000000352 0.000000231 -0.000000019 44 1 -0.000000248 -0.000000088 0.000000028 45 1 -0.000000306 -0.000000140 0.000000028 46 1 0.000000523 0.000000077 -0.000000333 47 1 0.000000529 -0.000000201 -0.000000582 48 1 0.000000619 0.000000101 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001040 RMS 0.000000393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000092 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= -4.05D-11 DEPred=-3.67D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.49650417D-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= 2.32132168D-03 Quartic linear search produced a step of -0.17271. Iteration 1 RMS(Cart)= 0.00001114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 0.00000 -0.00000 2.63974 R40 2.61646 0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61156 0.00000 -0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.414741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972952 7.928205 6.664837 2 9 0 -2.016155 10.804525 2.820276 3 9 0 2.344726 9.414220 -0.075980 4 8 0 1.087820 8.427463 4.442851 5 7 0 1.127873 11.183916 5.098868 6 7 0 2.113249 10.903742 5.981217 7 7 0 2.743717 12.571466 4.596177 8 7 0 -0.486058 7.382804 6.488528 9 7 0 3.760046 4.253336 12.002153 10 6 0 3.054945 11.759009 5.639433 11 6 0 1.526713 12.177237 4.283531 12 6 0 -0.105705 10.428691 5.104401 13 6 0 -0.056827 9.192875 4.166632 14 6 0 -1.345890 8.330527 4.365785 15 6 0 -1.351024 7.105473 3.440800 16 6 0 -1.469456 7.876124 5.796974 17 6 0 -2.189804 7.236958 8.030572 18 6 0 -0.870089 7.019974 7.764926 19 6 0 2.981405 4.724919 11.288180 20 6 0 0.124254 6.439270 8.684713 21 6 0 -0.111605 6.383499 10.062084 22 6 0 0.818862 5.820898 10.917628 23 6 0 2.013442 5.307997 10.404200 24 6 0 2.264015 5.367370 9.031251 25 6 0 1.324903 5.929153 8.183010 26 6 0 0.055932 9.654896 2.717221 27 6 0 1.166440 9.314372 1.949501 28 6 0 1.262910 9.758375 0.642233 29 6 0 0.289383 10.541635 0.048765 30 6 0 -0.823593 10.889380 0.803624 31 6 0 -0.916900 10.443666 2.108423 32 1 0 3.998592 11.804271 6.164280 33 1 0 0.904302 12.576076 3.495506 34 1 0 0.953501 8.014713 5.316067 35 1 0 -2.208350 8.957936 4.130502 36 1 0 -2.739669 7.013056 8.931714 37 1 0 -1.023540 6.799225 10.475483 38 1 0 0.630509 5.783469 11.984223 39 1 0 3.191757 4.971246 8.635017 40 1 0 1.514488 5.971122 7.117723 41 1 0 1.950161 8.707143 2.381133 42 1 0 0.405461 10.868380 -0.977347 43 1 0 -1.620070 11.499997 0.395497 44 1 0 -0.926492 11.086840 4.818678 45 1 0 -0.258415 10.105045 6.133493 46 1 0 -0.459449 6.501161 3.614703 47 1 0 -2.233437 6.489529 3.626989 48 1 0 -1.363288 7.411824 2.393487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895848 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655787 4.232947 4.793050 0.000000 5 N 5.465225 3.901389 5.602821 2.833725 0.000000 6 N 5.932166 5.201285 6.241945 3.090313 1.352036 7 N 7.649807 5.378875 5.653003 4.465229 2.188366 8 N 2.552095 5.244564 7.431874 2.784458 4.357107 9 N 9.344778 12.672389 13.210570 9.039203 10.129986 10 C 7.215404 5.880029 6.218391 4.049764 2.082438 11 C 6.631129 4.071531 5.225777 3.778732 1.345561 12 C 4.111994 3.001383 5.819802 2.422202 1.446413 13 C 4.042797 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993079 5.875739 2.436859 3.846913 15 C 3.701615 3.809256 5.599698 2.949529 5.052506 16 C 1.736779 4.211311 7.169749 2.945723 4.263210 17 C 1.719411 6.317031 9.540368 5.003186 5.931302 18 C 2.541085 6.331340 8.806092 4.104951 5.332741 19 C 8.190892 11.560390 12.310119 8.009558 9.135743 20 C 3.986166 7.617640 9.514755 4.782758 6.031352 21 C 4.702628 8.695779 10.862742 6.098540 7.015256 22 C 6.074935 9.921743 11.666175 6.984931 7.919307 23 C 6.761099 10.196342 11.260772 6.791578 7.966003 24 C 6.291551 9.298318 9.966200 5.639239 7.112430 25 C 4.977210 7.980654 9.022008 4.504059 6.096169 26 C 5.266808 2.371879 3.619182 2.355670 3.026417 27 C 6.425762 3.620458 2.345400 2.647561 3.662676 28 C 7.587082 4.073152 1.343353 4.030717 4.681025 29 C 7.825935 3.614677 2.347564 4.941175 5.159373 30 C 6.909567 2.344417 3.603893 4.791504 4.726954 31 C 5.596052 1.358424 4.058273 3.678794 3.697543 32 H 7.992301 6.954066 6.883927 4.778990 3.124255 33 H 6.832310 3.481867 4.982737 4.259359 2.135149 34 H 4.152553 4.778167 5.741802 0.975147 3.181419 35 H 2.840390 2.272339 6.215560 3.353163 4.125906 36 H 2.455738 7.228304 10.618625 6.066310 6.858911 37 H 4.426717 8.696546 11.380544 6.595578 7.263751 38 H 6.773529 10.779321 12.710995 8.004508 8.764720 39 H 7.115396 9.744778 9.815240 5.826340 7.440513 40 H 4.916544 7.368533 8.018327 3.656582 5.603433 41 H 6.572207 4.508162 2.587091 2.252228 3.767844 42 H 8.857838 4.504469 2.586076 5.983497 6.127139 43 H 7.341159 2.553452 4.504704 5.757969 5.456445 44 H 4.192049 2.293617 6.120146 3.357229 2.075655 45 H 3.519896 3.815276 6.768392 2.735856 2.038678 46 H 4.202080 4.644717 5.474527 2.605860 5.162415 47 H 3.441684 4.395132 6.574600 3.930898 5.958363 48 H 4.593702 3.481207 4.884386 3.352513 5.268173 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405765 6.398021 0.000000 9 N 9.120938 11.183591 7.630402 0.000000 10 C 1.317228 1.358431 5.693052 9.864913 0.000000 11 C 2.201806 1.316915 5.647995 11.285084 2.085397 12 C 2.432743 3.601248 3.367181 10.032848 3.470694 13 C 3.305906 4.409358 2.975198 10.018132 4.293869 14 C 4.603987 5.896061 2.478614 10.050283 5.722239 15 C 5.734261 6.926679 3.180209 10.370849 6.775098 16 C 4.694272 6.421758 1.299494 8.886875 5.964211 17 C 6.013437 8.036895 2.302590 7.750882 7.326246 18 C 5.212061 7.342999 1.381418 6.859047 6.510151 19 C 8.191178 10.315411 6.490324 1.156906 9.021761 20 C 5.585383 7.821864 2.466975 5.385415 6.794285 21 C 6.483521 8.736129 3.729494 4.826090 7.647417 22 C 7.202701 9.446481 4.874350 3.504855 8.253519 23 C 7.133379 9.328688 5.087712 2.591600 8.087230 24 C 6.322725 8.473429 4.253271 3.507912 7.278945 25 C 5.496900 7.681063 2.874708 4.829508 6.591665 26 C 4.055347 4.388741 4.436092 11.362538 4.686224 27 C 4.435907 4.483454 5.202353 11.549749 4.812307 28 C 5.526273 5.073455 6.548389 12.868136 5.673265 29 C 6.217040 5.551840 7.214574 13.945311 6.354990 30 C 5.952538 5.471615 6.687910 13.800503 6.259741 31 C 4.938826 4.910863 5.360954 12.572983 5.474825 32 H 2.097375 2.149941 6.306076 9.547476 1.080732 33 H 3.230636 2.143582 6.153159 12.238722 3.144724 34 H 3.183383 4.948446 1.961200 8.168746 4.305855 35 H 5.087978 6.147961 3.317773 10.941568 6.150216 36 H 6.884307 8.930864 3.344343 7.699997 8.181732 37 H 6.847257 9.059649 4.065127 5.629828 8.038711 38 H 8.028188 10.253087 5.831574 3.483623 9.046620 39 H 6.587893 8.618371 4.893807 3.489406 7.420644 40 H 5.097146 7.171732 2.528026 5.643667 6.169115 41 H 4.220456 4.524284 4.955778 10.755283 4.599017 42 H 7.165152 6.279500 8.287542 14.949230 7.182950 43 H 6.744883 6.151130 7.440584 14.702864 7.030058 44 H 3.259608 3.965357 4.086841 10.966437 4.120351 45 H 2.507169 4.178442 2.754718 9.210413 3.736047 46 H 5.621555 6.933410 3.006140 9.654335 6.640441 47 H 6.627317 7.918418 3.469824 10.538775 7.732032 48 H 6.095211 6.952787 4.188047 11.338036 6.996783 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380485 1.552108 0.000000 14 C 4.801644 2.546743 1.563646 0.000000 15 C 5.891889 3.919459 2.561059 1.535051 0.000000 16 C 5.455924 2.975747 2.527324 1.506669 2.481831 17 C 7.229050 4.805529 4.827550 3.916471 4.667639 18 C 6.667993 4.391131 4.281427 3.673976 4.351630 19 C 10.330454 8.961160 8.939235 8.924429 9.274608 20 C 7.366245 5.365352 5.294166 4.938757 5.488069 21 C 8.345248 6.398612 6.530846 6.145096 6.774867 22 C 9.214952 7.475306 7.596908 7.342414 7.890596 23 C 9.213357 7.668126 7.634497 7.542099 7.939742 24 C 8.334191 6.830277 6.609486 6.601385 6.880600 25 C 7.367850 5.636516 5.356524 5.241272 5.570716 26 C 3.313417 2.514659 1.525440 2.537089 3.000441 27 C 3.711265 3.579588 2.535115 3.621903 3.666173 28 C 4.379445 4.715227 3.805638 4.765441 4.658596 29 C 4.705255 5.072307 4.346935 5.118572 5.099416 30 C 4.392297 4.384550 3.843941 4.416957 4.642287 31 C 3.702379 3.103891 2.557425 3.121709 3.620389 32 H 3.128339 4.456548 5.220767 6.623063 7.623283 33 H 1.080487 2.867040 3.580535 4.883179 5.917515 34 H 4.326813 2.644619 1.931328 2.507982 3.107117 35 H 4.933357 2.744579 2.164614 1.092171 2.154604 36 H 8.153305 5.766512 5.886872 4.952379 5.664540 37 H 8.588776 6.547058 6.816575 6.306917 7.048958 38 H 10.049085 8.333790 8.556356 8.272500 8.869287 39 H 8.581032 7.288498 6.952835 7.078231 7.222997 40 H 6.822657 5.152515 4.643023 4.617545 4.797674 41 H 3.979948 3.821845 2.729824 3.865829 3.819170 42 H 5.535987 6.119009 5.429691 6.169035 6.063392 43 H 5.047544 5.061104 4.689136 5.087622 5.353325 44 H 2.737437 1.090178 2.183709 2.824582 4.234390 45 H 3.301972 1.089541 2.177438 2.730624 4.176341 46 H 6.050621 4.215427 2.777058 2.167137 1.091028 47 H 6.849802 4.714550 3.512395 2.173208 1.092111 48 H 5.885026 4.246416 2.832494 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607855 5.702157 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718353 3.028918 2.501466 3.717648 1.398531 22 C 5.973396 4.403679 3.772250 2.452564 2.418837 23 C 6.320790 5.198296 4.267480 1.434696 2.793822 24 C 5.540144 4.932871 3.762616 2.453797 2.418188 25 C 4.158402 3.753233 2.486498 3.719712 1.397671 26 C 3.869846 6.254714 5.768852 10.311372 6.779077 27 C 4.880527 7.249789 6.575019 10.562580 7.396989 28 C 6.130256 8.536178 7.923464 11.900634 8.774650 29 C 6.575741 8.987575 8.560702 12.938532 9.562232 30 C 5.867741 8.211912 7.964559 12.743802 9.100190 31 C 4.528023 6.853839 6.612101 11.496468 7.769606 32 H 6.742759 7.914521 7.011107 8.798082 7.081407 33 H 5.746393 7.658100 7.228187 11.255256 8.074450 34 H 2.474105 4.225376 3.211214 7.113457 3.810177 35 H 2.119766 4.262940 4.330783 9.802262 5.703119 36 H 3.490691 1.079139 2.203809 6.596908 2.931262 37 H 4.821515 2.743970 2.723857 4.582881 2.157279 38 H 6.860839 5.069334 4.645773 2.670527 3.401931 39 H 6.182209 5.870264 4.631731 2.672864 3.401049 40 H 3.778536 4.019629 2.684245 4.593210 2.146479 41 H 4.904318 7.156599 6.307581 9.811068 6.943509 42 H 7.639393 10.053121 9.636628 13.957820 10.632568 43 H 6.506235 8.763131 8.656880 13.628125 9.867357 44 H 3.400084 5.170475 5.022246 9.879279 6.135977 45 H 2.558897 3.943995 3.543075 8.124838 4.482530 46 H 2.770008 4.799524 4.202636 8.595159 5.103876 47 H 2.686102 4.466777 4.388919 9.434101 5.580484 48 H 3.436651 5.700038 5.408249 10.257260 6.537444 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042208 9.084508 9.045276 7.945154 6.735450 27 C 8.719944 9.630809 9.394168 8.181361 7.095171 28 C 10.100132 11.012931 10.754774 9.521489 8.457547 29 C 10.849767 11.861614 11.730234 10.552594 9.408147 30 C 10.321287 11.431546 11.461748 10.378813 9.147416 31 C 8.966280 10.098760 10.187341 9.154919 7.893485 32 H 7.840368 8.276821 8.007454 7.256857 6.763201 33 H 9.082952 10.036316 10.088866 9.190143 8.144395 34 H 5.130301 6.017345 5.859939 4.746415 3.564668 35 H 6.797627 8.066604 8.396718 7.543974 6.170917 36 H 2.929301 4.245968 5.259992 5.268306 4.272722 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285361 9.081960 8.713656 7.448265 6.462967 42 H 11.926884 12.928202 12.768832 11.570971 10.447654 43 H 11.040694 12.203106 12.317362 11.281466 10.017610 44 H 7.090752 8.244610 8.557821 7.787004 6.556618 45 H 5.413436 6.511712 6.812631 6.099608 4.913806 46 H 6.457830 7.445103 7.323668 6.167798 4.937665 47 H 6.776714 7.932024 8.084713 7.119856 5.808022 48 H 7.837828 8.941689 8.944268 7.835625 6.553111 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660972 5.655532 6.493277 7.263058 7.268227 33 H 3.139866 3.619056 4.026066 4.049334 3.616185 34 H 3.201535 3.615000 4.998081 5.879699 5.637722 35 H 2.758639 4.033983 4.985817 5.040571 4.088538 36 H 7.308530 8.324965 9.605879 10.026605 9.206686 37 H 8.337310 9.155017 10.520324 11.155530 10.503057 38 H 10.059593 10.651298 12.034972 12.853470 12.377017 39 H 8.172532 8.225617 9.514287 10.638455 10.605567 40 H 5.921317 6.165142 7.505901 8.506505 8.338089 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726122 3.969153 4.899081 4.952542 4.021223 45 H 3.460110 4.490119 5.708638 6.124917 5.416836 46 H 3.319207 3.651105 4.734083 5.440780 5.224101 47 H 4.011038 4.727881 5.640795 5.965557 5.414585 48 H 2.674015 3.196300 3.933206 4.245557 3.861648 31 32 33 34 35 31 C 0.000000 32 H 6.516385 0.000000 33 H 3.128570 4.158445 0.000000 34 H 4.437025 4.934855 4.911507 0.000000 35 H 2.822063 7.124886 4.814848 3.506071 0.000000 36 H 7.851679 8.718865 8.589416 5.264572 5.207350 37 H 9.126939 8.298118 9.263296 5.657356 6.806070 38 H 11.029204 9.025840 10.875330 7.038969 8.934053 39 H 9.456472 7.310660 9.459411 5.028709 8.083657 40 H 7.142015 6.411353 7.557658 2.781534 5.630637 41 H 3.363022 5.300988 4.159843 3.175945 4.518452 42 H 3.383933 8.049181 4.813677 6.931870 6.047473 43 H 2.131760 8.058585 4.140103 6.556102 4.556140 44 H 2.785542 5.155754 2.705626 3.635895 2.578561 45 H 4.092610 4.583713 3.796957 2.550768 3.021602 46 H 4.245172 7.382239 6.227248 2.679908 3.059485 47 H 4.435595 8.574526 6.848996 3.916087 2.519362 48 H 3.077757 7.890642 5.746817 3.777891 2.474230 36 37 38 39 40 36 H 0.000000 37 H 2.318200 0.000000 38 H 4.710393 2.458441 0.000000 39 H 6.280035 4.949500 4.293819 0.000000 40 H 4.740680 4.289743 4.949693 2.472886 0.000000 41 H 8.232530 8.831848 10.124658 7.389827 5.487340 42 H 11.088050 12.237948 13.925131 11.616246 9.525924 43 H 9.708406 11.138188 13.116493 11.561486 9.251066 44 H 6.066333 7.098768 9.049588 8.302102 6.116744 45 H 4.852531 5.510602 7.327841 6.672121 4.604478 46 H 5.807930 6.890381 8.470653 6.393395 4.055677 47 H 5.354479 6.961438 8.862509 7.537788 5.147903 48 H 6.693418 8.112297 9.930206 8.103182 5.716260 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458667 5.951112 4.496252 0.000000 45 H 4.572980 7.182441 6.060082 1.771718 0.000000 46 H 3.492029 6.395904 6.057944 4.764046 4.401443 47 H 4.896167 6.880264 5.993626 4.925798 4.822367 48 H 3.557660 5.141865 4.557528 4.424713 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5211940843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 481. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 481. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1366 735. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000061 -0.000000743 -0.000000624 2 9 0.000000090 -0.000000132 -0.000000002 3 9 0.000000609 0.000000882 0.000000469 4 8 0.000000059 0.000000202 0.000000152 5 7 -0.000000353 0.000000270 0.000000573 6 7 -0.000000376 -0.000000002 0.000000372 7 7 -0.000000862 0.000000485 0.000000893 8 7 0.000000123 -0.000000196 -0.000000154 9 7 -0.000000429 -0.000000142 0.000000063 10 6 -0.000000497 0.000000438 0.000000816 11 6 0.000000116 0.000000313 0.000000164 12 6 -0.000000354 -0.000000070 0.000000197 13 6 0.000000323 0.000000032 -0.000000174 14 6 0.000000254 -0.000000138 -0.000000238 15 6 0.000000608 -0.000000078 -0.000000422 16 6 -0.000000177 -0.000000322 -0.000000483 17 6 -0.000000209 -0.000000626 -0.000000372 18 6 -0.000000197 -0.000000385 -0.000000357 19 6 -0.000000111 -0.000000320 0.000000228 20 6 -0.000000144 -0.000000372 -0.000000141 21 6 -0.000000410 -0.000000500 -0.000000393 22 6 -0.000000446 -0.000000416 -0.000000171 23 6 -0.000000400 -0.000000180 -0.000000137 24 6 -0.000000049 -0.000000129 -0.000000075 25 6 -0.000000227 -0.000000049 -0.000000073 26 6 0.000000089 0.000000287 0.000000040 27 6 0.000000372 0.000000508 0.000000171 28 6 0.000000698 0.000000557 0.000000112 29 6 0.000000515 0.000000545 0.000000277 30 6 0.000000364 0.000000286 0.000000023 31 6 0.000000269 0.000000115 0.000000043 32 1 -0.000000598 0.000000462 0.000000911 33 1 -0.000000286 0.000000184 0.000000512 34 1 0.000000132 0.000000134 0.000000136 35 1 0.000000210 -0.000000120 -0.000000353 36 1 -0.000000271 -0.000000789 -0.000000593 37 1 -0.000000519 -0.000000638 -0.000000428 38 1 -0.000000541 -0.000000599 -0.000000222 39 1 0.000000012 0.000000057 0.000000110 40 1 0.000000076 -0.000000012 -0.000000138 41 1 0.000000451 0.000000542 0.000000248 42 1 0.000000649 0.000000646 0.000000229 43 1 0.000000362 0.000000207 -0.000000011 44 1 -0.000000251 0.000000011 -0.000000025 45 1 -0.000000360 -0.000000230 0.000000098 46 1 0.000000507 0.000000112 -0.000000378 47 1 0.000000517 -0.000000207 -0.000000539 48 1 0.000000601 0.000000116 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000911 RMS 0.000000379 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 0.000000085 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= 4.09D-11 DEPred=-1.41D-12 R=-2.89D+01 Trust test=-2.89D+01 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.32229123D-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= 2.32132175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 -0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 -0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90275 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 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2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A60 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A61 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10695 0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08219 -0.00000 0.00000 -0.00000 -0.00000 2.08219 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.10458 0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 0.00000 0.00000 0.00000 2.09205 A70 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A71 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A72 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A73 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A74 2.13868 -0.00000 0.00000 -0.00000 -0.00000 2.13868 A75 2.06293 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A77 2.12373 -0.00000 0.00000 -0.00000 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3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D30 0.89624 0.00000 0.00000 -0.00002 -0.00002 0.89622 D31 3.01448 -0.00000 0.00000 -0.00002 -0.00002 3.01446 D32 -1.15065 -0.00000 0.00000 -0.00002 -0.00002 -1.15067 D33 3.02708 0.00000 0.00000 -0.00002 -0.00002 3.02706 D34 -1.13787 -0.00000 0.00000 -0.00002 -0.00002 -1.13789 D35 0.98018 -0.00000 0.00000 -0.00002 -0.00002 0.98016 D36 -1.16550 -0.00000 0.00000 -0.00002 -0.00002 -1.16551 D37 0.95274 -0.00000 0.00000 -0.00002 -0.00002 0.95272 D38 3.07080 -0.00000 0.00000 -0.00002 -0.00002 3.07078 D39 -1.04190 -0.00000 0.00000 -0.00001 -0.00001 -1.04190 D40 1.08789 -0.00000 0.00000 -0.00001 -0.00001 1.08789 D41 -3.13039 -0.00000 0.00000 -0.00001 -0.00001 -3.13039 D42 3.12659 -0.00000 0.00000 -0.00001 -0.00001 3.12658 D43 -1.02681 -0.00000 0.00000 -0.00001 -0.00001 -1.02681 D44 1.03810 -0.00000 0.00000 -0.00001 -0.00001 1.03810 D45 1.01736 0.00000 0.00000 -0.00001 -0.00001 1.01736 D46 -3.13604 0.00000 0.00000 -0.00000 -0.00000 -3.13604 D47 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0.00000 0.00000 0.00864 D84 -3.13946 -0.00000 0.00000 0.00000 0.00000 -3.13946 D85 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D86 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D87 -3.11616 -0.00000 0.00000 0.00000 0.00000 -3.11616 D88 0.01612 0.00000 0.00000 0.00000 0.00000 0.01612 D89 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D90 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D91 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D92 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D93 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D94 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D95 -0.00492 0.00000 0.00000 0.00000 0.00000 -0.00492 D96 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D97 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D98 -3.13546 0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D100 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D101 -3.12467 0.00000 0.00000 0.00000 0.00000 -3.12467 D102 0.01280 0.00000 0.00000 0.00000 0.00000 0.01280 D103 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 -0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.428957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972958 7.928171 6.664821 2 9 0 -2.016161 10.804522 2.820278 3 9 0 2.344720 9.414234 -0.075987 4 8 0 1.087817 8.427459 4.442844 5 7 0 1.127874 11.183898 5.098885 6 7 0 2.113229 10.903718 5.981256 7 7 0 2.743738 12.571439 4.596231 8 7 0 -0.486057 7.382801 6.488519 9 7 0 3.760061 4.253377 12.002159 10 6 0 3.054937 11.758981 5.639496 11 6 0 1.526740 12.177213 4.283554 12 6 0 -0.105711 10.428685 5.104396 13 6 0 -0.056830 9.192871 4.166625 14 6 0 -1.345894 8.330523 4.365776 15 6 0 -1.351033 7.105476 3.440781 16 6 0 -1.469459 7.876110 5.796962 17 6 0 -2.189805 7.236934 8.030559 18 6 0 -0.870087 7.019967 7.764916 19 6 0 2.981417 4.724952 11.288183 20 6 0 0.124260 6.439274 8.684706 21 6 0 -0.111581 6.383549 10.062081 22 6 0 0.818888 5.820958 10.917629 23 6 0 2.013452 5.308021 10.404199 24 6 0 2.264007 5.367349 9.031244 25 6 0 1.324893 5.929124 8.183000 26 6 0 0.055927 9.654896 2.717216 27 6 0 1.166435 9.314376 1.949494 28 6 0 1.262904 9.758384 0.642227 29 6 0 0.289376 10.541645 0.048763 30 6 0 -0.823600 10.889386 0.803625 31 6 0 -0.916905 10.443667 2.108422 32 1 0 3.998571 11.804240 6.164366 33 1 0 0.904351 12.576053 3.495513 34 1 0 0.953501 8.014715 5.316063 35 1 0 -2.208353 8.957936 4.130499 36 1 0 -2.739669 7.013022 8.931699 37 1 0 -1.023503 6.799306 10.475479 38 1 0 0.630550 5.783564 11.984228 39 1 0 3.191736 4.971197 8.635009 40 1 0 1.514463 5.971059 7.117709 41 1 0 1.950157 8.707146 2.381123 42 1 0 0.405453 10.868395 -0.977347 43 1 0 -1.620078 11.500004 0.395500 44 1 0 -0.926486 11.086844 4.818660 45 1 0 -0.258442 10.105039 6.133485 46 1 0 -0.459456 6.501164 3.614673 47 1 0 -2.233444 6.489530 3.626973 48 1 0 -1.363305 7.411836 2.393471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895852 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655788 4.232945 4.793053 0.000000 5 N 5.465230 3.901402 5.602832 2.833717 0.000000 6 N 5.932153 5.201296 6.241982 3.090314 1.352036 7 N 7.649812 5.378907 5.653032 4.465218 2.188366 8 N 2.552095 5.244557 7.431874 2.784453 4.357085 9 N 9.344776 12.672378 13.210573 9.039198 10.129942 10 C 7.215394 5.880052 6.218440 4.049763 2.082438 11 C 6.631145 4.071561 5.225777 3.778715 1.345561 12 C 4.112007 3.001377 5.819802 2.422203 1.446413 13 C 4.042802 2.872115 4.880185 1.404410 2.497363 14 C 2.845142 2.993074 5.875740 2.436860 3.846911 15 C 3.701608 3.809246 5.599698 2.949535 5.052506 16 C 1.736779 4.211309 7.169749 2.945722 4.263204 17 C 1.719412 6.317030 9.540369 5.003185 5.931293 18 C 2.541085 6.331333 8.806092 4.104946 5.332719 19 C 8.190890 11.560379 12.310122 8.009553 9.135700 20 C 3.986164 7.617631 9.514755 4.782752 6.031319 21 C 4.702628 8.695754 10.862730 6.098521 7.015192 22 C 6.074934 9.921719 11.666164 6.984914 7.919241 23 C 6.761096 10.196331 11.260774 6.791572 7.965961 24 C 6.291547 9.298321 9.966215 5.639248 7.112418 25 C 4.977206 7.980660 9.022023 4.504071 6.096165 26 C 5.266812 2.371879 3.619181 2.355671 3.026428 27 C 6.425765 3.620458 2.345400 2.647564 3.662685 28 C 7.587084 4.073153 1.343353 4.030720 4.681038 29 C 7.825937 3.614678 2.347564 4.941177 5.159389 30 C 6.909570 2.344417 3.603893 4.791505 4.726971 31 C 5.596056 1.358424 4.058272 3.678795 3.697558 32 H 7.992283 6.954089 6.883993 4.778993 3.124255 33 H 6.832339 3.481904 4.982708 4.259335 2.135149 34 H 4.152556 4.778165 5.741807 0.975147 3.181398 35 H 2.840391 2.272333 6.215562 3.353163 4.125905 36 H 2.455739 7.228305 10.618627 6.066309 6.858904 37 H 4.426717 8.696507 11.380519 6.595547 7.263665 38 H 6.773530 10.779289 12.710977 8.004483 8.764638 39 H 7.115392 9.744792 9.815268 5.826361 7.440521 40 H 4.916538 7.368554 8.018357 3.656615 5.603463 41 H 6.572210 4.508161 2.587091 2.252232 3.767848 42 H 8.857839 4.504470 2.586076 5.983499 6.127156 43 H 7.341162 2.553453 4.504704 5.757970 5.456463 44 H 4.192084 2.293606 6.120129 3.357228 2.075655 45 H 3.519897 3.815258 6.768398 2.735865 2.038678 46 H 4.202076 4.644705 5.474519 2.605865 5.162413 47 H 3.441670 4.395125 6.574602 3.930902 5.958362 48 H 4.593693 3.481193 4.884391 3.352524 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257682 0.000000 8 N 4.405730 6.397991 0.000000 9 N 9.120876 11.183508 7.630402 0.000000 10 C 1.317228 1.358431 5.693016 9.864826 0.000000 11 C 2.201806 1.316914 5.647974 11.285024 2.085397 12 C 2.432742 3.601248 3.367175 10.032835 3.470694 13 C 3.305910 4.409361 2.975194 10.018126 4.293875 14 C 4.603980 5.896063 2.478615 10.050286 5.722237 15 C 5.734262 6.926685 3.180220 10.370870 6.775104 16 C 4.694254 6.421751 1.299494 8.886875 5.964196 17 C 6.013406 8.036878 2.302590 7.750879 7.326214 18 C 5.212018 7.342965 1.381418 6.859047 6.510106 19 C 8.191115 10.315331 6.490324 1.156906 9.021676 20 C 5.585329 7.821812 2.466975 5.385415 6.794222 21 C 6.483428 8.736037 3.729488 4.826090 7.647311 22 C 7.202607 9.446381 4.874346 3.504855 8.253407 23 C 7.133317 9.328615 5.087712 2.591600 8.087149 24 C 6.322701 8.473393 4.253275 3.507912 7.278907 25 C 5.496884 7.681040 2.874714 4.829508 6.591639 26 C 4.055367 4.388763 4.436089 11.362534 4.686251 27 C 4.435936 4.483476 5.202351 11.549748 4.812343 28 C 5.526307 5.073489 6.548388 12.868137 5.673311 29 C 6.217073 5.551884 7.214572 13.945309 6.355039 30 C 5.952565 5.471660 6.687907 13.800498 6.259784 31 C 4.938846 4.910898 5.360949 12.572976 5.474857 32 H 2.097375 2.149941 6.306035 9.547369 1.080732 33 H 3.230636 2.143583 6.153145 12.238671 3.144724 34 H 3.183361 4.948418 1.961197 8.168740 4.305830 35 H 5.087970 6.147969 3.317772 10.941566 6.150215 36 H 6.884275 8.930847 3.344343 7.699991 8.181698 37 H 6.847140 9.059535 4.065116 5.629830 8.038581 38 H 8.028075 10.252966 5.831568 3.483623 9.046485 39 H 6.587898 8.618359 4.893815 3.489406 7.420636 40 H 5.097173 7.171749 2.528038 5.643669 6.169135 41 H 4.220483 4.524293 4.955778 10.755285 4.599046 42 H 7.165187 6.279547 8.287540 14.949229 7.183002 43 H 6.744909 6.151178 7.440581 14.702858 7.030101 44 H 3.259606 3.965356 4.086849 10.966433 4.120348 45 H 2.507166 4.178440 2.754712 9.210410 3.736044 46 H 5.621557 6.933408 3.006158 9.654366 6.640445 47 H 6.627312 7.918423 3.469833 10.538796 7.732033 48 H 6.095222 6.952802 4.188057 11.338061 6.996800 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380484 1.552108 0.000000 14 C 4.801647 2.546742 1.563646 0.000000 15 C 5.891890 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975751 2.527326 1.506669 2.481831 17 C 7.229047 4.805534 4.827552 3.916472 4.667641 18 C 6.667972 4.391127 4.281424 3.673976 4.351639 19 C 10.330397 8.961147 8.939230 8.924432 9.274628 20 C 7.366209 5.365343 5.294161 4.938758 5.488083 21 C 8.345179 6.398578 6.530826 6.145090 6.774883 22 C 9.214879 7.475274 7.596890 7.342410 7.890615 23 C 9.213305 7.668114 7.634491 7.542101 7.939760 24 C 8.334169 6.830287 6.609495 6.601392 6.880616 25 C 7.367838 5.636531 5.356535 5.241280 5.570729 26 C 3.313426 2.514658 1.525440 2.537088 3.000437 27 C 3.711266 3.579588 2.535116 3.621903 3.666173 28 C 4.379453 4.715226 3.805638 4.765441 4.658594 29 C 4.705274 5.072304 4.346934 5.118571 5.099410 30 C 4.392324 4.384546 3.843940 4.416955 4.642279 31 C 3.702403 3.103888 2.557424 3.121707 3.620382 32 H 3.128339 4.456548 5.220775 6.623061 7.623290 33 H 1.080487 2.867040 3.580529 4.883184 5.917514 34 H 4.326786 2.644615 1.931328 2.507987 3.107133 35 H 4.933366 2.744573 2.164613 1.092171 2.154604 36 H 8.153304 5.766518 5.886874 4.952380 5.664542 37 H 8.588688 6.547005 6.816542 6.306904 7.048971 38 H 10.048994 8.333746 8.556330 8.272493 8.869307 39 H 8.581029 7.288524 6.952854 7.078243 7.223013 40 H 6.822678 5.152556 4.643052 4.617559 4.797684 41 H 3.979936 3.821846 2.729825 3.865831 3.819173 42 H 5.536007 6.119006 5.429691 6.169034 6.063387 43 H 5.047578 5.061099 4.689135 5.087620 5.353316 44 H 2.737438 1.090178 2.183709 2.824590 4.234392 45 H 3.301973 1.089541 2.177438 2.730615 4.176337 46 H 6.050613 4.215428 2.777057 2.167137 1.091028 47 H 6.849805 4.714549 3.512396 2.173208 1.092111 48 H 5.885032 4.246415 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028921 2.501465 3.717648 1.398531 22 C 5.973392 4.403680 3.772249 2.452564 2.418836 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540147 4.932865 3.762616 2.453798 2.418187 25 C 4.158405 3.753226 2.486497 3.719713 1.397670 26 C 3.869846 6.254715 5.768849 10.311368 6.779072 27 C 4.880528 7.249791 6.575018 10.562579 7.396987 28 C 6.130257 8.536179 7.923463 11.900634 8.774649 29 C 6.575740 8.987576 8.560700 12.938530 9.562229 30 C 5.867741 8.211912 7.964555 12.743797 9.100186 31 C 4.528022 6.853839 6.612097 11.496461 7.769601 32 H 6.742739 7.914478 7.011052 8.797978 7.081331 33 H 5.746399 7.658110 7.228176 11.255208 8.074424 34 H 2.474108 4.225376 3.211210 7.113451 3.810171 35 H 2.119766 4.262940 4.330781 9.802260 5.703116 36 H 3.490692 1.079139 2.203808 6.596902 2.931259 37 H 4.821505 2.743978 2.723854 4.582883 2.157278 38 H 6.860835 5.069338 4.645773 2.670527 3.401931 39 H 6.182215 5.870257 4.631731 2.672864 3.401049 40 H 3.778543 4.019619 2.684243 4.593211 2.146479 41 H 4.904319 7.156601 6.307581 9.811069 6.943508 42 H 7.639393 10.053121 9.636626 13.957819 10.632566 43 H 6.506234 8.763131 8.656876 13.628119 9.867352 44 H 3.400103 5.170500 5.022259 9.879276 6.135982 45 H 2.558893 3.943993 3.543070 8.124834 4.482524 46 H 2.770012 4.799532 4.202652 8.595190 5.103899 47 H 2.686100 4.466776 4.388927 9.434122 5.580498 48 H 3.436650 5.700039 5.408257 10.257283 6.537458 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042189 9.084490 9.045271 7.945163 6.735462 27 C 8.719928 9.630795 9.394166 8.181373 7.095184 28 C 10.100117 11.012918 10.754773 9.521502 8.457560 29 C 10.849750 11.861598 11.730231 10.552605 9.408159 30 C 10.321267 11.431528 11.461742 10.378821 9.147426 31 C 8.966259 10.098740 10.187334 9.154926 7.893494 32 H 7.840244 8.276687 8.007355 7.256808 6.763167 33 H 9.082899 10.036256 10.088823 9.190125 8.144389 34 H 5.130281 6.017327 5.859933 4.746424 3.564680 35 H 6.797616 8.066595 8.396715 7.543979 6.170923 36 H 2.929308 4.245971 5.259985 5.268294 4.272710 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285348 9.081949 8.713656 7.448279 6.462982 42 H 11.926867 12.928187 12.768830 11.570982 10.447666 43 H 11.040673 12.203086 12.317355 11.281473 10.017620 44 H 7.090734 8.244593 8.557820 7.787023 6.556643 45 H 5.413402 6.511684 6.812627 6.099628 4.913830 46 H 6.457857 7.445133 7.323696 6.167822 4.937686 47 H 6.776737 7.932048 8.084732 7.119867 5.808029 48 H 7.837842 8.941707 8.944288 7.835646 6.553128 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.661003 5.655578 6.493336 7.263117 7.268276 33 H 3.139861 3.619033 4.026047 4.049332 3.616203 34 H 3.201537 3.615004 4.998085 5.879702 5.637724 35 H 2.758639 4.033985 4.985819 5.040571 4.088537 36 H 7.308532 8.324966 9.605881 10.026606 9.206688 37 H 8.337278 9.154989 10.520296 11.155499 10.503023 38 H 10.059568 10.651277 12.034951 12.853445 12.376989 39 H 8.172552 8.225641 9.514312 10.638478 10.605587 40 H 5.921344 6.165171 7.505929 8.506532 8.338114 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726110 3.969140 4.899064 4.952522 4.021205 45 H 3.460109 4.490123 5.708641 6.124914 5.416828 46 H 3.319198 3.651097 4.734073 5.440768 5.224088 47 H 4.011037 4.727882 5.640795 5.965555 5.414581 48 H 2.674014 3.196304 3.933207 4.245553 3.861639 31 32 33 34 35 31 C 0.000000 32 H 6.516421 0.000000 33 H 3.128589 4.158446 0.000000 34 H 4.437025 4.934832 4.911480 0.000000 35 H 2.822061 7.124884 4.814863 3.506074 0.000000 36 H 7.851681 8.718817 8.589430 5.264571 5.207351 37 H 9.126904 8.297969 9.263226 5.657325 6.806050 38 H 11.029176 9.025679 10.875255 7.038945 8.934040 39 H 9.456490 7.310645 9.459408 5.028728 8.083667 40 H 7.142040 6.411369 7.557678 2.781570 5.630650 41 H 3.363022 5.301029 4.159810 3.175950 4.518454 42 H 3.383933 8.049247 4.813676 6.931873 6.047473 43 H 2.131760 8.058634 4.140133 6.556103 4.556138 44 H 2.785526 5.155751 2.705629 3.635896 2.578565 45 H 4.092600 4.583709 3.796959 2.550773 3.021581 46 H 4.245160 7.382246 6.227235 2.679928 3.059485 47 H 4.435591 8.574527 6.849000 3.916100 2.519364 48 H 3.077747 7.890664 5.746817 3.777909 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318223 0.000000 38 H 4.710401 2.458444 0.000000 39 H 6.280020 4.949500 4.293819 0.000000 40 H 4.740663 4.289742 4.949694 2.472887 0.000000 41 H 8.232531 8.831824 10.124639 7.389853 5.487372 42 H 11.088051 12.237918 13.925107 11.616270 9.525951 43 H 9.708407 11.138152 13.116464 11.561505 9.251090 44 H 6.066361 7.098732 9.049558 8.302133 6.116790 45 H 4.852531 5.510545 7.327799 6.672158 4.604529 46 H 5.807937 6.890406 8.470686 6.393417 4.055691 47 H 5.354477 6.961462 8.862538 7.537795 5.147899 48 H 6.693418 8.112306 9.930224 8.103204 5.716276 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458658 5.951091 4.496233 0.000000 45 H 4.572990 7.182438 6.060070 1.771719 0.000000 46 H 3.492026 6.395891 6.057930 4.764049 4.401448 47 H 4.896171 6.880261 5.993620 4.925804 4.822359 48 H 3.557670 5.141860 4.557515 4.424708 4.739386 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308877 0.0724180 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5215337666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000052 -0.000001 -0.000006 Rot= 1.000000 -0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1285 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3128 1506. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000075 -0.000000513 -0.000000533 2 9 0.000000046 -0.000000030 -0.000000254 3 9 0.000000768 0.000000824 0.000000367 4 8 0.000000156 0.000000324 -0.000000103 5 7 -0.000000113 0.000000179 -0.000000156 6 7 -0.000000406 0.000000231 0.000001153 7 7 -0.000000679 0.000000318 0.000000458 8 7 -0.000000008 -0.000000350 -0.000000272 9 7 -0.000000276 -0.000000275 0.000000192 10 6 -0.000000526 0.000000206 0.000000476 11 6 -0.000000322 0.000000772 0.000000861 12 6 -0.000000428 -0.000000206 0.000000091 13 6 0.000000120 0.000000001 0.000000075 14 6 0.000000100 -0.000000365 -0.000000256 15 6 0.000000488 0.000000036 -0.000000437 16 6 0.000000097 -0.000000043 -0.000000322 17 6 -0.000000215 -0.000000535 -0.000000562 18 6 -0.000000121 -0.000000434 -0.000000280 19 6 -0.000000740 0.000000105 -0.000000357 20 6 -0.000000191 -0.000000341 -0.000000295 21 6 -0.000000367 -0.000000594 -0.000000178 22 6 -0.000000284 -0.000000676 -0.000000251 23 6 -0.000000218 -0.000000320 -0.000000010 24 6 -0.000000047 -0.000000026 0.000000241 25 6 0.000000125 -0.000000119 -0.000000067 26 6 0.000000320 0.000000217 0.000000102 27 6 0.000000451 0.000000486 0.000000189 28 6 0.000000501 0.000000627 0.000000325 29 6 0.000000485 0.000000527 0.000000205 30 6 0.000000359 0.000000290 0.000000075 31 6 0.000000248 0.000000180 -0.000000064 32 1 -0.000000561 0.000000414 0.000000854 33 1 -0.000000237 0.000000223 0.000000661 34 1 -0.000000004 0.000000056 0.000000048 35 1 0.000000187 -0.000000263 -0.000000308 36 1 -0.000000337 -0.000000782 -0.000000609 37 1 -0.000000559 -0.000000770 -0.000000363 38 1 -0.000000661 -0.000000669 -0.000000295 39 1 0.000000005 0.000000194 0.000000081 40 1 0.000000157 0.000000088 -0.000000064 41 1 0.000000452 0.000000527 0.000000278 42 1 0.000000633 0.000000641 0.000000247 43 1 0.000000349 0.000000204 -0.000000004 44 1 -0.000000220 -0.000000163 0.000000200 45 1 -0.000000282 -0.000000076 0.000000121 46 1 0.000000608 0.000000039 -0.000000298 47 1 0.000000605 -0.000000185 -0.000000603 48 1 0.000000614 0.000000023 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001153 RMS 0.000000392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000599 RMS 0.000000142 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= -1.18D-11 DEPred=-3.43D-11 R= 3.45D-01 Trust test= 3.45D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-4.62851598D-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: 0.32732 0.67268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 0.00000 -0.00000 2.06014 R20 2.05893 0.00000 -0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 0.00000 0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 0.00000 -0.00000 2.61534 R46 2.04340 0.00000 -0.00000 0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 0.00000 2.04736 A1 1.56136 0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 -0.00000 0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 -0.00000 0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 0.00000 2.14562 A14 2.20805 0.00000 -0.00000 0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 0.00000 0.00000 1.96770 A16 1.90274 0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91619 0.00000 -0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 0.00000 -0.00000 1.91854 A22 1.92441 0.00000 -0.00000 0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 -0.00000 0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A26 1.92729 -0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 -0.00000 -0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 -0.00000 0.00000 -0.00000 1.93363 A29 1.88257 0.00000 0.00000 -0.00000 0.00000 1.88258 A30 1.90861 -0.00000 -0.00000 0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 -0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 -0.00000 -0.00000 0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 -0.00000 0.00000 -0.00000 1.88901 A39 1.98293 0.00000 0.00000 -0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 -0.00000 0.00000 2.13722 A41 2.16270 0.00000 -0.00000 0.00000 -0.00000 2.16270 A42 1.92843 0.00000 0.00000 -0.00000 0.00000 1.92843 A43 2.11136 -0.00000 -0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 -0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 -0.00000 -0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 0.00000 -0.00000 0.00000 -0.00000 2.08586 A47 2.20697 -0.00000 0.00000 -0.00000 0.00000 2.20697 A48 2.11367 -0.00000 0.00000 -0.00000 0.00000 2.11367 A49 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 -0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.904131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972955 7.928191 6.664831 2 9 0 -2.016159 10.804523 2.820275 3 9 0 2.344723 9.414224 -0.075984 4 8 0 1.087818 8.427461 4.442847 5 7 0 1.127875 11.183907 5.098876 6 7 0 2.113240 10.903730 5.981236 7 7 0 2.743731 12.571449 4.596201 8 7 0 -0.486057 7.382805 6.488525 9 7 0 3.760052 4.253352 12.002156 10 6 0 3.054943 11.758993 5.639463 11 6 0 1.526730 12.177223 4.283540 12 6 0 -0.105707 10.428689 5.104397 13 6 0 -0.056829 9.192874 4.166628 14 6 0 -1.345893 8.330527 4.365782 15 6 0 -1.351032 7.105477 3.440792 16 6 0 -1.469457 7.876119 5.796969 17 6 0 -2.189804 7.236949 8.030567 18 6 0 -0.870087 7.019973 7.764923 19 6 0 2.981411 4.724933 11.288181 20 6 0 0.124257 6.439274 8.684711 21 6 0 -0.111599 6.383511 10.062082 22 6 0 0.818869 5.820914 10.917628 23 6 0 2.013447 5.308009 10.404200 24 6 0 2.264018 5.367374 9.031250 25 6 0 1.324905 5.929154 8.183008 26 6 0 0.055929 9.654895 2.717218 27 6 0 1.166437 9.314373 1.949497 28 6 0 1.262907 9.758377 0.642229 29 6 0 0.289379 10.541637 0.048763 30 6 0 -0.823597 10.889380 0.803622 31 6 0 -0.916903 10.443665 2.108421 32 1 0 3.998584 11.804253 6.164321 33 1 0 0.904330 12.576063 3.495506 34 1 0 0.953501 8.014715 5.316065 35 1 0 -2.208352 8.957939 4.130504 36 1 0 -2.739669 7.013043 8.931708 37 1 0 -1.023532 6.799241 10.475480 38 1 0 0.630518 5.783491 11.984224 39 1 0 3.191758 4.971246 8.635016 40 1 0 1.514488 5.971116 7.117720 41 1 0 1.950159 8.707144 2.381128 42 1 0 0.405456 10.868383 -0.977349 43 1 0 -1.620074 11.499997 0.395496 44 1 0 -0.926488 11.086844 4.818668 45 1 0 -0.258428 10.105044 6.133489 46 1 0 -0.459455 6.501165 3.614685 47 1 0 -2.233443 6.489531 3.626986 48 1 0 -1.363305 7.411832 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895851 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655788 4.232946 4.793051 0.000000 5 N 5.465228 3.901397 5.602826 2.833721 0.000000 6 N 5.932159 5.201293 6.241964 3.090313 1.352037 7 N 7.649809 5.378893 5.653015 4.465222 2.188366 8 N 2.552095 5.244561 7.431874 2.784456 4.357096 9 N 9.344777 12.672387 13.210572 9.039202 10.129967 10 C 7.215399 5.880043 6.218414 4.049762 2.082438 11 C 6.631138 4.071549 5.225775 3.778722 1.345561 12 C 4.112001 3.001381 5.819802 2.422203 1.446413 13 C 4.042800 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701611 3.809249 5.599699 2.949534 5.052506 16 C 1.736779 4.211311 7.169750 2.945723 4.263207 17 C 1.719411 6.317031 9.540368 5.003186 5.931298 18 C 2.541085 6.331338 8.806092 4.104949 5.332730 19 C 8.190891 11.560387 12.310121 8.009557 9.135723 20 C 3.986165 7.617637 9.514755 4.782756 6.031336 21 C 4.702628 8.695773 10.862740 6.098536 7.015235 22 C 6.074934 9.921737 11.666174 6.984928 7.919284 23 C 6.761098 10.196338 11.260773 6.791576 7.965983 24 C 6.291550 9.298317 9.966204 5.639239 7.112415 25 C 4.977209 7.980654 9.022011 4.504060 6.096157 26 C 5.266811 2.371879 3.619182 2.355671 3.026423 27 C 6.425764 3.620458 2.345400 2.647562 3.662680 28 C 7.587084 4.073153 1.343353 4.030718 4.681032 29 C 7.825937 3.614677 2.347564 4.941176 5.159383 30 C 6.909570 2.344417 3.603893 4.791504 4.726964 31 C 5.596055 1.358424 4.058273 3.678794 3.697552 32 H 7.992291 6.954080 6.883959 4.778991 3.124255 33 H 6.832326 3.481888 4.982719 4.259344 2.135149 34 H 4.152555 4.778167 5.741804 0.975147 3.181408 35 H 2.840390 2.272335 6.215563 3.353163 4.125905 36 H 2.455738 7.228306 10.618626 6.066310 6.858907 37 H 4.426717 8.696537 11.380539 6.595572 7.263727 38 H 6.773529 10.779314 12.710992 8.004503 8.764695 39 H 7.115395 9.744780 9.815246 5.826343 7.440502 40 H 4.916542 7.368535 8.018332 3.656586 5.603427 41 H 6.572209 4.508162 2.587091 2.252229 3.767845 42 H 8.857839 4.504470 2.586076 5.983497 6.127149 43 H 7.341161 2.553452 4.504704 5.757969 5.456457 44 H 4.192068 2.293613 6.120138 3.357229 2.075655 45 H 3.519896 3.815268 6.768395 2.735861 2.038678 46 H 4.202080 4.644707 5.474519 2.605863 5.162413 47 H 3.441674 4.395128 6.574604 3.930900 5.958363 48 H 4.593695 3.481196 4.884393 3.352523 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405747 6.398004 0.000000 9 N 9.120910 11.183552 7.630403 0.000000 10 C 1.317228 1.358431 5.693032 9.864872 0.000000 11 C 2.201806 1.316914 5.647984 11.285056 2.085397 12 C 2.432743 3.601248 3.367178 10.032844 3.470694 13 C 3.305908 4.409358 2.975196 10.018131 4.293872 14 C 4.603983 5.896061 2.478615 10.050285 5.722237 15 C 5.734262 6.926681 3.180216 10.370861 6.775101 16 C 4.694262 6.421754 1.299494 8.886875 5.964203 17 C 6.013421 8.036886 2.302590 7.750881 7.326230 18 C 5.212039 7.342981 1.381418 6.859047 6.510127 19 C 8.191149 10.315373 6.490325 1.156906 9.021720 20 C 5.585355 7.821837 2.466975 5.385415 6.794253 21 C 6.483486 8.736095 3.729493 4.826090 7.647376 22 C 7.202665 9.446442 4.874350 3.504855 8.253475 23 C 7.133349 9.328652 5.087712 2.591600 8.087190 24 C 6.322702 8.473399 4.253272 3.507912 7.278913 25 C 5.496879 7.681038 2.874710 4.829508 6.591637 26 C 4.055358 4.388752 4.436091 11.362538 4.686238 27 C 4.435922 4.483463 5.202352 11.549750 4.812324 28 C 5.526291 5.073471 6.548389 12.868138 5.673288 29 C 6.217059 5.551863 7.214573 13.945311 6.355016 30 C 5.952554 5.471639 6.687909 13.800502 6.259765 31 C 4.938838 4.910881 5.360952 12.572982 5.474843 32 H 2.097375 2.149941 6.306054 9.547425 1.080732 33 H 3.230636 2.143582 6.153151 12.238699 3.144724 34 H 3.183371 4.948430 1.961199 8.168744 4.305840 35 H 5.087973 6.147963 3.317772 10.941567 6.150214 36 H 6.884290 8.930855 3.344343 7.699994 8.181714 37 H 6.847218 9.059613 4.065124 5.629829 8.038667 38 H 8.028149 10.253045 5.831573 3.483623 9.046572 39 H 6.587877 8.618344 4.893809 3.489406 7.420618 40 H 5.097134 7.171715 2.528029 5.643668 6.169097 41 H 4.220469 4.524285 4.955778 10.755285 4.599029 42 H 7.165171 6.279524 8.287541 14.949231 7.182978 43 H 6.744899 6.151157 7.440583 14.702863 7.030082 44 H 3.259607 3.965356 4.086846 10.966438 4.120350 45 H 2.507168 4.178441 2.754715 9.210415 3.736046 46 H 5.621556 6.933407 3.006152 9.654355 6.640442 47 H 6.627314 7.918420 3.469827 10.538783 7.732032 48 H 6.095220 6.952796 4.188054 11.338052 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380483 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891889 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975749 2.527325 1.506669 2.481831 17 C 7.229049 4.805532 4.827551 3.916472 4.667640 18 C 6.667982 4.391129 4.281426 3.673976 4.351635 19 C 10.330427 8.961156 8.939234 8.924431 9.274620 20 C 7.366227 5.365349 5.294164 4.938758 5.488078 21 C 8.345225 6.398605 6.530842 6.145095 6.774874 22 C 9.214926 7.475298 7.596904 7.342413 7.890605 23 C 9.213332 7.668122 7.634496 7.542100 7.939753 24 C 8.334170 6.830277 6.609487 6.601388 6.880611 25 C 7.367832 5.636516 5.356525 5.241275 5.570726 26 C 3.313421 2.514659 1.525440 2.537088 3.000439 27 C 3.711263 3.579587 2.535115 3.621904 3.666174 28 C 4.379448 4.715227 3.805638 4.765442 4.658595 29 C 4.705265 5.072307 4.346935 5.118572 5.099413 30 C 4.392312 4.384549 3.843940 4.416956 4.642282 31 C 3.702392 3.103890 2.557425 3.121708 3.620384 32 H 3.128339 4.456548 5.220771 6.623061 7.623287 33 H 1.080486 2.867040 3.580530 4.883181 5.917513 34 H 4.326797 2.644616 1.931328 2.507985 3.107127 35 H 4.933360 2.744574 2.164614 1.092171 2.154604 36 H 8.153305 5.766515 5.886874 4.952379 5.664541 37 H 8.588752 6.547047 6.816569 6.306914 7.048963 38 H 10.049057 8.333781 8.556350 8.272499 8.869296 39 H 8.581013 7.288500 6.952838 7.078235 7.223009 40 H 6.822645 5.152519 4.643027 4.617549 4.797685 41 H 3.979938 3.821845 2.729824 3.865831 3.819174 42 H 5.535998 6.119008 5.429691 6.169035 6.063389 43 H 5.047563 5.061103 4.689136 5.087621 5.353319 44 H 2.737438 1.090178 2.183709 2.824586 4.234391 45 H 3.301973 1.089541 2.177438 2.730618 4.176339 46 H 6.050614 4.215427 2.777057 2.167137 1.091028 47 H 6.849803 4.714549 3.512396 2.173208 1.092111 48 H 5.885030 4.246416 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718352 3.028918 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540145 4.932870 3.762616 2.453798 2.418188 25 C 4.158403 3.753231 2.486498 3.719713 1.397671 26 C 3.869847 6.254715 5.768851 10.311371 6.779075 27 C 4.880528 7.249790 6.575019 10.562581 7.396989 28 C 6.130257 8.536179 7.923464 11.900635 8.774650 29 C 6.575741 8.987576 8.560701 12.938532 9.562231 30 C 5.867742 8.211913 7.964558 12.743801 9.100189 31 C 4.528023 6.853840 6.612100 11.496466 7.769604 32 H 6.742748 7.914498 7.011078 8.798031 7.081368 33 H 5.746396 7.658105 7.228181 11.255233 8.074437 34 H 2.474107 4.225377 3.211213 7.113456 3.810175 35 H 2.119766 4.262939 4.330781 9.802261 5.703117 36 H 3.490692 1.079139 2.203808 6.596905 2.931261 37 H 4.821512 2.743971 2.723856 4.582882 2.157279 38 H 6.860839 5.069335 4.645773 2.670527 3.401931 39 H 6.182211 5.870262 4.631731 2.672864 3.401049 40 H 3.778538 4.019627 2.684245 4.593211 2.146479 41 H 4.904319 7.156600 6.307581 9.811069 6.943508 42 H 7.639393 10.053121 9.636627 13.957821 10.632567 43 H 6.506235 8.763132 8.656879 13.628123 9.867355 44 H 3.400094 5.170489 5.022254 9.879280 6.135981 45 H 2.558895 3.943994 3.543073 8.124839 4.482528 46 H 2.770012 4.799531 4.202648 8.595179 5.103892 47 H 2.686099 4.466774 4.388921 9.434109 5.580489 48 H 3.436651 5.700038 5.408254 10.257275 6.537453 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042204 9.084504 9.045275 7.945155 6.735451 27 C 8.719941 9.630806 9.394168 8.181363 7.095173 28 C 10.100130 11.012929 10.754774 9.521491 8.457549 29 C 10.849763 11.861611 11.730233 10.552596 9.408149 30 C 10.321283 11.431542 11.461746 10.378814 9.147417 31 C 8.966275 10.098755 10.187339 9.154919 7.893486 32 H 7.840318 8.276766 8.007405 7.256818 6.763168 33 H 9.082936 10.036296 10.088845 9.190125 8.144381 34 H 5.130296 6.017341 5.859937 4.746416 3.564669 35 H 6.797623 8.066601 8.396717 7.543975 6.170918 36 H 2.929301 4.245967 5.259989 5.268303 4.272719 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285359 9.081958 8.713657 7.448267 6.462970 42 H 11.926880 12.928199 12.768832 11.570973 10.447656 43 H 11.040689 12.203102 12.317360 11.281466 10.017611 44 H 7.090753 8.244610 8.557822 7.787009 6.556624 45 H 5.413429 6.511707 6.812631 6.099612 4.913810 46 H 6.457846 7.445121 7.323686 6.167816 4.937682 47 H 6.776719 7.932031 8.084720 7.119863 5.808028 48 H 7.837836 8.941700 8.944281 7.835640 6.553124 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660988 5.655554 6.493307 7.263089 7.268254 33 H 3.139862 3.619041 4.026055 4.049333 3.616195 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758639 4.033985 4.985819 5.040572 4.088539 36 H 7.308532 8.324966 9.605880 10.026606 9.206688 37 H 8.337303 9.155012 10.520319 11.155523 10.503050 38 H 10.059588 10.651294 12.034969 12.853465 12.377011 39 H 8.172535 8.225622 9.514291 10.638460 10.605571 40 H 5.921321 6.165146 7.505905 8.506510 8.338093 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726116 3.969147 4.899072 4.952533 4.021215 45 H 3.460110 4.490121 5.708640 6.124916 5.416833 46 H 3.319199 3.651098 4.734074 5.440769 5.224089 47 H 4.011039 4.727884 5.640797 5.965558 5.414584 48 H 2.674017 3.196307 3.933210 4.245556 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516405 0.000000 33 H 3.128580 4.158445 0.000000 34 H 4.437025 4.934842 4.911491 0.000000 35 H 2.822063 7.124883 4.814855 3.506072 0.000000 36 H 7.851681 8.718840 8.589424 5.264572 5.207349 37 H 9.126931 8.298065 9.263280 5.657349 6.806064 38 H 11.029198 9.025780 10.875308 7.038964 8.934048 39 H 9.456475 7.310628 9.459394 5.028711 8.083659 40 H 7.142018 6.411332 7.557648 2.781539 5.630640 41 H 3.363022 5.301007 4.159822 3.175947 4.518454 42 H 3.383933 8.049216 4.813676 6.931871 6.047475 43 H 2.131760 8.058612 4.140121 6.556103 4.556140 44 H 2.785535 5.155753 2.705628 3.635895 2.578562 45 H 4.092606 4.583712 3.796958 2.550770 3.021589 46 H 4.245162 7.382242 6.227238 2.679920 3.059485 47 H 4.435594 8.574526 6.848998 3.916093 2.519365 48 H 3.077750 7.890656 5.746817 3.777904 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318203 0.000000 38 H 4.710393 2.458442 0.000000 39 H 6.280031 4.949500 4.293819 0.000000 40 H 4.740676 4.289742 4.949693 2.472886 0.000000 41 H 8.232531 8.831844 10.124655 7.389832 5.487345 42 H 11.088051 12.237942 13.925127 11.616251 9.525929 43 H 9.708407 11.138180 13.116486 11.561489 9.251070 44 H 6.066348 7.098766 9.049586 8.302108 6.116753 45 H 4.852531 5.510591 7.327834 6.672130 4.604487 46 H 5.807937 6.890395 8.470671 6.393413 4.055694 47 H 5.354476 6.961442 8.862516 7.537796 5.147908 48 H 6.693417 8.112301 9.930215 8.103199 5.716274 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458662 5.951102 4.496244 0.000000 45 H 4.572985 7.182440 6.060077 1.771719 0.000000 46 H 3.492026 6.395893 6.057932 4.764047 4.401446 47 H 4.896171 6.880264 5.993623 4.925802 4.822362 48 H 3.557672 5.141863 4.557518 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5213150422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000035 -0.000001 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2749. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3137 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3315 1950. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000018 -0.000000612 -0.000000580 2 9 0.000000136 -0.000000099 -0.000000126 3 9 0.000000688 0.000000853 0.000000416 4 8 0.000000053 0.000000227 0.000000068 5 7 -0.000000160 -0.000000240 0.000000490 6 7 -0.000000685 0.000000382 0.000000345 7 7 -0.000000211 0.000000460 0.000000755 8 7 0.000000141 -0.000000294 -0.000000077 9 7 -0.000000340 -0.000000177 0.000000132 10 6 -0.000000565 0.000000351 0.000000689 11 6 -0.000000399 0.000000404 0.000000757 12 6 -0.000000218 0.000000065 0.000000180 13 6 0.000000273 0.000000058 -0.000000061 14 6 0.000000114 -0.000000248 -0.000000308 15 6 0.000000579 -0.000000020 -0.000000438 16 6 -0.000000043 -0.000000152 -0.000000383 17 6 -0.000000162 -0.000000658 -0.000000510 18 6 -0.000000178 -0.000000377 -0.000000335 19 6 -0.000000378 -0.000000176 -0.000000010 20 6 -0.000000176 -0.000000378 -0.000000241 21 6 -0.000000382 -0.000000477 -0.000000337 22 6 -0.000000368 -0.000000497 -0.000000162 23 6 -0.000000326 -0.000000223 -0.000000109 24 6 -0.000000052 -0.000000117 0.000000019 25 6 -0.000000144 -0.000000127 -0.000000055 26 6 0.000000227 0.000000232 0.000000054 27 6 0.000000368 0.000000503 0.000000220 28 6 0.000000644 0.000000557 0.000000231 29 6 0.000000520 0.000000550 0.000000220 30 6 0.000000340 0.000000309 0.000000031 31 6 0.000000175 0.000000117 0.000000116 32 1 -0.000000592 0.000000462 0.000000867 33 1 -0.000000368 0.000000281 0.000000399 34 1 0.000000055 0.000000095 0.000000084 35 1 0.000000168 -0.000000206 -0.000000377 36 1 -0.000000300 -0.000000796 -0.000000626 37 1 -0.000000505 -0.000000658 -0.000000397 38 1 -0.000000568 -0.000000584 -0.000000248 39 1 -0.000000014 0.000000087 0.000000099 40 1 0.000000091 -0.000000002 -0.000000095 41 1 0.000000435 0.000000531 0.000000240 42 1 0.000000642 0.000000655 0.000000211 43 1 0.000000348 0.000000224 -0.000000020 44 1 -0.000000273 -0.000000109 0.000000056 45 1 -0.000000302 -0.000000133 0.000000046 46 1 0.000000569 0.000000061 -0.000000310 47 1 0.000000546 -0.000000196 -0.000000582 48 1 0.000000615 0.000000094 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000867 RMS 0.000000372 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 0.000000051 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= -3.00D-11 DEPred=-7.90D-11 R= 3.80D-01 Trust test= 3.80D-01 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-4.22877370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.80515 0.19485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 -0.00000 0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -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 0.000013 0.000004 NO Predicted change in Energy=-8.821120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972949 7.928200 6.664834 2 9 0 -2.016158 10.804519 2.820275 3 9 0 2.344727 9.414230 -0.075982 4 8 0 1.087822 8.427462 4.442848 5 7 0 1.127871 11.183913 5.098871 6 7 0 2.113243 10.903739 5.981224 7 7 0 2.743714 12.571470 4.596193 8 7 0 -0.486055 7.382802 6.488526 9 7 0 3.760042 4.253332 12.002157 10 6 0 3.054938 11.759010 5.639449 11 6 0 1.526712 12.177238 4.283540 12 6 0 -0.105707 10.428688 5.104398 13 6 0 -0.056825 9.192873 4.166629 14 6 0 -1.345888 8.330524 4.365782 15 6 0 -1.351023 7.105472 3.440794 16 6 0 -1.469453 7.876120 5.796970 17 6 0 -2.189800 7.236957 8.030570 18 6 0 -0.870085 7.019974 7.764924 19 6 0 2.981402 4.724918 11.288182 20 6 0 0.124258 6.439271 8.684713 21 6 0 -0.111592 6.383524 10.062086 22 6 0 0.818873 5.820922 10.917631 23 6 0 2.013442 5.307997 10.404201 24 6 0 2.264006 5.367347 9.031249 25 6 0 1.324896 5.929132 8.183007 26 6 0 0.055932 9.654895 2.717219 27 6 0 1.166441 9.314376 1.949498 28 6 0 1.262910 9.758380 0.642231 29 6 0 0.289381 10.541638 0.048764 30 6 0 -0.823596 10.889379 0.803623 31 6 0 -0.916902 10.443664 2.108422 32 1 0 3.998582 11.804273 6.164300 33 1 0 0.904304 12.576077 3.495513 34 1 0 0.953504 8.014714 5.316065 35 1 0 -2.208348 8.957934 4.130500 36 1 0 -2.739665 7.013055 8.931712 37 1 0 -1.023518 6.799270 10.475484 38 1 0 0.630528 5.783511 11.984228 39 1 0 3.191739 4.971204 8.635015 40 1 0 1.514473 5.971083 7.117718 41 1 0 1.950164 8.707148 2.381130 42 1 0 0.405458 10.868385 -0.977348 43 1 0 -1.620074 11.499994 0.395496 44 1 0 -0.926492 11.086838 4.818673 45 1 0 -0.258422 10.105042 6.133490 46 1 0 -0.459445 6.501162 3.614691 47 1 0 -2.233433 6.489525 3.626987 48 1 0 -1.363293 7.411825 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895844 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655787 4.232946 4.793051 0.000000 5 N 5.465220 3.901392 5.602823 2.833724 0.000000 6 N 5.932159 5.201288 6.241953 3.090314 1.352036 7 N 7.649802 5.378883 5.653015 4.465231 2.188366 8 N 2.552095 5.244562 7.431877 2.784458 4.357103 9 N 9.344776 12.672391 13.210580 9.039208 10.129987 10 C 7.215397 5.880035 6.218403 4.049767 2.082438 11 C 6.631126 4.071539 5.225782 3.778733 1.345561 12 C 4.111992 3.001382 5.819802 2.422203 1.446413 13 C 4.042797 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701616 3.809252 5.599700 2.949531 5.052506 16 C 1.736779 4.211309 7.169750 2.945723 4.263207 17 C 1.719411 6.317027 9.540369 5.003186 5.931295 18 C 2.541085 6.331336 8.806094 4.104950 5.332734 19 C 8.190890 11.560390 12.310127 8.009563 9.135742 20 C 3.986165 7.617637 9.514759 4.782759 6.031345 21 C 4.702628 8.695768 10.862739 6.098534 7.015233 22 C 6.074934 9.921734 11.666174 6.984927 7.919288 23 C 6.761097 10.196341 11.260779 6.791581 7.966000 24 C 6.291549 9.298325 9.966215 5.639250 7.112442 25 C 4.977208 7.980660 9.022021 4.504071 6.096182 26 C 5.266807 2.371879 3.619182 2.355671 3.026420 27 C 6.425762 3.620458 2.345400 2.647562 3.662678 28 C 7.587082 4.073153 1.343353 4.030718 4.681028 29 C 7.825934 3.614677 2.347564 4.941176 5.159377 30 C 6.909565 2.344417 3.603893 4.791504 4.726958 31 C 5.596050 1.358424 4.058273 3.678795 3.697547 32 H 7.992292 6.954072 6.883943 4.778993 3.124255 33 H 6.832309 3.481876 4.982738 4.259358 2.135149 34 H 4.152553 4.778166 5.741804 0.975147 3.181415 35 H 2.840389 2.272335 6.215561 3.353162 4.125904 36 H 2.455738 7.228300 10.618627 6.066309 6.858904 37 H 4.426717 8.696527 11.380533 6.595565 7.263714 38 H 6.773529 10.779309 12.710990 8.004500 8.764692 39 H 7.115393 9.744791 9.815262 5.826358 7.440539 40 H 4.916541 7.368546 8.018348 3.656605 5.603463 41 H 6.572208 4.508162 2.587091 2.252230 3.767844 42 H 8.857836 4.504470 2.586076 5.983498 6.127143 43 H 7.341156 2.553453 4.504704 5.757969 5.456450 44 H 4.192051 2.293615 6.120142 3.357229 2.075655 45 H 3.519890 3.815272 6.768393 2.735858 2.038678 46 H 4.202084 4.644711 5.474524 2.605861 5.162415 47 H 3.441683 4.395130 6.574605 3.930899 5.958363 48 H 4.593700 3.481201 4.884392 3.352519 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405758 6.398016 0.000000 9 N 9.120937 11.183588 7.630402 0.000000 10 C 1.317228 1.358431 5.693045 9.864909 0.000000 11 C 2.201806 1.316914 5.647992 11.285083 2.085396 12 C 2.432742 3.601248 3.367179 10.032851 3.470694 13 C 3.305906 4.409361 2.975198 10.018136 4.293871 14 C 4.603985 5.896063 2.478615 10.050285 5.722239 15 C 5.734262 6.926684 3.180212 10.370854 6.775101 16 C 4.694267 6.421756 1.299494 8.886875 5.964207 17 C 6.013426 8.036886 2.302590 7.750880 7.326234 18 C 5.212049 7.342990 1.381418 6.859047 6.510139 19 C 8.191175 10.315406 6.490324 1.156906 9.021755 20 C 5.585372 7.821854 2.466975 5.385415 6.794273 21 C 6.483491 8.736099 3.729492 4.826090 7.647384 22 C 7.202675 9.446453 4.874349 3.504855 8.253489 23 C 7.133373 9.328681 5.087712 2.591600 8.087221 24 C 6.322738 8.473442 4.253273 3.507912 7.278959 25 C 5.496913 7.681076 2.874711 4.829508 6.591678 26 C 4.055351 4.388750 4.436092 11.362543 4.686232 27 C 4.435913 4.483464 5.202354 11.549756 4.812317 28 C 5.526280 5.073468 6.548391 12.868144 5.673277 29 C 6.217048 5.551854 7.214575 13.945318 6.355003 30 C 5.952545 5.471629 6.687910 13.800508 6.259752 31 C 4.938831 4.910873 5.360953 12.572987 5.474833 32 H 2.097375 2.149941 6.306069 9.547470 1.080732 33 H 3.230636 2.143583 6.153157 12.238722 3.144724 34 H 3.183378 4.948443 1.961201 8.168750 4.305851 35 H 5.087975 6.147962 3.317773 10.941569 6.150214 36 H 6.884295 8.930853 3.344343 7.699992 8.181718 37 H 6.847212 9.059602 4.065122 5.629829 8.038661 38 H 8.028152 10.253048 5.831572 3.483623 9.046578 39 H 6.587923 8.618402 4.893811 3.489406 7.420677 40 H 5.097179 7.171766 2.528032 5.643668 6.169150 41 H 4.220461 4.524291 4.955780 10.755292 4.599025 42 H 7.165160 6.279515 8.287542 14.949237 7.182963 43 H 6.744890 6.151143 7.440584 14.702868 7.030069 44 H 3.259607 3.965355 4.086842 10.966442 4.120349 45 H 2.507169 4.178441 2.754716 9.210418 3.736046 46 H 5.621556 6.933413 3.006148 9.654345 6.640444 47 H 6.627316 7.918422 3.469824 10.538774 7.732034 48 H 6.095216 6.952796 4.188051 11.338045 6.996791 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380488 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891892 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975746 2.527325 1.506669 2.481832 17 C 7.229044 4.805525 4.827549 3.916472 4.667642 18 C 6.667986 4.391127 4.281426 3.673976 4.351634 19 C 10.330451 8.961162 8.939238 8.924431 9.274613 20 C 7.366238 5.365350 5.294166 4.938758 5.488074 21 C 8.345223 6.398597 6.530839 6.145093 6.774873 22 C 9.214931 7.475294 7.596903 7.342412 7.890603 23 C 9.213353 7.668127 7.634499 7.542100 7.939747 24 C 8.334204 6.830290 6.609496 6.601389 6.880603 25 C 7.367863 5.636529 5.356534 5.241276 5.570718 26 C 3.313423 2.514659 1.525440 2.537089 3.000440 27 C 3.711271 3.579588 2.535115 3.621904 3.666175 28 C 4.379452 4.715227 3.805638 4.765442 4.658597 29 C 4.705264 5.072307 4.346934 5.118572 5.099415 30 C 4.392306 4.384549 3.843940 4.416957 4.642284 31 C 3.702387 3.103891 2.557425 3.121708 3.620387 32 H 3.128339 4.456548 5.220770 6.623063 7.623286 33 H 1.080487 2.867040 3.580536 4.883181 5.917518 34 H 4.326810 2.644617 1.931328 2.507983 3.107122 35 H 4.933358 2.744576 2.164613 1.092171 2.154604 36 H 8.153298 5.766508 5.886871 4.952379 5.664544 37 H 8.588736 6.547031 6.816560 6.306911 7.048964 38 H 10.049054 8.333772 8.556346 8.272497 8.869295 39 H 8.581059 7.288521 6.952851 7.078237 7.222999 40 H 6.822688 5.152541 4.643042 4.617551 4.797674 41 H 3.979950 3.821845 2.729824 3.865831 3.819174 42 H 5.535996 6.119009 5.429691 6.169035 6.063391 43 H 5.047555 5.061103 4.689136 5.087621 5.353322 44 H 2.737435 1.090178 2.183709 2.824584 4.234390 45 H 3.301972 1.089541 2.177438 2.730621 4.176340 46 H 6.050622 4.215427 2.777057 2.167137 1.091028 47 H 6.849805 4.714549 3.512396 2.173207 1.092111 48 H 5.885033 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718351 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198294 4.267479 1.434696 2.793822 24 C 5.540146 4.932868 3.762616 2.453797 2.418188 25 C 4.158404 3.753229 2.486498 3.719712 1.397670 26 C 3.869846 6.254714 5.768851 10.311376 6.779077 27 C 4.880528 7.249790 6.575020 10.562586 7.396991 28 C 6.130257 8.536179 7.923465 11.900641 8.774653 29 C 6.575741 8.987574 8.560702 12.938538 9.562233 30 C 5.867741 8.211910 7.964557 12.743806 9.100190 31 C 4.528022 6.853837 6.612100 11.496471 7.769606 32 H 6.742754 7.914507 7.011093 8.798074 7.081392 33 H 5.746393 7.658096 7.228182 11.255254 8.074444 34 H 2.474106 4.225377 3.211214 7.113460 3.810178 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821510 2.743973 2.723855 4.582882 2.157279 38 H 6.860838 5.069336 4.645773 2.670527 3.401931 39 H 6.182212 5.870260 4.631731 2.672863 3.401049 40 H 3.778539 4.019624 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811076 6.943512 42 H 7.639393 10.053120 9.636628 13.957826 10.632570 43 H 6.506234 8.763129 8.656878 13.628128 9.867356 44 H 3.400086 5.170475 5.022246 9.879283 6.135977 45 H 2.558894 3.943988 3.543071 8.124841 4.482527 46 H 2.770012 4.799533 4.202646 8.595170 5.103887 47 H 2.686101 4.466778 4.388920 9.434101 5.580486 48 H 3.436651 5.700040 5.408252 10.257268 6.537450 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042201 9.084503 9.045279 7.945165 6.735460 27 C 8.719939 9.630806 9.394173 8.181374 7.095183 28 C 10.100128 11.012929 10.754779 9.521502 8.457559 29 C 10.849761 11.861610 11.730238 10.552605 9.408157 30 C 10.321280 11.431541 11.461750 10.378822 9.147425 31 C 8.966271 10.098753 10.187342 9.154928 7.893494 32 H 7.840330 8.276786 8.007443 7.256870 6.763214 33 H 9.082931 10.036297 10.088863 9.190155 8.144408 34 H 5.130295 6.017341 5.859942 4.746426 3.564680 35 H 6.797623 8.066601 8.396718 7.543977 6.170921 36 H 2.929303 4.245968 5.259988 5.268300 4.272716 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285358 9.081959 8.713662 7.448279 6.462981 42 H 11.926878 12.928199 12.768837 11.570982 10.447664 43 H 11.040686 12.203100 12.317364 11.281475 10.017619 44 H 7.090740 8.244602 8.557823 7.787018 6.556632 45 H 5.413420 6.511701 6.812633 6.099622 4.913821 46 H 6.457843 7.445116 7.323678 6.167805 4.937672 47 H 6.776721 7.932030 8.084714 7.119852 5.808017 48 H 7.837834 8.941696 8.944275 7.835633 6.553117 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660980 5.655544 6.493291 7.263072 7.268239 33 H 3.139870 3.619057 4.026070 4.049340 3.616195 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985818 5.040570 4.088537 36 H 7.308530 8.324965 9.605880 10.026604 9.206685 37 H 8.337295 9.155005 10.520312 11.155516 10.503041 38 H 10.059584 10.651291 12.034966 12.853461 12.377007 39 H 8.172549 8.225637 9.514307 10.638474 10.605584 40 H 5.921335 6.165162 7.505920 8.506523 8.338105 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969151 4.899077 4.952538 4.021220 45 H 3.460110 4.490120 5.708639 6.124917 5.416834 46 H 3.319203 3.651102 4.734079 5.440775 5.224094 47 H 4.011039 4.727884 5.640798 5.965559 5.414586 48 H 2.674017 3.196306 3.933211 4.245558 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516394 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437025 4.934852 4.911503 0.000000 35 H 2.822061 7.124884 4.814850 3.506071 0.000000 36 H 7.851677 8.718848 8.589411 5.264572 5.207349 37 H 9.126922 8.298063 9.263261 5.657343 6.806061 38 H 11.029193 9.025792 10.875302 7.038961 8.934048 39 H 9.456488 7.310695 9.459436 5.028725 8.083663 40 H 7.142031 6.411389 7.557686 2.781558 5.630643 41 H 3.363022 5.300998 4.159842 3.175947 4.518452 42 H 3.383933 8.049197 4.813684 6.931871 6.047472 43 H 2.131760 8.058597 4.140114 6.556103 4.556138 44 H 2.785539 5.155753 2.705624 3.635895 2.578560 45 H 4.092608 4.583712 3.796956 2.550768 3.021595 46 H 4.245166 7.382243 6.227248 2.679914 3.059485 47 H 4.435595 8.574527 6.849000 3.916089 2.519364 48 H 3.077754 7.890651 5.746822 3.777898 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318210 0.000000 38 H 4.710396 2.458443 0.000000 39 H 6.280027 4.949500 4.293819 0.000000 40 H 4.740672 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831838 10.124653 7.389849 5.487363 42 H 11.088050 12.237934 13.925123 11.616265 9.525942 43 H 9.708403 11.138171 13.116482 11.561502 9.251082 44 H 6.066333 7.098744 9.049573 8.302125 6.116769 45 H 4.852525 5.510573 7.327823 6.672145 4.604506 46 H 5.807939 6.890394 8.470668 6.393400 4.055679 47 H 5.354481 6.961448 8.862517 7.537780 5.147891 48 H 6.693420 8.112301 9.930213 8.103189 5.716265 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951107 4.496248 0.000000 45 H 4.572982 7.182441 6.060080 1.771719 0.000000 46 H 3.492028 6.395898 6.057937 4.764046 4.401444 47 H 4.896171 6.880266 5.993625 4.925799 4.822364 48 H 3.557669 5.141865 4.557522 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210105176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3609 3360. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1284. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3632 727. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000121 -0.000000629 -0.000000591 2 9 0.000000068 -0.000000078 -0.000000078 3 9 0.000000691 0.000000837 0.000000403 4 8 0.000000163 0.000000197 0.000000166 5 7 -0.000000466 0.000000412 0.000000478 6 7 -0.000000281 0.000000065 0.000000455 7 7 -0.000000674 0.000000434 0.000000842 8 7 -0.000000037 -0.000000144 -0.000000253 9 7 -0.000000437 -0.000000086 0.000000024 10 6 -0.000000404 0.000000420 0.000000830 11 6 -0.000000187 0.000000139 0.000000228 12 6 -0.000000265 -0.000000024 0.000000151 13 6 0.000000105 0.000000067 -0.000000031 14 6 0.000000202 -0.000000051 -0.000000261 15 6 0.000000517 -0.000000049 -0.000000381 16 6 0.000000098 -0.000000402 -0.000000310 17 6 -0.000000223 -0.000000639 -0.000000476 18 6 -0.000000081 -0.000000410 -0.000000403 19 6 -0.000000076 -0.000000398 0.000000285 20 6 -0.000000191 -0.000000355 -0.000000227 21 6 -0.000000421 -0.000000553 -0.000000325 22 6 -0.000000612 -0.000000424 -0.000000162 23 6 -0.000000336 -0.000000197 -0.000000118 24 6 -0.000000052 -0.000000030 -0.000000171 25 6 -0.000000108 -0.000000060 -0.000000137 26 6 0.000000209 0.000000268 0.000000063 27 6 0.000000403 0.000000467 0.000000204 28 6 0.000000550 0.000000622 0.000000227 29 6 0.000000526 0.000000526 0.000000215 30 6 0.000000380 0.000000283 0.000000077 31 6 0.000000287 0.000000138 -0.000000034 32 1 -0.000000577 0.000000461 0.000000906 33 1 -0.000000250 0.000000229 0.000000514 34 1 0.000000137 0.000000100 0.000000055 35 1 0.000000129 -0.000000219 -0.000000351 36 1 -0.000000315 -0.000000787 -0.000000598 37 1 -0.000000526 -0.000000728 -0.000000386 38 1 -0.000000594 -0.000000651 -0.000000193 39 1 0.000000089 0.000000117 0.000000092 40 1 0.000000132 0.000000039 -0.000000063 41 1 0.000000443 0.000000537 0.000000261 42 1 0.000000639 0.000000645 0.000000250 43 1 0.000000347 0.000000221 0.000000003 44 1 -0.000000279 -0.000000097 0.000000021 45 1 -0.000000344 -0.000000176 0.000000070 46 1 0.000000557 0.000000082 -0.000000324 47 1 0.000000562 -0.000000193 -0.000000588 48 1 0.000000623 0.000000074 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000906 RMS 0.000000375 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 0.000000077 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= -4.87D-11 DEPred=-8.82D-12 R= 5.52D+00 Trust test= 5.52D+00 RLast= 4.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.24022731D-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= 2.32132169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 -0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20805 0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85277 0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92442 A23 1.86680 0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 -0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88258 A30 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 -0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 0.00000 0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 0.00000 0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 0.00000 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2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 -0.00000 0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 -0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A66 2.10458 0.00000 0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 -0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 -0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06293 A76 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 -0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 -0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00030 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.545863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972971 7.928159 6.664822 2 9 0 -2.016158 10.804537 2.820277 3 9 0 2.344709 9.414208 -0.075988 4 8 0 1.087807 8.427457 4.442844 5 7 0 1.127887 11.183892 5.098886 6 7 0 2.113235 10.903708 5.981264 7 7 0 2.743779 12.571392 4.596211 8 7 0 -0.486064 7.382816 6.488526 9 7 0 3.760080 4.253409 12.002155 10 6 0 3.054960 11.758947 5.639491 11 6 0 1.526774 12.177185 4.283538 12 6 0 -0.105707 10.428692 5.104396 13 6 0 -0.056837 9.192875 4.166628 14 6 0 -1.345905 8.330537 4.365784 15 6 0 -1.351058 7.105491 3.440787 16 6 0 -1.469467 7.876120 5.796968 17 6 0 -2.189816 7.236919 8.030557 18 6 0 -0.870094 7.019967 7.764918 19 6 0 2.981432 4.724977 11.288181 20 6 0 0.124256 6.439278 8.684707 21 6 0 -0.111618 6.383475 10.062074 22 6 0 0.818856 5.820890 10.917620 23 6 0 2.013460 5.308039 10.404199 24 6 0 2.264048 5.367444 9.031253 25 6 0 1.324928 5.929211 8.183010 26 6 0 0.055922 9.654896 2.717218 27 6 0 1.166426 9.314366 1.949495 28 6 0 1.262897 9.758369 0.642227 29 6 0 0.289374 10.541635 0.048761 30 6 0 -0.823598 10.889387 0.803623 31 6 0 -0.916906 10.443673 2.108422 32 1 0 3.998593 11.804197 6.164363 33 1 0 0.904395 12.576024 3.495489 34 1 0 0.953491 8.014717 5.316066 35 1 0 -2.208361 8.957957 4.130513 36 1 0 -2.739683 7.012999 8.931693 37 1 0 -1.023572 6.799163 10.475469 38 1 0 0.630491 5.783436 11.984212 39 1 0 3.191809 4.971358 8.635024 40 1 0 1.514526 5.971204 7.117726 41 1 0 1.950145 8.707132 2.381126 42 1 0 0.405452 10.868380 -0.977351 43 1 0 -1.620072 11.500010 0.395498 44 1 0 -0.926475 11.086858 4.818659 45 1 0 -0.258442 10.105050 6.133487 46 1 0 -0.459481 6.501176 3.614670 47 1 0 -2.233469 6.489547 3.626986 48 1 0 -1.363339 7.411850 2.393477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895873 0.000000 3 F 8.713472 5.416505 0.000000 4 O 4.655793 4.232946 4.793050 0.000000 5 N 5.465253 3.901408 5.602834 2.833713 0.000000 6 N 5.932169 5.201303 6.241994 3.090316 1.352037 7 N 7.649837 5.378914 5.653010 4.465195 2.188366 8 N 2.552095 5.244561 7.431869 2.784449 4.357076 9 N 9.344779 12.672376 13.210551 9.039187 10.129915 10 C 7.215414 5.880060 6.218437 4.049751 2.082439 11 C 6.631172 4.071568 5.225756 3.778694 1.345561 12 C 4.112031 3.001381 5.819802 2.422203 1.446413 13 C 4.042811 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993077 5.875739 2.436860 3.846910 15 C 3.701592 3.809243 5.599694 2.949538 5.052505 16 C 1.736779 4.211317 7.169747 2.945722 4.263206 17 C 1.719411 6.317047 9.540366 5.003187 5.931311 18 C 2.541086 6.331344 8.806087 4.104946 5.332723 19 C 8.190893 11.560378 12.310103 8.009544 9.135676 20 C 3.986166 7.617638 9.514746 4.782749 6.031314 21 C 4.702628 8.695786 10.862743 6.098543 7.015242 22 C 6.074935 9.921745 11.666172 6.984930 7.919277 23 C 6.761100 10.196332 11.260757 6.791564 7.965942 24 C 6.291552 9.298299 9.966175 5.639212 7.112344 25 C 4.977211 7.980637 9.021984 4.504031 6.096090 26 C 5.266820 2.371879 3.619181 2.355670 3.026430 27 C 6.425768 3.620458 2.345400 2.647561 3.662687 28 C 7.587088 4.073152 1.343353 4.030717 4.681042 29 C 7.825945 3.614677 2.347564 4.941175 5.159395 30 C 6.909583 2.344417 3.603893 4.791503 4.726977 31 C 5.596070 1.358424 4.058273 3.678794 3.697563 32 H 7.992299 6.954097 6.883993 4.778983 3.124256 33 H 6.832371 3.481911 4.982673 4.259311 2.135149 34 H 4.152558 4.778167 5.741804 0.975147 3.181391 35 H 2.840393 2.272338 6.215567 3.353164 4.125904 36 H 2.455737 7.228323 10.618623 6.066311 6.858925 37 H 4.426717 8.696564 11.380555 6.595592 7.263765 38 H 6.773529 10.779329 12.710998 8.004512 8.764705 39 H 7.115397 9.744752 9.815204 5.826304 7.440405 40 H 4.916546 7.368508 8.018292 3.656537 5.603331 41 H 6.572209 4.508162 2.587092 2.252228 3.767846 42 H 8.857847 4.504469 2.586076 5.983496 6.127161 43 H 7.341177 2.553452 4.504704 5.757969 5.456470 44 H 4.192117 2.293610 6.120129 3.357228 2.075656 45 H 3.519921 3.815260 6.768399 2.735868 2.038678 46 H 4.202064 4.644698 5.474504 2.605865 5.162408 47 H 3.441644 4.395127 6.574600 3.930902 5.958361 48 H 4.593678 3.481186 4.884395 3.352533 5.268182 6 7 8 9 10 6 N 0.000000 7 N 2.257682 0.000000 8 N 4.405717 6.397974 0.000000 9 N 9.120839 11.183458 7.630402 0.000000 10 C 1.317228 1.358430 5.692999 9.864776 0.000000 11 C 2.201806 1.316914 5.647961 11.284987 2.085397 12 C 2.432743 3.601248 3.367172 10.032822 3.470694 13 C 3.305913 4.409350 2.975191 10.018117 4.293871 14 C 4.603980 5.896055 2.478616 10.050286 5.722232 15 C 5.734265 6.926671 3.180226 10.370879 6.775098 16 C 4.694252 6.421748 1.299493 8.886875 5.964192 17 C 6.013417 8.036896 2.302589 7.750884 7.326228 18 C 5.212017 7.342964 1.381418 6.859048 6.510102 19 C 8.191083 10.315288 6.490325 1.156906 9.021632 20 C 5.585318 7.821798 2.466975 5.385416 6.794207 21 C 6.483478 8.736090 3.729496 4.826091 7.647363 22 C 7.202643 9.446418 4.874352 3.504856 8.253443 23 C 7.133289 9.328579 5.087712 2.591600 8.087112 24 C 6.322610 8.473288 4.253269 3.507912 7.278798 25 C 5.496793 7.680940 2.874706 4.829508 6.591534 26 C 4.055375 4.388752 4.436087 11.362523 4.686250 27 C 4.435946 4.483455 5.202347 11.549732 4.812339 28 C 5.526318 5.073471 6.548384 12.868119 5.673310 29 C 6.217086 5.551875 7.214570 13.945294 6.355043 30 C 5.952576 5.471659 6.687907 13.800487 6.259790 31 C 4.938855 4.910896 5.360950 12.572968 5.474862 32 H 2.097375 2.149941 6.306017 9.547310 1.080732 33 H 3.230637 2.143582 6.153134 12.238637 3.144724 34 H 3.183357 4.948395 1.961193 8.168732 4.305814 35 H 5.087968 6.147966 3.317771 10.941564 6.150212 36 H 6.884290 8.930873 3.344343 7.700000 8.181717 37 H 6.847242 9.059649 4.065130 5.629828 8.038692 38 H 8.028144 10.253043 5.831576 3.483624 9.046561 39 H 6.587757 8.618194 4.893805 3.489407 7.420466 40 H 5.097018 7.171582 2.528023 5.643667 6.168962 41 H 4.220491 4.524264 4.955771 10.755265 4.599037 42 H 7.165200 6.279539 8.287537 14.949213 7.183007 43 H 6.744919 6.151183 7.440581 14.702849 7.030109 44 H 3.259606 3.965361 4.086850 10.966424 4.120351 45 H 2.507164 4.178443 2.754709 9.210402 3.736046 46 H 5.621558 6.933385 3.006167 9.654380 6.640433 47 H 6.627312 7.918411 3.469836 10.538805 7.732026 48 H 6.095231 6.952793 4.188064 11.338072 6.996801 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380472 1.552108 0.000000 14 C 4.801640 2.546742 1.563646 0.000000 15 C 5.891878 3.919459 2.561060 1.535052 0.000000 16 C 5.455923 2.975756 2.527327 1.506669 2.481830 17 C 7.229068 4.805553 4.827558 3.916472 4.667631 18 C 6.667975 4.391136 4.281427 3.673977 4.351638 19 C 10.330365 8.961137 8.939222 8.924432 9.274637 20 C 7.366201 5.365345 5.294160 4.938758 5.488086 21 C 8.345231 6.398624 6.530851 6.145099 6.774877 22 C 9.214916 7.475308 7.596908 7.342417 7.890612 23 C 9.213279 7.668107 7.634486 7.542101 7.939768 24 C 8.334083 6.830239 6.609463 6.601385 6.880633 25 C 7.367754 5.636480 5.356501 5.241272 5.570747 26 C 3.313413 2.514659 1.525440 2.537088 3.000435 27 C 3.711245 3.579588 2.535116 3.621903 3.666171 28 C 4.379435 4.715227 3.805638 4.765441 4.658590 29 C 4.705265 5.072306 4.346935 5.118572 5.099406 30 C 4.392321 4.384548 3.843941 4.416957 4.642275 31 C 3.702400 3.103890 2.557425 3.121709 3.620379 32 H 3.128340 4.456548 5.220772 6.623056 7.623285 33 H 1.080486 2.867041 3.580515 4.883178 5.917499 34 H 4.326766 2.644614 1.931328 2.507987 3.107138 35 H 4.933364 2.744571 2.164613 1.092171 2.154604 36 H 8.153331 5.766540 5.886881 4.952378 5.664529 37 H 8.588795 6.547090 6.816591 6.306922 7.048960 38 H 10.049066 8.333802 8.556361 8.272504 8.869300 39 H 8.580892 7.288445 6.952803 7.078230 7.223037 40 H 6.822534 5.152461 4.642987 4.617544 4.797714 41 H 3.979910 3.821845 2.729824 3.865829 3.819172 42 H 5.535999 6.119008 5.429691 6.169034 6.063382 43 H 5.047580 5.061102 4.689136 5.087621 5.353312 44 H 2.737444 1.090178 2.183709 2.824592 4.234393 45 H 3.301976 1.089541 2.177439 2.730613 4.176337 46 H 6.050592 4.215427 2.777053 2.167137 1.091028 47 H 6.849796 4.714549 3.512396 2.173208 1.092111 48 H 5.885023 4.246417 2.832501 2.175841 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228245 1.363561 0.000000 19 C 7.739096 6.607857 5.702158 0.000000 20 C 3.597708 2.533589 1.473751 4.228517 0.000000 21 C 4.718355 3.028917 2.501466 3.717648 1.398531 22 C 5.973397 4.403678 3.772250 2.452564 2.418837 23 C 6.320791 5.198297 4.267480 1.434696 2.793823 24 C 5.540144 4.932873 3.762617 2.453798 2.418188 25 C 4.158401 3.753235 2.486498 3.719713 1.397671 26 C 3.869848 6.254720 5.768851 10.311359 6.779071 27 C 4.880526 7.249790 6.575016 10.562565 7.396981 28 C 6.130256 8.536179 7.923461 11.900619 8.774643 29 C 6.575742 8.987580 8.560701 12.938517 9.562226 30 C 5.867744 8.211921 7.964560 12.743789 9.100186 31 C 4.528027 6.853849 6.612103 11.496455 7.769602 32 H 6.742733 7.914488 7.011046 8.797925 7.081312 33 H 5.746401 7.658135 7.228182 11.255179 8.074420 34 H 2.474106 4.225377 3.211210 7.113444 3.810168 35 H 2.119766 4.262940 4.330781 9.802258 5.703116 36 H 3.490691 1.079139 2.203809 6.596911 2.931263 37 H 4.821517 2.743967 2.723857 4.582881 2.157280 38 H 6.860841 5.069333 4.645773 2.670528 3.401931 39 H 6.182208 5.870267 4.631732 2.672864 3.401050 40 H 3.778535 4.019633 2.684246 4.593210 2.146479 41 H 4.904316 7.156597 6.307575 9.811052 6.943499 42 H 7.639394 10.053125 9.636627 13.957805 10.632562 43 H 6.506238 8.763143 8.656882 13.628112 9.867354 44 H 3.400113 5.170527 5.022273 9.879269 6.135989 45 H 2.558897 3.944016 3.543082 8.124828 4.482529 46 H 2.770012 4.799524 4.202655 8.595203 5.103906 47 H 2.686095 4.466755 4.388920 9.434129 5.580496 48 H 3.436650 5.700029 5.408257 10.257294 6.537462 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781852 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042213 9.084507 9.045264 7.945131 6.735428 27 C 8.719946 9.630807 9.394154 8.181336 7.095147 28 C 10.100135 11.012930 10.754761 9.521464 8.457524 29 C 10.849771 11.861614 11.730221 10.552571 9.408126 30 C 10.321293 11.431547 11.461737 10.378791 9.147397 31 C 8.966286 10.098760 10.187330 9.154898 7.893466 32 H 7.840295 8.276723 8.007311 7.256686 6.763053 33 H 9.082951 10.036293 10.088801 9.190047 8.144313 34 H 5.130302 6.017343 5.859926 4.746391 3.564641 35 H 6.797625 8.066601 8.396714 7.543970 6.170913 36 H 2.929298 4.245966 5.259994 5.268310 4.272726 37 H 1.084137 2.132383 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285362 9.081957 8.713641 7.448238 6.462941 42 H 11.926887 12.928201 12.768820 11.570947 10.447633 43 H 11.040700 12.203107 12.317352 11.281445 10.017593 44 H 7.090783 8.244630 8.557816 7.786981 6.556599 45 H 5.413453 6.511722 6.812623 6.099583 4.913780 46 H 6.457854 7.445133 7.323709 6.167846 4.937711 47 H 6.776714 7.932032 8.084737 7.119893 5.808056 48 H 7.837840 8.941708 8.944297 7.835662 6.553144 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.661004 5.655576 6.493338 7.263123 7.268283 33 H 3.139841 3.619002 4.026017 4.049311 3.616193 34 H 3.201536 3.615000 4.998082 5.879700 5.637723 35 H 2.758642 4.033988 4.985823 5.040577 4.088544 36 H 7.308538 8.324966 9.605881 10.026611 9.206698 37 H 8.337325 9.155030 10.520337 11.155544 10.503073 38 H 10.059599 10.651302 12.034977 12.853475 12.377023 39 H 8.172500 8.225581 9.514251 10.638422 10.605537 40 H 5.921283 6.165105 7.505866 8.506475 8.338061 41 H 2.144597 1.081320 2.145035 3.400513 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726110 3.969140 4.899063 4.952523 4.021206 45 H 3.460109 4.490124 5.708642 6.124916 5.416829 46 H 3.319188 3.651085 4.734059 5.440754 5.224076 47 H 4.011038 4.727882 5.640794 5.965555 5.414583 48 H 2.674016 3.196310 3.933210 4.245551 3.861634 31 32 33 34 35 31 C 0.000000 32 H 6.516426 0.000000 33 H 3.128580 4.158445 0.000000 34 H 4.437025 4.934817 4.911460 0.000000 35 H 2.822067 7.124880 4.814865 3.506073 0.000000 36 H 7.851692 8.718833 8.589462 5.264573 5.207350 37 H 9.126955 8.298081 9.263332 5.657366 6.806070 38 H 11.029210 9.025759 10.875325 7.038971 8.934050 39 H 9.456442 7.310456 9.459283 5.028676 8.083652 40 H 7.141986 6.411186 7.557547 2.781490 5.630633 41 H 3.363022 5.301022 4.159775 3.175946 4.518456 42 H 3.383933 8.049254 4.813656 6.931871 6.047480 43 H 2.131760 8.058643 4.140131 6.556103 4.556145 44 H 2.785528 5.155753 2.705639 3.635896 2.578565 45 H 4.092601 4.583710 3.796964 2.550774 3.021575 46 H 4.245150 7.382235 6.227210 2.679933 3.059485 47 H 4.435593 8.574519 6.848991 3.916100 2.519368 48 H 3.077744 7.890666 5.746802 3.777919 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318190 0.000000 38 H 4.710390 2.458441 0.000000 39 H 6.280040 4.949500 4.293819 0.000000 40 H 4.740686 4.289743 4.949693 2.472885 0.000000 41 H 8.232527 8.831860 10.124661 7.389789 5.487299 42 H 11.088056 12.237963 13.925136 11.616213 9.525894 43 H 9.708420 11.138204 13.116499 11.561457 9.251041 44 H 6.066390 7.098821 9.049617 8.302062 6.116707 45 H 4.852555 5.510638 7.327860 6.672084 4.604435 46 H 5.807927 6.890396 8.470680 6.393450 4.055734 47 H 5.354453 6.961424 8.862510 7.537836 5.147952 48 H 6.693405 8.112301 9.930221 8.103227 5.716301 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458656 5.951092 4.496235 0.000000 45 H 4.572991 7.182439 6.060071 1.771718 0.000000 46 H 3.492015 6.395877 6.057919 4.764048 4.401450 47 H 4.896169 6.880262 5.993622 4.925808 4.822358 48 H 3.557679 5.141858 4.557508 4.424708 4.739387 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308875 0.0724182 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5221216932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000002 -0.000017 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1652 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1104 312. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000162 -0.000000549 -0.000000537 2 9 0.000000108 -0.000000108 -0.000000086 3 9 0.000000642 0.000000883 0.000000464 4 8 -0.000000116 0.000000335 0.000000013 5 7 0.000000197 -0.000000461 0.000000219 6 7 -0.000000855 0.000000426 0.000000470 7 7 -0.000000370 0.000000464 0.000000579 8 7 0.000000218 -0.000000375 -0.000000060 9 7 -0.000000328 -0.000000273 0.000000187 10 6 -0.000000675 0.000000203 0.000000693 11 6 -0.000000262 0.000000879 0.000000953 12 6 -0.000000387 0.000000012 0.000000288 13 6 0.000000544 0.000000012 -0.000000204 14 6 -0.000000008 -0.000000477 -0.000000312 15 6 0.000000815 0.000000010 -0.000000456 16 6 -0.000000090 -0.000000026 -0.000000443 17 6 -0.000000303 -0.000000705 -0.000000378 18 6 -0.000000195 -0.000000264 -0.000000508 19 6 -0.000000517 0.000000042 -0.000000205 20 6 -0.000000130 -0.000000422 -0.000000082 21 6 -0.000000367 -0.000000396 -0.000000325 22 6 -0.000000152 -0.000000623 -0.000000180 23 6 -0.000000393 -0.000000239 -0.000000074 24 6 0.000000069 -0.000000175 0.000000255 25 6 -0.000000232 -0.000000141 -0.000000073 26 6 0.000000147 0.000000272 0.000000086 27 6 0.000000318 0.000000589 0.000000166 28 6 0.000000735 0.000000515 0.000000148 29 6 0.000000473 0.000000564 0.000000329 30 6 0.000000338 0.000000318 -0.000000040 31 6 0.000000268 0.000000038 0.000000126 32 1 -0.000000596 0.000000443 0.000000846 33 1 -0.000000394 0.000000196 0.000000459 34 1 -0.000000022 0.000000048 0.000000169 35 1 0.000000213 -0.000000246 -0.000000401 36 1 -0.000000288 -0.000000835 -0.000000604 37 1 -0.000000543 -0.000000660 -0.000000457 38 1 -0.000000570 -0.000000612 -0.000000318 39 1 -0.000000075 0.000000110 0.000000115 40 1 0.000000063 0.000000037 -0.000000150 41 1 0.000000446 0.000000507 0.000000220 42 1 0.000000645 0.000000649 0.000000199 43 1 0.000000378 0.000000207 -0.000000043 44 1 -0.000000259 -0.000000084 0.000000086 45 1 -0.000000226 -0.000000082 0.000000078 46 1 0.000000482 0.000000061 -0.000000341 47 1 0.000000485 -0.000000199 -0.000000570 48 1 0.000000606 0.000000134 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000953 RMS 0.000000397 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 0.000000095 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= 5.73D-11 DEPred=-4.55D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.15903176D-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= 2.32132160D-03 Quartic linear search produced a step of -0.80685. Iteration 1 RMS(Cart)= 0.00004800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 R18 2.93306 0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 0.00000 -0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 -0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 -0.00000 0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 0.00000 1.92950 A13 2.14562 -0.00000 -0.00000 0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 -0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 0.00000 1.96770 A16 1.90275 -0.00000 -0.00000 0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92414 0.00000 0.00000 -0.00000 0.00000 1.92414 A19 1.91619 -0.00000 -0.00000 0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 -0.00000 -0.00000 -0.00000 1.91854 A22 1.92442 -0.00000 -0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 -0.00000 0.00000 1.86680 A24 1.91367 -0.00000 -0.00000 0.00000 0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 -0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 -0.00000 -0.00000 1.93363 A29 1.88258 -0.00000 -0.00000 0.00000 0.00000 1.88258 A30 1.90861 0.00000 0.00000 -0.00000 0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 0.00000 0.00000 -0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 -0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 -0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 -0.00000 0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 -0.00000 0.00000 2.11136 A44 2.24314 0.00000 -0.00000 0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 -0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 -0.00000 0.00000 2.08586 A47 2.20697 -0.00000 -0.00000 0.00000 -0.00000 2.20697 A48 2.11367 -0.00000 -0.00000 0.00000 0.00000 2.11367 A49 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 -0.00000 0.00000 2.07584 A51 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 -0.00000 0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 -0.00000 0.00000 2.07811 A54 2.09074 0.00000 -0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 -0.00000 0.00000 0.00000 0.00000 2.09137 A57 2.09373 -0.00000 -0.00000 0.00000 -0.00000 2.09373 A58 2.09652 -0.00000 -0.00000 0.00000 -0.00000 2.09652 A59 2.09294 0.00000 0.00000 -0.00000 0.00000 2.09294 A60 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A61 2.09133 0.00000 0.00000 -0.00000 0.00000 2.09133 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10695 -0.00000 -0.00000 0.00000 -0.00000 2.10695 A64 2.08219 -0.00000 -0.00000 0.00000 -0.00000 2.08219 A65 2.09402 0.00000 0.00000 -0.00000 0.00000 2.09403 A66 2.10458 0.00000 0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 -0.00000 0.00000 0.00000 0.00000 2.13567 A68 2.04279 -0.00000 -0.00000 -0.00000 -0.00000 2.04279 A69 2.09205 0.00000 0.00000 -0.00000 0.00000 2.09205 A70 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A71 2.10213 -0.00000 -0.00000 0.00000 -0.00000 2.10213 A72 2.07026 0.00000 0.00000 -0.00000 0.00000 2.07026 A73 2.07425 0.00000 0.00000 -0.00000 0.00000 2.07425 A74 2.13868 -0.00000 -0.00000 0.00000 -0.00000 2.13868 A75 2.06293 0.00000 0.00000 -0.00000 0.00000 2.06294 A76 2.09652 -0.00000 -0.00000 0.00000 -0.00000 2.09652 A77 2.12373 -0.00000 -0.00000 0.00000 -0.00000 2.12373 A78 2.07881 -0.00000 -0.00000 0.00000 -0.00000 2.07881 A79 2.12401 -0.00000 -0.00000 0.00000 -0.00000 2.12401 A80 2.08037 0.00000 0.00000 -0.00000 0.00000 2.08037 A81 2.07909 -0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05299 0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.15110 0.00000 -0.00000 0.00000 -0.00000 2.15110 A84 3.14007 -0.00000 -0.00000 0.00000 -0.00000 3.14007 A85 3.14369 0.00000 0.00000 -0.00000 0.00000 3.14369 D1 -0.00060 0.00000 -0.00000 -0.00000 -0.00000 -0.00060 D2 3.11414 0.00000 0.00000 -0.00000 0.00000 3.11414 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11223 0.00000 0.00000 0.00000 0.00000 -3.11223 D5 1.22000 -0.00000 0.00001 0.00001 0.00001 1.22002 D6 -0.89179 0.00000 0.00001 0.00000 0.00001 -0.89178 D7 -2.98791 0.00000 0.00001 0.00001 0.00001 -2.98790 D8 0.00234 -0.00000 -0.00001 0.00000 -0.00000 0.00234 D9 3.11246 -0.00000 0.00001 0.00000 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D119 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D121 3.13851 -0.00000 -0.00000 0.00000 -0.00000 3.13850 D122 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 -0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.407697D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972950 7.928208 6.664838 2 9 0 -2.016154 10.804524 2.820277 3 9 0 2.344726 9.414219 -0.075981 4 8 0 1.087823 8.427463 4.442851 5 7 0 1.127873 11.183920 5.098864 6 7 0 2.113253 10.903749 5.981209 7 7 0 2.743708 12.571481 4.596172 8 7 0 -0.486056 7.382804 6.488530 9 7 0 3.760039 4.253321 12.002154 10 6 0 3.054943 11.759024 5.639426 11 6 0 1.526706 12.177244 4.283527 12 6 0 -0.105703 10.428691 5.104401 13 6 0 -0.056824 9.192875 4.166632 14 6 0 -1.345887 8.330527 4.365786 15 6 0 -1.351021 7.105473 3.440801 16 6 0 -1.469453 7.876125 5.796975 17 6 0 -2.189802 7.236960 8.030574 18 6 0 -0.870087 7.019975 7.764928 19 6 0 2.981400 4.724908 11.288181 20 6 0 0.124254 6.439268 8.684715 21 6 0 -0.111603 6.383501 10.062086 22 6 0 0.818861 5.820897 10.917630 23 6 0 2.013439 5.307990 10.404202 24 6 0 2.264011 5.367360 9.031252 25 6 0 1.324900 5.929146 8.183011 26 6 0 0.055934 9.654895 2.717222 27 6 0 1.166441 9.314372 1.949501 28 6 0 1.262911 9.758374 0.642232 29 6 0 0.289383 10.541633 0.048765 30 6 0 -0.823593 10.889378 0.803624 31 6 0 -0.916899 10.443665 2.108424 32 1 0 3.998590 11.804291 6.164272 33 1 0 0.904292 12.576080 3.495504 34 1 0 0.953504 8.014714 5.316068 35 1 0 -2.208347 8.957936 4.130502 36 1 0 -2.739668 7.013059 8.931715 37 1 0 -1.023536 6.799232 10.475485 38 1 0 0.630509 5.783470 11.984225 39 1 0 3.191751 4.971231 8.635018 40 1 0 1.514485 5.971113 7.117724 41 1 0 1.950163 8.707143 2.381132 42 1 0 0.405460 10.868377 -0.977348 43 1 0 -1.620070 11.499994 0.395497 44 1 0 -0.926492 11.086838 4.818680 45 1 0 -0.258409 10.105046 6.133494 46 1 0 -0.459445 6.501161 3.614705 47 1 0 -2.233433 6.489529 3.626992 48 1 0 -1.363285 7.411823 2.393489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895845 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655788 4.232947 4.793051 0.000000 5 N 5.465225 3.901385 5.602819 2.833727 0.000000 6 N 5.932171 5.201282 6.241941 3.090314 1.352037 7 N 7.649806 5.378868 5.653008 4.465237 2.188366 8 N 2.552095 5.244563 7.431876 2.784459 4.357112 9 N 9.344778 12.672392 13.210576 9.039207 10.130001 10 C 7.215407 5.880025 6.218392 4.049771 2.082438 11 C 6.631127 4.071525 5.225779 3.778738 1.345561 12 C 4.111993 3.001382 5.819803 2.422202 1.446413 13 C 4.042797 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993078 5.875739 2.436859 3.846913 15 C 3.701616 3.809256 5.599697 2.949529 5.052506 16 C 1.736779 4.211310 7.169749 2.945724 4.263212 17 C 1.719411 6.317029 9.540368 5.003187 5.931306 18 C 2.541085 6.331339 8.806093 4.104952 5.332746 19 C 8.190892 11.560392 12.310125 8.009562 9.135757 20 C 3.986165 7.617639 9.514758 4.782760 6.031360 21 C 4.702628 8.695777 10.862744 6.098541 7.015262 22 C 6.074934 9.921742 11.666178 6.984933 7.919315 23 C 6.761098 10.196343 11.260777 6.791581 7.966015 24 C 6.291550 9.298320 9.966206 5.639243 7.112443 25 C 4.977209 7.980655 9.022013 4.504063 6.096182 26 C 5.266807 2.371879 3.619182 2.355671 3.026415 27 C 6.425762 3.620458 2.345400 2.647562 3.662674 28 C 7.587081 4.073153 1.343353 4.030718 4.681023 29 C 7.825933 3.614677 2.347564 4.941176 5.159370 30 C 6.909565 2.344417 3.603893 4.791504 4.726950 31 C 5.596050 1.358424 4.058273 3.678795 3.697540 32 H 7.992306 6.954062 6.883928 4.778998 3.124255 33 H 6.832305 3.481859 4.982742 4.259363 2.135149 34 H 4.152554 4.778167 5.741803 0.975147 3.181423 35 H 2.840390 2.272337 6.215559 3.353163 4.125905 36 H 2.455738 7.228302 10.618626 6.066311 6.858915 37 H 4.426717 8.696543 11.380544 6.595578 7.263753 38 H 6.773529 10.779321 12.710997 8.004509 8.764727 39 H 7.115395 9.744782 9.815248 5.826346 7.440529 40 H 4.916543 7.368535 8.018333 3.656588 5.603447 41 H 6.572208 4.508162 2.587091 2.252229 3.767844 42 H 8.857836 4.504469 2.586076 5.983497 6.127136 43 H 7.341156 2.553452 4.504704 5.757969 5.456441 44 H 4.192044 2.293616 6.120149 3.357229 2.075655 45 H 3.519898 3.815277 6.768392 2.735854 2.038678 46 H 4.202081 4.644716 5.474527 2.605860 5.162416 47 H 3.441685 4.395132 6.574600 3.930898 5.958364 48 H 4.593703 3.481207 4.884385 3.352513 5.268172 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405774 6.398029 0.000000 9 N 9.120958 11.183617 7.630402 0.000000 10 C 1.317228 1.358431 5.693062 9.864940 0.000000 11 C 2.201806 1.316914 5.648000 11.285102 2.085397 12 C 2.432743 3.601248 3.367182 10.032854 3.470694 13 C 3.305906 4.409361 2.975199 10.018136 4.293872 14 C 4.603989 5.896063 2.478614 10.050284 5.722242 15 C 5.734262 6.926683 3.180208 10.370847 6.775102 16 C 4.694277 6.421762 1.299494 8.886875 5.964217 17 C 6.013445 8.036899 2.302590 7.750882 7.326254 18 C 5.212070 7.343007 1.381418 6.859047 6.510162 19 C 8.191197 10.315435 6.490325 1.156906 9.021786 20 C 5.585396 7.821877 2.466975 5.385416 6.794300 21 C 6.483532 8.736139 3.729494 4.826090 7.647430 22 C 7.202714 9.446494 4.874350 3.504856 8.253536 23 C 7.133396 9.328709 5.087712 2.591600 8.087252 24 C 6.322744 8.473452 4.253271 3.507912 7.278971 25 C 5.496918 7.681083 2.874709 4.829508 6.591687 26 C 4.055344 4.388742 4.436093 11.362543 4.686224 27 C 4.435904 4.483459 5.202354 11.549754 4.812309 28 C 5.526268 5.073458 6.548390 12.868142 5.673265 29 C 6.217035 5.551839 7.214575 13.945316 6.354987 30 C 5.952534 5.471611 6.687910 13.800507 6.259737 31 C 4.938822 4.910859 5.360954 12.572987 5.474822 32 H 2.097375 2.149941 6.306088 9.547509 1.080732 33 H 3.230636 2.143582 6.153161 12.238738 3.144724 34 H 3.183387 4.948455 1.961202 8.168749 4.305864 35 H 5.087979 6.147960 3.317774 10.941569 6.150217 36 H 6.884316 8.930868 3.344343 7.699996 8.181740 37 H 6.847264 9.059653 4.065126 5.629829 8.038718 38 H 8.028200 10.253099 5.831574 3.483624 9.046635 39 H 6.587915 8.618400 4.893808 3.489406 7.420674 40 H 5.097164 7.171755 2.528027 5.643668 6.169140 41 H 4.220453 4.524293 4.955780 10.755289 4.599021 42 H 7.165146 6.279498 8.287542 14.949236 7.182946 43 H 6.744879 6.151123 7.440584 14.702868 7.030052 44 H 3.259608 3.965355 4.086839 10.966441 4.120350 45 H 2.507170 4.178441 2.754719 9.210417 3.736047 46 H 5.621557 6.933416 3.006140 9.654333 6.640448 47 H 6.627319 7.918421 3.469822 10.538770 7.732037 48 H 6.095211 6.952789 4.188047 11.338035 6.996785 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380487 1.552108 0.000000 14 C 4.801644 2.546743 1.563646 0.000000 15 C 5.891889 3.919459 2.561059 1.535051 0.000000 16 C 5.455925 2.975747 2.527325 1.506669 2.481831 17 C 7.229052 4.805529 4.827551 3.916471 4.667639 18 C 6.667998 4.391132 4.281428 3.673976 4.351629 19 C 10.330471 8.961165 8.939239 8.924430 9.274606 20 C 7.366254 5.365354 5.294168 4.938757 5.488068 21 C 8.345254 6.398613 6.530847 6.145095 6.774866 22 C 9.214962 7.475308 7.596910 7.342414 7.890595 23 C 9.213372 7.668131 7.634500 7.542099 7.939740 24 C 8.334208 6.830283 6.609490 6.601385 6.880597 25 C 7.367864 5.636521 5.356527 5.241273 5.570713 26 C 3.313416 2.514659 1.525440 2.537088 3.000440 27 C 3.711267 3.579588 2.535115 3.621903 3.666173 28 C 4.379446 4.715228 3.805638 4.765441 4.658595 29 C 4.705253 5.072307 4.346935 5.118571 5.099415 30 C 4.392292 4.384550 3.843941 4.416956 4.642286 31 C 3.702374 3.103891 2.557425 3.121709 3.620389 32 H 3.128339 4.456548 5.220770 6.623067 7.623288 33 H 1.080486 2.867040 3.580535 4.883177 5.917514 34 H 4.326819 2.644619 1.931328 2.507982 3.107117 35 H 4.933354 2.744579 2.164614 1.092171 2.154604 36 H 8.153307 5.766511 5.886872 4.952379 5.664540 37 H 8.588777 6.547056 6.816574 6.306916 7.048958 38 H 10.049093 8.333792 8.556356 8.272500 8.869287 39 H 8.581052 7.288506 6.952840 7.078231 7.222994 40 H 6.822674 5.152522 4.643027 4.617545 4.797671 41 H 3.979952 3.821845 2.729824 3.865829 3.819170 42 H 5.535985 6.119009 5.429691 6.169034 6.063391 43 H 5.047538 5.061104 4.689136 5.087621 5.353324 44 H 2.737436 1.090178 2.183709 2.824580 4.234388 45 H 3.301972 1.089541 2.177438 2.730625 4.176342 46 H 6.050623 4.215427 2.777058 2.167137 1.091028 47 H 6.849802 4.714549 3.512395 2.173208 1.092111 48 H 5.885026 4.246416 2.832494 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607855 5.702157 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718353 3.028918 2.501466 3.717648 1.398531 22 C 5.973396 4.403679 3.772250 2.452564 2.418837 23 C 6.320791 5.198295 4.267479 1.434696 2.793822 24 C 5.540144 4.932871 3.762616 2.453798 2.418188 25 C 4.158402 3.753232 2.486498 3.719713 1.397671 26 C 3.869846 6.254714 5.768853 10.311376 6.779078 27 C 4.880528 7.249790 6.575021 10.562585 7.396992 28 C 6.130256 8.536178 7.923465 11.900639 8.774653 29 C 6.575740 8.987574 8.560702 12.938537 9.562233 30 C 5.867740 8.211911 7.964558 12.743806 9.100191 31 C 4.528022 6.853838 6.612101 11.496471 7.769607 32 H 6.742766 7.914531 7.011120 8.798113 7.081425 33 H 5.746391 7.658099 7.228189 11.255270 8.074456 34 H 2.474106 4.225378 3.211216 7.113460 3.810179 35 H 2.119766 4.262940 4.330783 9.802263 5.703119 36 H 3.490691 1.079139 2.203809 6.596907 2.931262 37 H 4.821514 2.743971 2.723856 4.582882 2.157279 38 H 6.860840 5.069335 4.645773 2.670527 3.401931 39 H 6.182210 5.870264 4.631731 2.672864 3.401050 40 H 3.778536 4.019628 2.684244 4.593211 2.146479 41 H 4.904319 7.156601 6.307583 9.811074 6.943512 42 H 7.639393 10.053120 9.636628 13.957825 10.632570 43 H 6.506233 8.763130 8.656879 13.628128 9.867357 44 H 3.400080 5.170471 5.022244 9.879282 6.135976 45 H 2.558899 3.943996 3.543076 8.124841 4.482531 46 H 2.770009 4.799525 4.202636 8.595158 5.103875 47 H 2.686101 4.466776 4.388918 9.434097 5.580482 48 H 3.436650 5.700038 5.408248 10.257259 6.537443 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042209 9.084509 9.045279 7.945158 6.735454 27 C 8.719945 9.630811 9.394172 8.181366 7.095175 28 C 10.100134 11.012934 10.754778 9.521494 8.457551 29 C 10.849768 11.861616 11.730237 10.552598 9.408150 30 C 10.321287 11.431547 11.461750 10.378816 9.147419 31 C 8.966279 10.098760 10.187343 9.154922 7.893487 32 H 7.840383 8.276841 8.007481 7.256887 6.763228 33 H 9.082956 10.036322 10.088877 9.190157 8.144407 34 H 5.130302 6.017347 5.859942 4.746419 3.564672 35 H 6.797627 8.066604 8.396719 7.543975 6.170918 36 H 2.929301 4.245968 5.259991 5.268305 4.272721 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285363 9.081963 8.713661 7.448270 6.462972 42 H 11.926884 12.928204 12.768836 11.570975 10.447657 43 H 11.040693 12.203107 12.317364 11.281469 10.017613 44 H 7.090750 8.244610 8.557823 7.787008 6.556621 45 H 5.413435 6.511713 6.812634 6.099612 4.913810 46 H 6.457830 7.445102 7.323666 6.167795 4.937663 47 H 6.776713 7.932022 8.084710 7.119852 5.808018 48 H 7.837827 8.941689 8.944266 7.835624 6.553109 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660972 5.655534 6.493277 7.263054 7.268223 33 H 3.139865 3.619059 4.026069 4.049333 3.616181 34 H 3.201536 3.615000 4.998082 5.879699 5.637723 35 H 2.758638 4.033982 4.985816 5.040569 4.088536 36 H 7.308530 8.324965 9.605879 10.026604 9.206685 37 H 8.337309 9.155017 10.520324 11.155529 10.503055 38 H 10.059594 10.651300 12.034974 12.853471 12.377017 39 H 8.172537 8.225623 9.514293 10.638461 10.605572 40 H 5.921321 6.165147 7.505906 8.506510 8.338092 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726123 3.969155 4.899083 4.952544 4.021225 45 H 3.460110 4.490118 5.708638 6.124918 5.416837 46 H 3.319207 3.651105 4.734082 5.440780 5.224100 47 H 4.011038 4.727881 5.640794 5.965556 5.414584 48 H 2.674015 3.196299 3.933205 4.245556 3.861647 31 32 33 34 35 31 C 0.000000 32 H 6.516382 0.000000 33 H 3.128565 4.158445 0.000000 34 H 4.437025 4.934865 4.911511 0.000000 35 H 2.822061 7.124888 4.814843 3.506072 0.000000 36 H 7.851678 8.718874 8.589415 5.264574 5.207350 37 H 9.126936 8.298128 9.263295 5.657355 6.806070 38 H 11.029204 9.025858 10.875335 7.038970 8.934053 39 H 9.456477 7.310696 9.459429 5.028713 8.083658 40 H 7.142018 6.411382 7.557672 2.781540 5.630637 41 H 3.363022 5.300993 4.159849 3.175946 4.518451 42 H 3.383933 8.049177 4.813677 6.931871 6.047471 43 H 2.131760 8.058580 4.140097 6.556103 4.556138 44 H 2.785543 5.155753 2.705625 3.635894 2.578559 45 H 4.092610 4.583713 3.796956 2.550766 3.021605 46 H 4.245171 7.382246 6.227249 2.679908 3.059485 47 H 4.435595 8.574532 6.848994 3.916087 2.519362 48 H 3.077756 7.890645 5.746815 3.777891 2.474230 36 37 38 39 40 36 H 0.000000 37 H 2.318201 0.000000 38 H 4.710393 2.458442 0.000000 39 H 6.280033 4.949500 4.293819 0.000000 40 H 4.740678 4.289743 4.949693 2.472886 0.000000 41 H 8.232531 8.831849 10.124660 7.389835 5.487346 42 H 11.088049 12.237947 13.925132 11.616252 9.525928 43 H 9.708404 11.138185 13.116493 11.561490 9.251069 44 H 6.066329 7.098762 9.049586 8.302108 6.116748 45 H 4.852533 5.510600 7.327841 6.672127 4.604483 46 H 5.807931 6.890381 8.470653 6.393392 4.055674 47 H 5.354479 6.961439 8.862508 7.537783 5.147898 48 H 6.693418 8.112297 9.930206 8.103180 5.716257 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458669 5.951114 4.496253 0.000000 45 H 4.572979 7.182442 6.060083 1.771719 0.000000 46 H 3.492029 6.395904 6.057944 4.764045 4.401443 47 H 4.896167 6.880262 5.993624 4.925796 4.822368 48 H 3.557660 5.141863 4.557527 4.424712 4.739392 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724176 0.0653930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5207939466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= -0.000029 -0.000001 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000024 0.000016 -0.000016 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 958. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 958. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2868 34. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000149 -0.000000709 -0.000000622 2 9 0.000000095 -0.000000115 -0.000000053 3 9 0.000000646 0.000000873 0.000000445 4 8 0.000000089 0.000000156 0.000000182 5 7 -0.000000178 -0.000000157 0.000000451 6 7 -0.000000710 0.000000550 0.000000616 7 7 -0.000000417 0.000000451 0.000000738 8 7 0.000000024 -0.000000154 -0.000000090 9 7 -0.000000342 -0.000000166 0.000000134 10 6 -0.000000495 0.000000182 0.000000648 11 6 -0.000000270 0.000000436 0.000000629 12 6 -0.000000174 -0.000000093 0.000000106 13 6 0.000000167 0.000000096 -0.000000091 14 6 0.000000259 -0.000000109 -0.000000286 15 6 0.000000553 -0.000000098 -0.000000423 16 6 0.000000105 -0.000000437 -0.000000335 17 6 -0.000000138 -0.000000633 -0.000000374 18 6 -0.000000095 -0.000000368 -0.000000555 19 6 -0.000000425 -0.000000151 -0.000000054 20 6 -0.000000171 -0.000000365 -0.000000155 21 6 -0.000000393 -0.000000533 -0.000000392 22 6 -0.000000302 -0.000000456 -0.000000210 23 6 -0.000000301 -0.000000238 -0.000000060 24 6 -0.000000099 -0.000000144 0.000000063 25 6 -0.000000176 -0.000000048 -0.000000065 26 6 0.000000151 0.000000227 0.000000052 27 6 0.000000386 0.000000482 0.000000188 28 6 0.000000655 0.000000568 0.000000167 29 6 0.000000536 0.000000545 0.000000236 30 6 0.000000361 0.000000297 0.000000020 31 6 0.000000218 0.000000122 0.000000066 32 1 -0.000000585 0.000000465 0.000000885 33 1 -0.000000323 0.000000265 0.000000417 34 1 0.000000106 0.000000156 0.000000074 35 1 0.000000193 -0.000000128 -0.000000341 36 1 -0.000000299 -0.000000784 -0.000000592 37 1 -0.000000511 -0.000000641 -0.000000411 38 1 -0.000000554 -0.000000573 -0.000000245 39 1 -0.000000020 0.000000069 0.000000101 40 1 0.000000071 -0.000000033 -0.000000088 41 1 0.000000443 0.000000547 0.000000248 42 1 0.000000648 0.000000655 0.000000230 43 1 0.000000349 0.000000219 -0.000000011 44 1 -0.000000232 -0.000000009 -0.000000005 45 1 -0.000000357 -0.000000215 0.000000031 46 1 0.000000523 0.000000105 -0.000000363 47 1 0.000000531 -0.000000207 -0.000000554 48 1 0.000000606 0.000000098 -0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000885 RMS 0.000000373 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 0.000000079 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= -2.09D-11 DEPred=-3.41D-11 R= 6.14D-01 Trust test= 6.14D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.31892300D-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= 2.32132175D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-4.945916D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972965 7.928150 6.664814 2 9 0 -2.016163 10.804524 2.820277 3 9 0 2.344718 9.414238 -0.075987 4 8 0 1.087811 8.427457 4.442842 5 7 0 1.127877 11.183889 5.098893 6 7 0 2.113218 10.903708 5.981277 7 7 0 2.743758 12.571411 4.596244 8 7 0 -0.486058 7.382804 6.488517 9 7 0 3.760073 4.253405 12.002160 10 6 0 3.054939 11.758957 5.639517 11 6 0 1.526758 12.177198 4.283561 12 6 0 -0.105715 10.428685 5.104394 13 6 0 -0.056835 9.192871 4.166624 14 6 0 -1.345899 8.330524 4.365774 15 6 0 -1.351042 7.105480 3.440775 16 6 0 -1.469462 7.876107 5.796958 17 6 0 -2.189809 7.236916 8.030551 18 6 0 -0.870088 7.019963 7.764911 19 6 0 2.981427 4.724974 11.288183 20 6 0 0.124261 6.439277 8.684703 21 6 0 -0.111578 6.383557 10.062078 22 6 0 0.818894 5.820972 10.917627 23 6 0 2.013459 5.308036 10.404198 24 6 0 2.264011 5.367359 9.031243 25 6 0 1.324895 5.929127 8.182997 26 6 0 0.055923 9.654897 2.717215 27 6 0 1.166432 9.314377 1.949493 28 6 0 1.262902 9.758387 0.642227 29 6 0 0.289374 10.541650 0.048764 30 6 0 -0.823602 10.889390 0.803625 31 6 0 -0.916908 10.443669 2.108422 32 1 0 3.998569 11.804209 6.164396 33 1 0 0.904380 12.576038 3.495511 34 1 0 0.953496 8.014716 5.316063 35 1 0 -2.208358 8.957939 4.130501 36 1 0 -2.739673 7.012997 8.931689 37 1 0 -1.023500 6.799314 10.475475 38 1 0 0.630558 5.783583 11.984227 39 1 0 3.191741 4.971207 8.635009 40 1 0 1.514464 5.971058 7.117706 41 1 0 1.950153 8.707146 2.381122 42 1 0 0.405452 10.868401 -0.977347 43 1 0 -1.620079 11.500009 0.395501 44 1 0 -0.926483 11.086849 4.818653 45 1 0 -0.258454 10.105040 6.133483 46 1 0 -0.459465 6.501166 3.614664 47 1 0 -2.233453 6.489534 3.626967 48 1 0 -1.363316 7.411842 2.393466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895861 0.000000 3 F 8.713472 5.416505 0.000000 4 O 4.655789 4.232945 4.793054 0.000000 5 N 5.465239 3.901409 5.602834 2.833712 0.000000 6 N 5.932152 5.201303 6.242000 3.090318 1.352036 7 N 7.649822 5.378922 5.653027 4.465204 2.188366 8 N 2.552095 5.244556 7.431872 2.784448 4.357073 9 N 9.344775 12.672373 13.210567 9.039192 10.129915 10 C 7.215396 5.880063 6.218450 4.049755 2.082438 11 C 6.631159 4.071576 5.225770 3.778704 1.345561 12 C 4.112020 3.001377 5.819800 2.422203 1.446413 13 C 4.042807 2.872115 4.880185 1.404410 2.497363 14 C 2.845142 2.993073 5.875741 2.436859 3.846910 15 C 3.701600 3.809243 5.599698 2.949536 5.052505 16 C 1.736779 4.211311 7.169749 2.945720 4.263202 17 C 1.719412 6.317035 9.540368 5.003183 5.931295 18 C 2.541084 6.331334 8.806089 4.104943 5.332710 19 C 8.190889 11.560375 12.310116 8.009548 9.135674 20 C 3.986164 7.617630 9.514752 4.782747 6.031304 21 C 4.702628 8.695750 10.862725 6.098515 7.015172 22 C 6.074934 9.921715 11.666159 6.984907 7.919219 23 C 6.761096 10.196327 11.260769 6.791567 7.965938 24 C 6.291547 9.298320 9.966212 5.639244 7.112398 25 C 4.977205 7.980660 9.022021 4.504068 6.096150 26 C 5.266816 2.371879 3.619181 2.355671 3.026432 27 C 6.425767 3.620458 2.345400 2.647564 3.662688 28 C 7.587087 4.073153 1.343352 4.030720 4.681042 29 C 7.825941 3.614678 2.347564 4.941178 5.159395 30 C 6.909576 2.344417 3.603893 4.791505 4.726979 31 C 5.596062 1.358424 4.058273 3.678795 3.697565 32 H 7.992280 6.954100 6.884008 4.778987 3.124255 33 H 6.832360 3.481922 4.982686 4.259320 2.135149 34 H 4.152555 4.778164 5.741809 0.975147 3.181388 35 H 2.840393 2.272333 6.215565 3.353163 4.125906 36 H 2.455740 7.228313 10.618626 6.066307 6.858908 37 H 4.426717 8.696501 11.380513 6.595540 7.263646 38 H 6.773530 10.779284 12.710970 8.004476 8.764614 39 H 7.115391 9.744792 9.815265 5.826358 7.440502 40 H 4.916537 7.368555 8.018356 3.656614 5.603451 41 H 6.572210 4.508161 2.587091 2.252232 3.767847 42 H 8.857843 4.504470 2.586076 5.983499 6.127162 43 H 7.341169 2.553453 4.504704 5.757970 5.456472 44 H 4.192108 2.293603 6.120121 3.357228 2.075655 45 H 3.519905 3.815252 6.768399 2.735870 2.038677 46 H 4.202069 4.644701 5.474517 2.605866 5.162411 47 H 3.441658 4.395122 6.574603 3.930902 5.958361 48 H 4.593686 3.481187 4.884393 3.352527 5.268179 6 7 8 9 10 6 N 0.000000 7 N 2.257682 0.000000 8 N 4.405711 6.397972 0.000000 9 N 9.120839 11.183457 7.630402 0.000000 10 C 1.317228 1.358431 5.692993 9.864774 0.000000 11 C 2.201806 1.316914 5.647961 11.284988 2.085397 12 C 2.432742 3.601248 3.367172 10.032825 3.470694 13 C 3.305913 4.409357 2.975191 10.018121 4.293874 14 C 4.603979 5.896061 2.478616 10.050286 5.722233 15 C 5.734264 6.926680 3.180225 10.370879 6.775100 16 C 4.694246 6.421746 1.299494 8.886874 5.964187 17 C 6.013396 8.036877 2.302590 7.750878 7.326205 18 C 5.212000 7.342950 1.381418 6.859046 6.510085 19 C 8.191080 10.315285 6.490324 1.156906 9.021627 20 C 5.585303 7.821786 2.466975 5.385415 6.794191 21 C 6.483396 8.736007 3.729487 4.826090 7.647274 22 C 7.202571 9.446344 4.874345 3.504855 8.253364 23 C 7.133283 9.328573 5.087711 2.591600 8.087104 24 C 6.322673 8.473355 4.253276 3.507912 7.278867 25 C 5.496861 7.681009 2.874716 4.829508 6.591606 26 C 4.055379 4.388765 4.436087 11.362528 4.686258 27 C 4.435951 4.483472 5.202349 11.549742 4.812350 28 C 5.526324 5.073489 6.548386 12.868131 5.673323 29 C 6.217090 5.551892 7.214570 13.945303 6.355054 30 C 5.952580 5.471674 6.687905 13.800492 6.259799 31 C 4.938858 4.910909 5.360948 12.572971 5.474869 32 H 2.097375 2.149941 6.306010 9.547305 1.080732 33 H 3.230636 2.143583 6.153136 12.238639 3.144724 34 H 3.183354 4.948399 1.961192 8.168735 4.305814 35 H 5.087967 6.147971 3.317772 10.941565 6.150214 36 H 6.884266 8.930850 3.344343 7.699989 8.181691 37 H 6.847106 9.059508 4.065113 5.629830 8.038545 38 H 8.028036 10.252927 5.831567 3.483623 9.046439 39 H 6.587874 8.618318 4.893816 3.489406 7.420596 40 H 5.097158 7.171722 2.528041 5.643668 6.169107 41 H 4.220497 4.524281 4.955775 10.755278 4.599048 42 H 7.165205 6.279556 8.287538 14.949223 7.183019 43 H 6.744923 6.151197 7.440580 14.702852 7.030118 44 H 3.259604 3.965358 4.086853 10.966428 4.120349 45 H 2.507163 4.178441 2.754709 9.210406 3.736043 46 H 5.621560 6.933398 3.006165 9.654379 6.640440 47 H 6.627312 7.918419 3.469840 10.538809 7.732029 48 H 6.095228 6.952800 4.188062 11.338070 6.996801 11 12 13 14 15 11 C 0.000000 12 C 2.529038 0.000000 13 C 3.380481 1.552108 0.000000 14 C 4.801647 2.546742 1.563646 0.000000 15 C 5.891888 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975753 2.527326 1.506669 2.481831 17 C 7.229052 4.805542 4.827554 3.916472 4.667638 18 C 6.667964 4.391128 4.281423 3.673976 4.351641 19 C 10.330364 8.961138 8.939225 8.924432 9.274637 20 C 7.366192 5.365340 5.294158 4.938758 5.488089 21 C 8.345159 6.398572 6.530821 6.145089 6.774887 22 C 9.214853 7.475266 7.596885 7.342409 7.890621 23 C 9.213276 7.668107 7.634487 7.542101 7.939768 24 C 8.334143 6.830283 6.609492 6.601394 6.880625 25 C 7.367818 5.636529 5.356534 5.241283 5.570737 26 C 3.313427 2.514657 1.525440 2.537088 3.000436 27 C 3.711260 3.579587 2.535116 3.621904 3.666173 28 C 4.379450 4.715225 3.805639 4.765442 4.658593 29 C 4.705279 5.072303 4.346934 5.118571 5.099409 30 C 4.392335 4.384545 3.843940 4.416956 4.642277 31 C 3.702413 3.103887 2.557424 3.121707 3.620379 32 H 3.128339 4.456547 5.220774 6.623056 7.623287 33 H 1.080487 2.867041 3.580524 4.883186 5.917511 34 H 4.326771 2.644613 1.931328 2.507988 3.107138 35 H 4.933371 2.744572 2.164613 1.092171 2.154604 36 H 8.153312 5.766528 5.886877 4.952380 5.664538 37 H 8.588669 6.546997 6.816536 6.306900 7.048973 38 H 10.048967 8.333736 8.556324 8.272492 8.869313 39 H 8.581001 7.288520 6.952853 7.078246 7.223023 40 H 6.822661 5.152557 4.643053 4.617563 4.797692 41 H 3.979925 3.821846 2.729825 3.865831 3.819174 42 H 5.536012 6.119004 5.429691 6.169034 6.063386 43 H 5.047592 5.061098 4.689135 5.087620 5.353314 44 H 2.737440 1.090178 2.183709 2.824595 4.234394 45 H 3.301974 1.089541 2.177439 2.730611 4.176336 46 H 6.050607 4.215429 2.777057 2.167137 1.091028 47 H 6.849805 4.714549 3.512396 2.173208 1.092111 48 H 5.885032 4.246414 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718347 3.028922 2.501465 3.717648 1.398531 22 C 5.973391 4.403680 3.772249 2.452564 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793821 24 C 5.540148 4.932864 3.762615 2.453798 2.418187 25 C 4.158406 3.753225 2.486497 3.719713 1.397670 26 C 3.869847 6.254717 5.768848 10.311363 6.779070 27 C 4.880527 7.249791 6.575016 10.562574 7.396984 28 C 6.130257 8.536180 7.923462 11.900628 8.774646 29 C 6.575741 8.987578 8.560699 12.938524 9.562226 30 C 5.867742 8.211916 7.964555 12.743792 9.100184 31 C 4.528023 6.853843 6.612097 11.496456 7.769599 32 H 6.742727 7.914463 7.011026 8.797917 7.081293 33 H 5.746403 7.658121 7.228173 11.255179 8.074412 34 H 2.474106 4.225374 3.211207 7.113446 3.810167 35 H 2.119767 4.262940 4.330780 9.802259 5.703116 36 H 3.490692 1.079139 2.203808 6.596900 2.931258 37 H 4.821502 2.743980 2.723854 4.582883 2.157278 38 H 6.860833 5.069339 4.645772 2.670527 3.401931 39 H 6.182216 5.870255 4.631731 2.672863 3.401049 40 H 3.778544 4.019617 2.684243 4.593211 2.146479 41 H 4.904318 7.156600 6.307578 9.811064 6.943504 42 H 7.639394 10.053123 9.636625 13.957813 10.632563 43 H 6.506235 8.763136 8.656877 13.628114 9.867350 44 H 3.400114 5.170519 5.022269 9.879273 6.135987 45 H 2.558893 3.944000 3.543072 8.124831 4.482523 46 H 2.770012 4.799529 4.202656 8.595202 5.103906 47 H 2.686099 4.466771 4.388929 9.434134 5.580505 48 H 3.436650 5.700037 5.408259 10.257292 6.537463 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042185 9.084485 9.045267 7.945161 6.735460 27 C 8.719923 9.630789 9.394161 8.181370 7.095182 28 C 10.100112 11.012912 10.754768 9.521499 8.457558 29 C 10.849745 11.861593 11.730226 10.552602 9.408157 30 C 10.321263 11.431523 11.461738 10.378819 9.147425 31 C 8.966255 10.098735 10.187330 9.154924 7.893494 32 H 7.840198 8.276634 8.007300 7.256759 6.763127 33 H 9.082885 10.036236 10.088799 9.190102 8.144371 34 H 5.130275 6.017321 5.859928 4.746421 3.564678 35 H 6.797613 8.066592 8.396714 7.543980 6.170924 36 H 2.929310 4.245971 5.259984 5.268291 4.272707 37 H 1.084137 2.132385 3.384096 3.865751 3.395237 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285342 9.081943 8.713651 7.448275 6.462979 42 H 11.926862 12.928182 12.768825 11.570980 10.447665 43 H 11.040669 12.203082 12.317352 11.281472 10.017619 44 H 7.090736 8.244592 8.557818 7.787024 6.556646 45 H 5.413397 6.511679 6.812624 6.099629 4.913833 46 H 6.457864 7.445142 7.323707 6.167833 4.937696 47 H 6.776743 7.932057 8.084743 7.119878 5.808038 48 H 7.837846 8.941713 8.944296 7.835655 6.553136 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.661012 5.655588 6.493351 7.263135 7.268294 33 H 3.139856 3.619016 4.026031 4.049325 3.616208 34 H 3.201537 3.615004 4.998086 5.879702 5.637724 35 H 2.758640 4.033987 4.985821 5.040574 4.088540 36 H 7.308535 8.324967 9.605882 10.026609 9.206693 37 H 8.337272 9.154983 10.520291 11.155493 10.503017 38 H 10.059562 10.651270 12.034945 12.853439 12.376983 39 H 8.172551 8.225639 9.514309 10.638476 10.605586 40 H 5.921345 6.165171 7.505929 8.506533 8.338115 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726106 3.969134 4.899056 4.952514 4.021197 45 H 3.460108 4.490125 5.708641 6.124912 5.416824 46 H 3.319195 3.651095 4.734070 5.440764 5.224084 47 H 4.011036 4.727883 5.640795 5.965554 5.414580 48 H 2.674013 3.196306 3.933209 4.245552 3.861635 31 32 33 34 35 31 C 0.000000 32 H 6.516434 0.000000 33 H 3.128595 4.158446 0.000000 34 H 4.437025 4.934815 4.911465 0.000000 35 H 2.822063 7.124881 4.814872 3.506073 0.000000 36 H 7.851686 8.718804 8.589446 5.264569 5.207352 37 H 9.126898 8.297925 9.263215 5.657318 6.806045 38 H 11.029170 9.025623 10.875234 7.038938 8.934036 39 H 9.456489 7.310597 9.459383 5.028726 8.083669 40 H 7.142041 6.411337 7.557662 2.781571 5.630653 41 H 3.363022 5.301035 4.159787 3.175952 4.518456 42 H 3.383933 8.049267 4.813669 6.931874 6.047476 43 H 2.131760 8.058653 4.140144 6.556103 4.556141 44 H 2.785521 5.155751 2.705633 3.635896 2.578568 45 H 4.092597 4.583708 3.796961 2.550775 3.021573 46 H 4.245156 7.382240 6.227226 2.679935 3.059485 47 H 4.435589 8.574521 6.849001 3.916104 2.519365 48 H 3.077743 7.890666 5.746813 3.777915 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318229 0.000000 38 H 4.710403 2.458445 0.000000 39 H 6.280016 4.949500 4.293819 0.000000 40 H 4.740659 4.289741 4.949694 2.472887 0.000000 41 H 8.232530 8.831817 10.124633 7.389851 5.487371 42 H 11.088054 12.237912 13.925101 11.616268 9.525951 43 H 9.708413 11.138147 13.116458 11.561504 9.251092 44 H 6.066383 7.098732 9.049555 8.302134 6.116795 45 H 4.852539 5.510537 7.327792 6.672161 4.604535 46 H 5.807933 6.890411 8.470694 6.393430 4.055701 47 H 5.354470 6.961466 8.862546 7.537807 5.147908 48 H 6.693415 8.112307 9.930229 8.103215 5.716285 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458652 5.951082 4.496226 0.000000 45 H 4.572994 7.182436 6.060066 1.771719 0.000000 46 H 3.492025 6.395888 6.057926 4.764051 4.401450 47 H 4.896172 6.880261 5.993618 4.925808 4.822357 48 H 3.557674 5.141859 4.557511 4.424706 4.739384 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308876 0.0724181 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5219772153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000076 -0.000005 -0.000003 Rot= 1.000000 -0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3168. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2604 2514. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000076 -0.000000511 -0.000000513 2 9 0.000000031 -0.000000047 -0.000000287 3 9 0.000000780 0.000000810 0.000000343 4 8 0.000000199 0.000000416 -0.000000126 5 7 -0.000000393 0.000000853 0.000000625 6 7 -0.000000115 -0.000000404 0.000000109 7 7 -0.000000645 0.000000721 0.000000692 8 7 -0.000000050 -0.000000418 -0.000000177 9 7 -0.000000371 -0.000000242 0.000000126 10 6 -0.000000703 0.000000424 0.000001101 11 6 -0.000000267 -0.000000262 0.000000164 12 6 -0.000000351 0.000000124 0.000000215 13 6 0.000000241 -0.000000048 0.000000065 14 6 0.000000100 -0.000000401 -0.000000292 15 6 0.000000481 0.000000049 -0.000000434 16 6 -0.000000042 0.000000023 -0.000000367 17 6 -0.000000156 -0.000000551 -0.000000579 18 6 -0.000000112 -0.000000419 -0.000000211 19 6 -0.000000342 -0.000000089 -0.000000019 20 6 -0.000000207 -0.000000325 -0.000000312 21 6 -0.000000408 -0.000000500 -0.000000265 22 6 -0.000000532 -0.000000502 -0.000000133 23 6 -0.000000269 -0.000000300 -0.000000065 24 6 -0.000000057 -0.000000035 -0.000000099 25 6 0.000000062 -0.000000139 -0.000000107 26 6 0.000000384 0.000000207 0.000000101 27 6 0.000000432 0.000000479 0.000000217 28 6 0.000000514 0.000000622 0.000000373 29 6 0.000000486 0.000000520 0.000000159 30 6 0.000000347 0.000000323 0.000000066 31 6 0.000000245 0.000000204 -0.000000027 32 1 -0.000000525 0.000000471 0.000000884 33 1 -0.000000239 0.000000271 0.000000628 34 1 0.000000029 0.000000022 0.000000022 35 1 0.000000148 -0.000000287 -0.000000284 36 1 -0.000000333 -0.000000783 -0.000000649 37 1 -0.000000506 -0.000000751 -0.000000334 38 1 -0.000000632 -0.000000625 -0.000000215 39 1 0.000000046 0.000000108 0.000000072 40 1 0.000000149 0.000000020 -0.000000031 41 1 0.000000440 0.000000522 0.000000281 42 1 0.000000634 0.000000642 0.000000242 43 1 0.000000335 0.000000213 -0.000000003 44 1 -0.000000279 -0.000000221 0.000000247 45 1 -0.000000311 -0.000000065 0.000000078 46 1 0.000000612 0.000000045 -0.000000303 47 1 0.000000612 -0.000000180 -0.000000601 48 1 0.000000611 0.000000017 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001101 RMS 0.000000391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000475 RMS 0.000000097 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= 3.14D-11 DEPred=-4.95D-11 R=-6.34D-01 Trust test=-6.34D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.78045090D-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: 0.47594 0.52406 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 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0.00000 -0.00042 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13864 0.00000 0.00000 -0.00000 0.00000 3.13864 D100 0.00360 -0.00000 0.00000 -0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 -0.00000 0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 -0.00000 0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 -0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 -0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D109 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D110 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 -0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 -0.00000 -0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 -0.00000 -0.00000 0.00000 0.00000 3.14144 D114 -0.00103 -0.00000 -0.00000 0.00000 -0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 -0.00000 0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.333459D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972954 7.928186 6.664829 2 9 0 -2.016161 10.804520 2.820274 3 9 0 2.344725 9.414232 -0.075983 4 8 0 1.087819 8.427462 4.442846 5 7 0 1.127873 11.183906 5.098877 6 7 0 2.113234 10.903731 5.981242 7 7 0 2.743727 12.571453 4.596210 8 7 0 -0.486056 7.382803 6.488523 9 7 0 3.760051 4.253351 12.002156 10 6 0 3.054937 11.758997 5.639473 11 6 0 1.526729 12.177223 4.283543 12 6 0 -0.105710 10.428689 5.104397 13 6 0 -0.056829 9.192873 4.166627 14 6 0 -1.345892 8.330524 4.365780 15 6 0 -1.351029 7.105475 3.440789 16 6 0 -1.469456 7.876116 5.796967 17 6 0 -2.189802 7.236945 8.030565 18 6 0 -0.870085 7.019971 7.764921 19 6 0 2.981410 4.724933 11.288182 20 6 0 0.124259 6.439273 8.684710 21 6 0 -0.111587 6.383534 10.062084 22 6 0 0.818880 5.820936 10.917630 23 6 0 2.013447 5.308008 10.404200 24 6 0 2.264008 5.367350 9.031246 25 6 0 1.324896 5.929130 8.183004 26 6 0 0.055929 9.654896 2.717218 27 6 0 1.166438 9.314376 1.949497 28 6 0 1.262908 9.758382 0.642230 29 6 0 0.289379 10.541641 0.048763 30 6 0 -0.823598 10.889381 0.803622 31 6 0 -0.916904 10.443665 2.108421 32 1 0 3.998575 11.804258 6.164336 33 1 0 0.904332 12.576060 3.495506 34 1 0 0.953501 8.014716 5.316065 35 1 0 -2.208352 8.957935 4.130501 36 1 0 -2.739666 7.013038 8.931706 37 1 0 -1.023512 6.799283 10.475482 38 1 0 0.630538 5.783532 11.984228 39 1 0 3.191740 4.971204 8.635012 40 1 0 1.514470 5.971076 7.117714 41 1 0 1.950161 8.707148 2.381128 42 1 0 0.405457 10.868388 -0.977348 43 1 0 -1.620076 11.499997 0.395496 44 1 0 -0.926490 11.086843 4.818665 45 1 0 -0.258433 10.105044 6.133488 46 1 0 -0.459451 6.501163 3.614683 47 1 0 -2.233439 6.489528 3.626981 48 1 0 -1.363300 7.411831 2.393478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895850 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655787 4.232946 4.793052 0.000000 5 N 5.465226 3.901399 5.602825 2.833719 0.000000 6 N 5.932155 5.201294 6.241968 3.090315 1.352036 7 N 7.649807 5.378897 5.653019 4.465222 2.188366 8 N 2.552095 5.244561 7.431875 2.784455 4.357094 9 N 9.344776 12.672387 13.210575 9.039204 10.129967 10 C 7.215395 5.880046 6.218421 4.049764 2.082438 11 C 6.631137 4.071552 5.225773 3.778721 1.345561 12 C 4.112001 3.001381 5.819801 2.422203 1.446413 13 C 4.042800 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993075 5.875741 2.436859 3.846912 15 C 3.701612 3.809248 5.599700 2.949533 5.052506 16 C 1.736779 4.211310 7.169750 2.945722 4.263205 17 C 1.719412 6.317030 9.540369 5.003185 5.931295 18 C 2.541085 6.331336 8.806092 4.104948 5.332727 19 C 8.190890 11.560387 12.310123 8.009559 9.135723 20 C 3.986164 7.617636 9.514756 4.782755 6.031333 21 C 4.702628 8.695764 10.862734 6.098528 7.015216 22 C 6.074934 9.921730 11.666169 6.984921 7.919268 23 C 6.761096 10.196338 11.260775 6.791577 7.965982 24 C 6.291548 9.298324 9.966213 5.639248 7.112430 25 C 4.977207 7.980661 9.022020 4.504070 6.096173 26 C 5.266810 2.371879 3.619182 2.355671 3.026423 27 C 6.425764 3.620458 2.345400 2.647563 3.662680 28 C 7.587084 4.073153 1.343353 4.030718 4.681032 29 C 7.825937 3.614677 2.347564 4.941176 5.159383 30 C 6.909569 2.344417 3.603893 4.791504 4.726965 31 C 5.596054 1.358424 4.058273 3.678794 3.697553 32 H 7.992286 6.954083 6.883969 4.778994 3.124255 33 H 6.832326 3.481892 4.982713 4.259341 2.135149 34 H 4.152554 4.778166 5.741805 0.975147 3.181406 35 H 2.840390 2.272335 6.215563 3.353163 4.125905 36 H 2.455739 7.228305 10.618627 6.066309 6.858905 37 H 4.426717 8.696521 11.380526 6.595557 7.263694 38 H 6.773529 10.779303 12.710983 8.004493 8.764670 39 H 7.115393 9.744792 9.815262 5.826359 7.440529 40 H 4.916539 7.368549 8.018349 3.656608 5.603460 41 H 6.572209 4.508162 2.587091 2.252230 3.767844 42 H 8.857839 4.504470 2.586076 5.983498 6.127149 43 H 7.341161 2.553453 4.504704 5.757969 5.456458 44 H 4.192070 2.293612 6.120135 3.357229 2.075655 45 H 3.519895 3.815266 6.768395 2.735862 2.038678 46 H 4.202080 4.644707 5.474522 2.605863 5.162413 47 H 3.441676 4.395126 6.574604 3.930900 5.958362 48 H 4.593696 3.481195 4.884393 3.352521 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405743 6.398002 0.000000 9 N 9.120909 11.183549 7.630402 0.000000 10 C 1.317228 1.358431 5.693029 9.864869 0.000000 11 C 2.201806 1.316914 5.647982 11.285055 2.085397 12 C 2.432742 3.601248 3.367178 10.032846 3.470693 13 C 3.305908 4.409360 2.975196 10.018132 4.293873 14 C 4.603983 5.896062 2.478615 10.050286 5.722238 15 C 5.734262 6.926683 3.180216 10.370861 6.775102 16 C 4.694259 6.421753 1.299494 8.886875 5.964201 17 C 6.013415 8.036883 2.302590 7.750879 7.326224 18 C 5.212033 7.342977 1.381418 6.859046 6.510122 19 C 8.191147 10.315370 6.490324 1.156906 9.021717 20 C 5.585351 7.821833 2.466975 5.385415 6.794247 21 C 6.483462 8.736071 3.729490 4.826090 7.647349 22 C 7.202644 9.446420 4.874348 3.504855 8.253450 23 C 7.133346 9.328648 5.087712 2.591600 8.087186 24 C 6.322719 8.473416 4.253274 3.507912 7.278931 25 C 5.496898 7.681056 2.874712 4.829508 6.591656 26 C 4.055360 4.388756 4.436091 11.362539 4.686242 27 C 4.435926 4.483467 5.202353 11.549752 4.812330 28 C 5.526294 5.073475 6.548389 12.868140 5.673294 29 C 6.217062 5.551868 7.214573 13.945313 6.355022 30 C 5.952557 5.471645 6.687909 13.800504 6.259770 31 C 4.938840 4.910886 5.360952 12.572983 5.474847 32 H 2.097375 2.149941 6.306051 9.547421 1.080732 33 H 3.230636 2.143583 6.153150 12.238698 3.144724 34 H 3.183371 4.948429 1.961198 8.168746 4.305840 35 H 5.087972 6.147965 3.317773 10.941568 6.150215 36 H 6.884285 8.930852 3.344343 7.699991 8.181708 37 H 6.847179 9.059573 4.065119 5.629830 8.038624 38 H 8.028117 10.253012 5.831570 3.483623 9.046535 39 H 6.587909 8.618377 4.893813 3.489406 7.420653 40 H 5.097173 7.171752 2.528034 5.643668 6.169138 41 H 4.220472 4.524288 4.955778 10.755287 4.599035 42 H 7.165175 6.279529 8.287541 14.949233 7.182984 43 H 6.744901 6.151162 7.440583 14.702864 7.030087 44 H 3.259606 3.965356 4.086848 10.966441 4.120348 45 H 2.507166 4.178440 2.754716 9.210418 3.736044 46 H 5.621557 6.933409 3.006153 9.654355 6.640445 47 H 6.627314 7.918421 3.469829 10.538784 7.732033 48 H 6.095220 6.952798 4.188054 11.338052 6.996796 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380484 1.552108 0.000000 14 C 4.801646 2.546743 1.563646 0.000000 15 C 5.891889 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975749 2.527325 1.506669 2.481832 17 C 7.229047 4.805531 4.827551 3.916472 4.667641 18 C 6.667980 4.391129 4.281426 3.673976 4.351636 19 C 10.330426 8.961157 8.939235 8.924431 9.274620 20 C 7.366224 5.365348 5.294164 4.938758 5.488078 21 C 8.345205 6.398591 6.530834 6.145092 6.774877 22 C 9.214908 7.475288 7.596898 7.342411 7.890608 23 C 9.213330 7.668123 7.634496 7.542100 7.939753 24 C 8.334185 6.830290 6.609495 6.601390 6.880609 25 C 7.367849 5.636531 5.356534 5.241278 5.570723 26 C 3.313422 2.514658 1.525440 2.537089 3.000439 27 C 3.711263 3.579587 2.535116 3.621904 3.666175 28 C 4.379447 4.715226 3.805638 4.765442 4.658596 29 C 4.705266 5.072306 4.346934 5.118572 5.099413 30 C 4.392314 4.384548 3.843940 4.416957 4.642282 31 C 3.702394 3.103890 2.557425 3.121708 3.620384 32 H 3.128339 4.456548 5.220773 6.623062 7.623289 33 H 1.080487 2.867040 3.580529 4.883181 5.917512 34 H 4.326796 2.644617 1.931328 2.507984 3.107127 35 H 4.933362 2.744574 2.164614 1.092171 2.154604 36 H 8.153304 5.766515 5.886873 4.952380 5.664542 37 H 8.588717 6.547022 6.816553 6.306908 7.048966 38 H 10.049029 8.333764 8.556340 8.272496 8.869300 39 H 8.581040 7.288522 6.952852 7.078239 7.223006 40 H 6.822679 5.152547 4.643045 4.617554 4.797679 41 H 3.979937 3.821845 2.729825 3.865831 3.819174 42 H 5.535999 6.119007 5.429691 6.169035 6.063389 43 H 5.047566 5.061102 4.689136 5.087621 5.353319 44 H 2.737437 1.090178 2.183709 2.824588 4.234392 45 H 3.301973 1.089541 2.177439 2.730618 4.176339 46 H 6.050615 4.215428 2.777057 2.167137 1.091028 47 H 6.849804 4.714549 3.512396 2.173207 1.092111 48 H 5.885030 4.246415 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718350 3.028920 2.501465 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932866 3.762616 2.453798 2.418188 25 C 4.158404 3.753228 2.486497 3.719713 1.397670 26 C 3.869847 6.254715 5.768851 10.311373 6.779075 27 C 4.880528 7.249790 6.575019 10.562582 7.396989 28 C 6.130257 8.536179 7.923464 11.900637 8.774650 29 C 6.575741 8.987576 8.560701 12.938534 9.562231 30 C 5.867741 8.211912 7.964557 12.743802 9.100189 31 C 4.528023 6.853839 6.612099 11.496467 7.769604 32 H 6.742746 7.914491 7.011072 8.798026 7.081361 33 H 5.746396 7.658105 7.228180 11.255232 8.074435 34 H 2.474106 4.225375 3.211212 7.113457 3.810175 35 H 2.119766 4.262939 4.330781 9.802261 5.703117 36 H 3.490692 1.079139 2.203808 6.596902 2.931259 37 H 4.821508 2.743975 2.723855 4.582882 2.157278 38 H 6.860836 5.069336 4.645773 2.670527 3.401931 39 H 6.182213 5.870259 4.631731 2.672863 3.401049 40 H 3.778540 4.019622 2.684244 4.593211 2.146479 41 H 4.904319 7.156601 6.307581 9.811071 6.943509 42 H 7.639394 10.053122 9.636627 13.957822 10.632568 43 H 6.506235 8.763132 8.656878 13.628124 9.867355 44 H 3.400096 5.170491 5.022255 9.879283 6.135982 45 H 2.558894 3.943993 3.543073 8.124841 4.482529 46 H 2.770012 4.799532 4.202648 8.595179 5.103892 47 H 2.686100 4.466776 4.388923 9.434111 5.580491 48 H 3.436651 5.700039 5.408254 10.257275 6.537453 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042197 9.084498 9.045276 7.945163 6.735460 27 C 8.719934 9.630801 9.394169 8.181372 7.095182 28 C 10.100123 11.012924 10.754776 9.521500 8.457558 29 C 10.849756 11.861605 11.730234 10.552604 9.408157 30 C 10.321275 11.431536 11.461747 10.378822 9.147425 31 C 8.966267 10.098748 10.187339 9.154927 7.893494 32 H 7.840288 8.276739 8.007399 7.256837 6.763188 33 H 9.082918 10.036280 10.088844 9.190138 8.144396 34 H 5.130288 6.017335 5.859938 4.746424 3.564679 35 H 6.797620 8.066598 8.396717 7.543978 6.170922 36 H 2.929305 4.245969 5.259986 5.268297 4.272713 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285352 9.081953 8.713658 7.448277 6.462980 42 H 11.926873 12.928193 12.768833 11.570981 10.447664 43 H 11.040681 12.203095 12.317361 11.281474 10.017619 44 H 7.090742 8.244602 8.557825 7.787022 6.556639 45 H 5.413415 6.511697 6.812633 6.099627 4.913827 46 H 6.457849 7.445124 7.323687 6.167813 4.937679 47 H 6.776727 7.932038 8.084722 7.119859 5.808023 48 H 7.837837 8.941701 8.944281 7.835639 6.553122 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660993 5.655562 6.493315 7.263096 7.268260 33 H 3.139860 3.619037 4.026050 4.049329 3.616195 34 H 3.201536 3.615002 4.998084 5.879700 5.637723 35 H 2.758639 4.033985 4.985819 5.040572 4.088538 36 H 7.308532 8.324966 9.605881 10.026606 9.206688 37 H 8.337289 9.154998 10.520306 11.155509 10.503034 38 H 10.059578 10.651285 12.034959 12.853455 12.377001 39 H 8.172550 8.225637 9.514307 10.638474 10.605585 40 H 5.921338 6.165164 7.505922 8.506526 8.338108 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726115 3.969145 4.899070 4.952529 4.021212 45 H 3.460109 4.490121 5.708640 6.124915 5.416831 46 H 3.319200 3.651099 4.734076 5.440771 5.224091 47 H 4.011038 4.727884 5.640797 5.965557 5.414583 48 H 2.674015 3.196306 3.933210 4.245556 3.861641 31 32 33 34 35 31 C 0.000000 32 H 6.516410 0.000000 33 H 3.128581 4.158446 0.000000 34 H 4.437025 4.934842 4.911488 0.000000 35 H 2.822062 7.124884 4.814856 3.506072 0.000000 36 H 7.851680 8.718832 8.589424 5.264571 5.207350 37 H 9.126916 8.298018 9.263249 5.657335 6.806056 38 H 11.029187 9.025739 10.875284 7.038955 8.934044 39 H 9.456488 7.310667 9.459418 5.028726 8.083665 40 H 7.142034 6.411375 7.557677 2.781563 5.630646 41 H 3.363022 5.301014 4.159817 3.175948 4.518454 42 H 3.383933 8.049224 4.813673 6.931872 6.047474 43 H 2.131760 8.058618 4.140122 6.556103 4.556140 44 H 2.785533 5.155751 2.705628 3.635896 2.578563 45 H 4.092604 4.583710 3.796958 2.550772 3.021588 46 H 4.245163 7.382245 6.227237 2.679921 3.059485 47 H 4.435593 8.574527 6.848997 3.916094 2.519364 48 H 3.077749 7.890658 5.746815 3.777903 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318215 0.000000 38 H 4.710398 2.458443 0.000000 39 H 6.280023 4.949500 4.293819 0.000000 40 H 4.740668 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831831 10.124646 7.389849 5.487364 42 H 11.088052 12.237928 13.925117 11.616265 9.525944 43 H 9.708407 11.138165 13.116476 11.561502 9.251085 44 H 6.066350 7.098743 9.049571 8.302130 6.116779 45 H 4.852530 5.510564 7.327816 6.672153 4.604517 46 H 5.807937 6.890399 8.470676 6.393408 4.055685 47 H 5.354478 6.961453 8.862526 7.537788 5.147896 48 H 6.693418 8.112303 9.930218 8.103197 5.716270 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458660 5.951099 4.496241 0.000000 45 H 4.572986 7.182439 6.060075 1.771719 0.000000 46 H 3.492028 6.395895 6.057933 4.764048 4.401447 47 H 4.896172 6.880264 5.993622 4.925803 4.822362 48 H 3.557671 5.141863 4.557518 4.424709 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5212831932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000040 0.000005 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3128 1506. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000051 -0.000000710 -0.000000562 2 9 0.000000112 -0.000000071 -0.000000144 3 9 0.000000734 0.000000821 0.000000371 4 8 0.000000214 0.000000223 0.000000067 5 7 -0.000000447 -0.000000102 0.000000302 6 7 -0.000000532 0.000000491 0.000000763 7 7 -0.000000203 0.000000158 0.000000811 8 7 0.000000155 -0.000000086 -0.000000404 9 7 -0.000000370 -0.000000086 0.000000087 10 6 -0.000000380 0.000000500 0.000000502 11 6 -0.000000376 0.000000456 0.000000723 12 6 -0.000000179 -0.000000067 0.000000016 13 6 0.000000013 0.000000021 0.000000012 14 6 0.000000212 -0.000000131 -0.000000216 15 6 0.000000434 -0.000000007 -0.000000377 16 6 -0.000000162 -0.000000200 -0.000000464 17 6 -0.000000330 -0.000000595 -0.000000596 18 6 -0.000000301 -0.000000464 -0.000000065 19 6 -0.000000396 -0.000000231 -0.000000014 20 6 -0.000000190 -0.000000350 -0.000000242 21 6 -0.000000379 -0.000000543 -0.000000139 22 6 -0.000000342 -0.000000474 -0.000000226 23 6 -0.000000304 -0.000000217 -0.000000063 24 6 -0.000000093 -0.000000111 0.000000082 25 6 0.000000099 -0.000000216 -0.000000113 26 6 0.000000248 0.000000226 0.000000058 27 6 0.000000436 0.000000444 0.000000194 28 6 0.000000511 0.000000624 0.000000293 29 6 0.000000553 0.000000532 0.000000169 30 6 0.000000378 0.000000305 0.000000070 31 6 0.000000167 0.000000166 0.000000016 32 1 -0.000000632 0.000000444 0.000000863 33 1 -0.000000327 0.000000307 0.000000433 34 1 0.000000105 0.000000076 0.000000077 35 1 0.000000159 -0.000000229 -0.000000334 36 1 -0.000000291 -0.000000794 -0.000000644 37 1 -0.000000509 -0.000000665 -0.000000371 38 1 -0.000000586 -0.000000556 -0.000000249 39 1 0.000000009 0.000000087 0.000000065 40 1 0.000000109 -0.000000023 -0.000000145 41 1 0.000000441 0.000000525 0.000000264 42 1 0.000000639 0.000000654 0.000000248 43 1 0.000000340 0.000000233 0.000000005 44 1 -0.000000283 -0.000000115 0.000000076 45 1 -0.000000334 -0.000000164 0.000000081 46 1 0.000000611 0.000000047 -0.000000312 47 1 0.000000595 -0.000000192 -0.000000599 48 1 0.000000624 0.000000055 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000374 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 0.000000066 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= -6.37D-12 DEPred=-4.33D-11 R= 1.47D-01 Trust test= 1.47D-01 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-8.25107125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.58360 0.41640 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 -0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 0.00000 -0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 -0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 -0.00000 0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 -0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 -0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 -0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 -0.00000 0.00000 -0.00000 2.63112 R44 2.63154 0.00000 -0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 0.00000 2.61534 R46 2.04340 0.00000 -0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 -0.00000 0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 0.00000 -0.00000 1.90964 A4 2.10699 0.00000 -0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 0.00000 -0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 -0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 0.00000 -0.00000 0.00000 2.15072 A12 1.92950 0.00000 -0.00000 0.00000 0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 0.00000 0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85277 -0.00000 -0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 -0.00000 -0.00000 0.00000 0.00000 1.92415 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 -0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 -0.00000 0.00000 0.00000 1.91367 A25 1.91266 -0.00000 -0.00000 0.00000 -0.00000 1.91266 A26 1.92729 0.00000 -0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 0.00000 1.93363 A29 1.88257 0.00000 -0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 -0.00000 0.00000 -0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 0.00000 0.00000 1.90286 A32 1.88928 0.00000 0.00000 -0.00000 0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 -0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 -0.00000 0.00000 1.89728 A37 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 -0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 -0.00000 -0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 0.00000 -0.00000 0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 -0.00000 0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 -0.00000 0.00000 2.11136 A44 2.24314 -0.00000 -0.00000 0.00000 -0.00000 2.24314 A45 1.99026 -0.00000 0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 0.00000 -0.00000 0.00000 0.00000 2.20697 A48 2.11367 0.00000 -0.00000 0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A50 2.07584 -0.00000 0.00000 -0.00000 0.00000 2.07584 A51 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 0.00000 -0.00000 0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 -0.00000 0.00000 2.07811 A54 2.09074 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 0.000054 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.436426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972960 7.928168 6.664821 2 9 0 -2.016161 10.804525 2.820277 3 9 0 2.344721 9.414234 -0.075984 4 8 0 1.087815 8.427459 4.442844 5 7 0 1.127875 11.183898 5.098883 6 7 0 2.113230 10.903721 5.981254 7 7 0 2.743741 12.571433 4.596218 8 7 0 -0.486057 7.382804 6.488521 9 7 0 3.760062 4.253379 12.002160 10 6 0 3.054940 11.758979 5.639486 11 6 0 1.526741 12.177210 4.283548 12 6 0 -0.105711 10.428686 5.104398 13 6 0 -0.056831 9.192872 4.166626 14 6 0 -1.345895 8.330524 4.365778 15 6 0 -1.351034 7.105477 3.440783 16 6 0 -1.469459 7.876112 5.796964 17 6 0 -2.189807 7.236929 8.030558 18 6 0 -0.870088 7.019966 7.764917 19 6 0 2.981418 4.724954 11.288184 20 6 0 0.124259 6.439273 8.684707 21 6 0 -0.111585 6.383542 10.062082 22 6 0 0.818885 5.820951 10.917629 23 6 0 2.013452 5.308022 10.404200 24 6 0 2.264010 5.367356 9.031246 25 6 0 1.324895 5.929130 8.183002 26 6 0 0.055926 9.654897 2.717217 27 6 0 1.166435 9.314377 1.949496 28 6 0 1.262905 9.758385 0.642229 29 6 0 0.289378 10.541648 0.048765 30 6 0 -0.823598 10.889389 0.803625 31 6 0 -0.916905 10.443669 2.108423 32 1 0 3.998575 11.804237 6.164354 33 1 0 0.904350 12.576048 3.495506 34 1 0 0.953498 8.014713 5.316063 35 1 0 -2.208355 8.957937 4.130501 36 1 0 -2.739672 7.013014 8.931697 37 1 0 -1.023509 6.799293 10.475479 38 1 0 0.630545 5.783553 11.984228 39 1 0 3.191742 4.971209 8.635012 40 1 0 1.514468 5.971069 7.117711 41 1 0 1.950156 8.707146 2.381125 42 1 0 0.405457 10.868397 -0.977346 43 1 0 -1.620075 11.500008 0.395500 44 1 0 -0.926487 11.086844 4.818665 45 1 0 -0.258438 10.105040 6.133488 46 1 0 -0.459457 6.501165 3.614675 47 1 0 -2.233445 6.489531 3.626975 48 1 0 -1.363307 7.411836 2.393473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895857 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655788 4.232946 4.793052 0.000000 5 N 5.465235 3.901401 5.602827 2.833717 0.000000 6 N 5.932159 5.201296 6.241978 3.090316 1.352036 7 N 7.649817 5.378902 5.653017 4.465214 2.188366 8 N 2.552095 5.244560 7.431874 2.784452 4.357085 9 N 9.344776 12.672380 13.210570 9.039198 10.129942 10 C 7.215400 5.880049 6.218428 4.049761 2.082438 11 C 6.631149 4.071557 5.225768 3.778713 1.345561 12 C 4.112010 3.001380 5.819801 2.422203 1.446413 13 C 4.042803 2.872116 4.880184 1.404410 2.497362 14 C 2.845142 2.993076 5.875740 2.436859 3.846911 15 C 3.701605 3.809249 5.599698 2.949533 5.052505 16 C 1.736779 4.211312 7.169749 2.945721 4.263204 17 C 1.719412 6.317034 9.540369 5.003185 5.931299 18 C 2.541085 6.331337 8.806091 4.104947 5.332722 19 C 8.190890 11.560381 12.310119 8.009554 9.135701 20 C 3.986164 7.617634 9.514755 4.782753 6.031322 21 C 4.702628 8.695759 10.862730 6.098524 7.015199 22 C 6.074934 9.921724 11.666164 6.984916 7.919248 23 C 6.761096 10.196333 11.260772 6.791573 7.965963 24 C 6.291548 9.298322 9.966212 5.639246 7.112415 25 C 4.977206 7.980661 9.022020 4.504069 6.096163 26 C 5.266813 2.371879 3.619182 2.355671 3.026425 27 C 6.425765 3.620458 2.345400 2.647563 3.662682 28 C 7.587085 4.073153 1.343353 4.030718 4.681034 29 C 7.825939 3.614677 2.347564 4.941176 5.159385 30 C 6.909574 2.344417 3.603893 4.791504 4.726967 31 C 5.596059 1.358424 4.058273 3.678794 3.697555 32 H 7.992289 6.954087 6.883979 4.778991 3.124255 33 H 6.832341 3.481898 4.982698 4.259331 2.135149 34 H 4.152555 4.778166 5.741806 0.975147 3.181400 35 H 2.840392 2.272336 6.215563 3.353162 4.125905 36 H 2.455739 7.228311 10.618627 6.066310 6.858911 37 H 4.426718 8.696514 11.380521 6.595552 7.263677 38 H 6.773530 10.779295 12.710978 8.004487 8.764647 39 H 7.115392 9.744791 9.815262 5.826358 7.440515 40 H 4.916538 7.368553 8.018351 3.656610 5.603455 41 H 6.572209 4.508162 2.587091 2.252230 3.767845 42 H 8.857842 4.504470 2.586076 5.983498 6.127151 43 H 7.341166 2.553453 4.504704 5.757969 5.456460 44 H 4.192085 2.293610 6.120133 3.357229 2.075655 45 H 3.519904 3.815263 6.768397 2.735864 2.038677 46 H 4.202074 4.644707 5.474518 2.605863 5.162411 47 H 3.441666 4.395128 6.574603 3.930900 5.958361 48 H 4.593691 3.481194 4.884393 3.352523 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405732 6.397990 0.000000 9 N 9.120878 11.183510 7.630402 0.000000 10 C 1.317228 1.358431 5.693016 9.864829 0.000000 11 C 2.201806 1.316914 5.647973 11.285025 2.085396 12 C 2.432742 3.601248 3.367174 10.032833 3.470693 13 C 3.305910 4.409357 2.975194 10.018126 4.293873 14 C 4.603982 5.896061 2.478616 10.050286 5.722236 15 C 5.734263 6.926679 3.180221 10.370870 6.775100 16 C 4.694256 6.421750 1.299494 8.886875 5.964196 17 C 6.013413 8.036885 2.302590 7.750879 7.326222 18 C 5.212024 7.342969 1.381418 6.859046 6.510111 19 C 8.191118 10.315334 6.490324 1.156906 9.021679 20 C 5.585334 7.821816 2.466975 5.385415 6.794228 21 C 6.483438 8.736048 3.729489 4.826090 7.647323 22 C 7.202616 9.446392 4.874347 3.504855 8.253418 23 C 7.133320 9.328618 5.087712 2.591600 8.087153 24 C 6.322699 8.473390 4.253275 3.507912 7.278905 25 C 5.496883 7.681037 2.874714 4.829508 6.591637 26 C 4.055366 4.388755 4.436089 11.362534 4.686246 27 C 4.435934 4.483464 5.202351 11.549747 4.812335 28 C 5.526303 5.073474 6.548388 12.868135 5.673301 29 C 6.217070 5.551869 7.214573 13.945308 6.355029 30 C 5.952563 5.471649 6.687908 13.800498 6.259776 31 C 4.938844 4.910889 5.360951 12.572977 5.474852 32 H 2.097375 2.149941 6.306036 9.547373 1.080732 33 H 3.230636 2.143583 6.153142 12.238671 3.144724 34 H 3.183366 4.948418 1.961196 8.168741 4.305832 35 H 5.087971 6.147966 3.317772 10.941566 6.150214 36 H 6.884284 8.930857 3.344343 7.699991 8.181709 37 H 6.847154 9.059552 4.065116 5.629830 8.038598 38 H 8.028086 10.252980 5.831569 3.483623 9.046500 39 H 6.587892 8.618350 4.893814 3.489406 7.420628 40 H 5.097166 7.171739 2.528038 5.643668 6.169125 41 H 4.220481 4.524282 4.955776 10.755282 4.599038 42 H 7.165183 6.279532 8.287540 14.949227 7.182991 43 H 6.744906 6.151168 7.440582 14.702858 7.030093 44 H 3.259605 3.965357 4.086846 10.966430 4.120348 45 H 2.507164 4.178440 2.754711 9.210406 3.736043 46 H 5.621558 6.933402 3.006159 9.654366 6.640441 47 H 6.627313 7.918418 3.469834 10.538796 7.732031 48 H 6.095222 6.952796 4.188058 11.338061 6.996796 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380480 1.552109 0.000000 14 C 4.801645 2.546743 1.563646 0.000000 15 C 5.891886 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975750 2.527325 1.506669 2.481832 17 C 7.229052 4.805537 4.827553 3.916472 4.667639 18 C 6.667975 4.391128 4.281425 3.673976 4.351638 19 C 10.330398 8.961146 8.939230 8.924432 9.274628 20 C 7.366212 5.365344 5.294162 4.938758 5.488083 21 C 8.345188 6.398582 6.530829 6.145091 6.774881 22 C 9.214886 7.475277 7.596892 7.342410 7.890614 23 C 9.213307 7.668113 7.634492 7.542101 7.939760 24 C 8.334166 6.830284 6.609493 6.601392 6.880616 25 C 7.367835 5.636528 5.356534 5.241280 5.570730 26 C 3.313420 2.514658 1.525440 2.537089 3.000438 27 C 3.711258 3.579587 2.535116 3.621903 3.666173 28 C 4.379443 4.715226 3.805638 4.765442 4.658595 29 C 4.705265 5.072305 4.346934 5.118572 5.099413 30 C 4.392316 4.384547 3.843940 4.416957 4.642282 31 C 3.702396 3.103889 2.557425 3.121709 3.620384 32 H 3.128339 4.456547 5.220773 6.623060 7.623287 33 H 1.080487 2.867040 3.580524 4.883180 5.917508 34 H 4.326786 2.644615 1.931328 2.507985 3.107130 35 H 4.933364 2.744574 2.164613 1.092171 2.154604 36 H 8.153312 5.766523 5.886876 4.952380 5.664539 37 H 8.588701 6.547012 6.816547 6.306905 7.048969 38 H 10.049005 8.333750 8.556333 8.272494 8.869306 39 H 8.581021 7.288517 6.952851 7.078242 7.223014 40 H 6.822670 5.152548 4.643048 4.617558 4.797685 41 H 3.979930 3.821846 2.729825 3.865830 3.819172 42 H 5.535998 6.119007 5.429691 6.169035 6.063389 43 H 5.047570 5.061101 4.689136 5.087622 5.353319 44 H 2.737440 1.090178 2.183710 2.824590 4.234393 45 H 3.301973 1.089541 2.177439 2.730617 4.176339 46 H 6.050609 4.215428 2.777057 2.167137 1.091028 47 H 6.849802 4.714549 3.512396 2.173208 1.092111 48 H 5.885027 4.246415 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718349 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540147 4.932866 3.762616 2.453798 2.418188 25 C 4.158405 3.753227 2.486497 3.719713 1.397670 26 C 3.869847 6.254717 5.768850 10.311367 6.779073 27 C 4.880528 7.249791 6.575018 10.562578 7.396987 28 C 6.130257 8.536180 7.923464 11.900632 8.774649 29 C 6.575741 8.987578 8.560701 12.938529 9.562229 30 C 5.867742 8.211915 7.964557 12.743797 9.100187 31 C 4.528024 6.853842 6.612100 11.496462 7.769602 32 H 6.742740 7.914487 7.011058 8.797982 7.081338 33 H 5.746396 7.658113 7.228177 11.255208 8.074426 34 H 2.474105 4.225376 3.211210 7.113452 3.810172 35 H 2.119766 4.262940 4.330781 9.802260 5.703117 36 H 3.490692 1.079139 2.203808 6.596902 2.931259 37 H 4.821506 2.743978 2.723854 4.582882 2.157278 38 H 6.860835 5.069338 4.645773 2.670527 3.401931 39 H 6.182214 5.870257 4.631731 2.672863 3.401049 40 H 3.778542 4.019620 2.684244 4.593211 2.146479 41 H 4.904318 7.156600 6.307580 9.811067 6.943507 42 H 7.639394 10.053123 9.636627 13.957818 10.632566 43 H 6.506236 8.763135 8.656879 13.628119 9.867354 44 H 3.400101 5.170501 5.022258 9.879273 6.135981 45 H 2.558895 3.943999 3.543072 8.124831 4.482524 46 H 2.770013 4.799530 4.202652 8.595190 5.103899 47 H 2.686100 4.466772 4.388925 9.434121 5.580497 48 H 3.436651 5.700037 5.408256 10.257283 6.537458 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042192 9.084492 9.045271 7.945162 6.735460 27 C 8.719930 9.630796 9.394165 8.181371 7.095182 28 C 10.100119 11.012919 10.754772 9.521499 8.457558 29 C 10.849752 11.861600 11.730230 10.552603 9.408157 30 C 10.321271 11.431531 11.461743 10.378820 9.147425 31 C 8.966263 10.098743 10.187335 9.154925 7.893494 32 H 7.840258 8.276701 8.007361 7.256806 6.763165 33 H 9.082905 10.036262 10.088824 9.190121 8.144384 34 H 5.130284 6.017330 5.859934 4.746423 3.564679 35 H 6.797617 8.066596 8.396716 7.543979 6.170923 36 H 2.929308 4.245971 5.259986 5.268295 4.272711 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285349 9.081949 8.713655 7.448275 6.462979 42 H 11.926869 12.928189 12.768829 11.570980 10.447665 43 H 11.040677 12.203090 12.317357 11.281473 10.017620 44 H 7.090736 8.244593 8.557817 7.787018 6.556638 45 H 5.413406 6.511686 6.812625 6.099623 4.913825 46 H 6.457856 7.445132 7.323696 6.167823 4.937687 47 H 6.776734 7.932046 8.084731 7.119868 5.808030 48 H 7.837841 8.941707 8.944288 7.835646 6.553128 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660997 5.655568 6.493324 7.263105 7.268267 33 H 3.139853 3.619024 4.026037 4.049321 3.616192 34 H 3.201536 3.615002 4.998084 5.879701 5.637723 35 H 2.758640 4.033985 4.985820 5.040573 4.088540 36 H 7.308534 8.324967 9.605881 10.026609 9.206692 37 H 8.337283 9.154993 10.520300 11.155503 10.503028 38 H 10.059571 10.651279 12.034953 12.853448 12.376993 39 H 8.172549 8.225637 9.514307 10.638474 10.605585 40 H 5.921341 6.165167 7.505925 8.506529 8.338111 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164415 1.083419 44 H 2.726113 3.969143 4.899067 4.952526 4.021209 45 H 3.460110 4.490123 5.708640 6.124915 5.416830 46 H 3.319198 3.651096 4.734073 5.440769 5.224089 47 H 4.011038 4.727883 5.640796 5.965558 5.414585 48 H 2.674015 3.196306 3.933210 4.245556 3.861641 31 32 33 34 35 31 C 0.000000 32 H 6.516415 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934834 4.911478 0.000000 35 H 2.822064 7.124883 4.814860 3.506072 0.000000 36 H 7.851684 8.718829 8.589436 5.264572 5.207351 37 H 9.126909 8.297988 9.263237 5.657330 6.806052 38 H 11.029180 9.025697 10.875263 7.038949 8.934041 39 H 9.456488 7.310637 9.459400 5.028725 8.083666 40 H 7.142037 6.411360 7.557669 2.781565 5.630649 41 H 3.363022 5.301020 4.159803 3.175949 4.518453 42 H 3.383933 8.049234 4.813665 6.931872 6.047476 43 H 2.131760 8.058626 4.140123 6.556103 4.556142 44 H 2.785531 5.155751 2.705632 3.635895 2.578565 45 H 4.092603 4.583708 3.796960 2.550772 3.021585 46 H 4.245161 7.382242 6.227228 2.679924 3.059485 47 H 4.435594 8.574525 6.848995 3.916096 2.519365 48 H 3.077749 7.890660 5.746810 3.777907 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318222 0.000000 38 H 4.710402 2.458444 0.000000 39 H 6.280021 4.949500 4.293819 0.000000 40 H 4.740664 4.289742 4.949693 2.472887 0.000000 41 H 8.232530 8.831826 10.124641 7.389848 5.487366 42 H 11.088054 12.237922 13.925110 11.616266 9.525947 43 H 9.708412 11.138159 13.116469 11.561502 9.251088 44 H 6.066363 7.098736 9.049560 8.302126 6.116782 45 H 4.852538 5.510552 7.327803 6.672150 4.604520 46 H 5.807934 6.890404 8.470684 6.393419 4.055693 47 H 5.354472 6.961458 8.862534 7.537797 5.147901 48 H 6.693415 8.112305 9.930223 8.103205 5.716277 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458659 5.951095 4.496238 0.000000 45 H 4.572988 7.182439 6.060073 1.771719 0.000000 46 H 3.492024 6.395893 6.057932 4.764049 4.401448 47 H 4.896170 6.880265 5.993624 4.925805 4.822362 48 H 3.557670 5.141863 4.557518 4.424709 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308878 0.0724180 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5216378581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000018 -0.000003 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 2964 2787. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000150 -0.000000482 -0.000000527 2 9 0.000000074 -0.000000087 -0.000000143 3 9 0.000000740 0.000000835 0.000000378 4 8 0.000000252 0.000000252 0.000000124 5 7 -0.000000396 0.000000217 0.000000339 6 7 -0.000000330 0.000000217 0.000000467 7 7 -0.000000440 0.000000470 0.000000861 8 7 -0.000000040 -0.000000318 -0.000000233 9 7 -0.000000425 -0.000000200 0.000000066 10 6 -0.000000365 0.000000358 0.000000749 11 6 -0.000000488 0.000000243 0.000000555 12 6 -0.000000182 -0.000000083 -0.000000006 13 6 0.000000052 0.000000069 0.000000032 14 6 0.000000192 -0.000000138 -0.000000289 15 6 0.000000451 -0.000000033 -0.000000379 16 6 0.000000022 -0.000000405 -0.000000271 17 6 -0.000000135 -0.000000549 -0.000000543 18 6 -0.000000068 -0.000000418 -0.000000376 19 6 -0.000000235 -0.000000203 0.000000111 20 6 -0.000000182 -0.000000310 -0.000000278 21 6 -0.000000401 -0.000000527 -0.000000333 22 6 -0.000000544 -0.000000457 -0.000000181 23 6 -0.000000294 -0.000000270 -0.000000071 24 6 -0.000000116 -0.000000040 -0.000000136 25 6 -0.000000020 -0.000000082 -0.000000108 26 6 0.000000239 0.000000241 0.000000064 27 6 0.000000452 0.000000468 0.000000210 28 6 0.000000510 0.000000626 0.000000317 29 6 0.000000524 0.000000520 0.000000160 30 6 0.000000372 0.000000271 0.000000066 31 6 0.000000231 0.000000152 -0.000000004 32 1 -0.000000568 0.000000465 0.000000874 33 1 -0.000000283 0.000000317 0.000000526 34 1 0.000000110 0.000000080 0.000000043 35 1 0.000000114 -0.000000234 -0.000000335 36 1 -0.000000323 -0.000000755 -0.000000598 37 1 -0.000000514 -0.000000712 -0.000000355 38 1 -0.000000617 -0.000000631 -0.000000197 39 1 0.000000059 0.000000091 0.000000074 40 1 0.000000137 0.000000017 -0.000000029 41 1 0.000000445 0.000000562 0.000000274 42 1 0.000000633 0.000000642 0.000000250 43 1 0.000000323 0.000000209 -0.000000002 44 1 -0.000000291 -0.000000130 0.000000084 45 1 -0.000000327 -0.000000180 0.000000061 46 1 0.000000581 0.000000071 -0.000000314 47 1 0.000000593 -0.000000189 -0.000000600 48 1 0.000000629 0.000000040 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000874 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000065 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= -9.09D-12 DEPred=-1.44D-11 R= 6.33D-01 Trust test= 6.33D-01 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-8.40117919D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132165D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 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 0.000227 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.769953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972933 7.928246 6.664852 2 9 0 -2.016159 10.804506 2.820268 3 9 0 2.344737 9.414228 -0.075978 4 8 0 1.087832 8.427473 4.442855 5 7 0 1.127863 11.183935 5.098858 6 7 0 2.113248 10.903770 5.981199 7 7 0 2.743679 12.571519 4.596171 8 7 0 -0.486050 7.382799 6.488531 9 7 0 3.760015 4.253259 12.002148 10 6 0 3.054927 11.759058 5.639419 11 6 0 1.526682 12.177269 4.283526 12 6 0 -0.105707 10.428695 5.104396 13 6 0 -0.056819 9.192877 4.166631 14 6 0 -1.345878 8.330523 4.365787 15 6 0 -1.351004 7.105464 3.440808 16 6 0 -1.469444 7.876129 5.796978 17 6 0 -2.189788 7.236998 8.030588 18 6 0 -0.870078 7.019988 7.764934 19 6 0 2.981383 4.724862 11.288177 20 6 0 0.124259 6.439270 8.684719 21 6 0 -0.111592 6.383514 10.062092 22 6 0 0.818866 5.820895 10.917633 23 6 0 2.013430 5.307962 10.404200 24 6 0 2.263996 5.367321 9.031248 25 6 0 1.324892 5.929122 8.183010 26 6 0 0.055938 9.654894 2.717220 27 6 0 1.166450 9.314377 1.949502 28 6 0 1.262918 9.758375 0.642232 29 6 0 0.289384 10.541623 0.048760 30 6 0 -0.823596 10.889361 0.803616 31 6 0 -0.916900 10.443653 2.108417 32 1 0 3.998575 11.804333 6.164262 33 1 0 0.904260 12.576102 3.495507 34 1 0 0.953513 8.014720 5.316069 35 1 0 -2.208340 8.957927 4.130499 36 1 0 -2.739651 7.013112 8.931735 37 1 0 -1.023515 6.799265 10.475493 38 1 0 0.630519 5.783476 11.984230 39 1 0 3.191725 4.971170 8.635011 40 1 0 1.514470 5.971079 7.117722 41 1 0 1.950176 8.707156 2.381137 42 1 0 0.405460 10.868364 -0.977354 43 1 0 -1.620078 11.499969 0.395485 44 1 0 -0.926501 11.086835 4.818675 45 1 0 -0.258410 10.105051 6.133490 46 1 0 -0.459425 6.501158 3.614713 47 1 0 -2.233413 6.489516 3.627001 48 1 0 -1.363271 7.411811 2.393494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895826 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655783 4.232946 4.793051 0.000000 5 N 5.465197 3.901386 5.602818 2.833730 0.000000 6 N 5.932147 5.201282 6.241931 3.090312 1.352036 7 N 7.649777 5.378869 5.653018 4.465249 2.188366 8 N 2.552095 5.244565 7.431879 2.784464 4.357125 9 N 9.344776 12.672408 13.210591 9.039222 10.130049 10 C 7.215382 5.880025 6.218388 4.049776 2.082438 11 C 6.631097 4.071526 5.225790 3.778749 1.345561 12 C 4.111965 3.001384 5.819802 2.422202 1.446413 13 C 4.042787 2.872117 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875741 2.436860 3.846914 15 C 3.701633 3.809253 5.599703 2.949530 5.052508 16 C 1.736778 4.211305 7.169752 2.945725 4.263209 17 C 1.719411 6.317016 9.540370 5.003184 5.931287 18 C 2.541085 6.331335 8.806096 4.104953 5.332747 19 C 8.190890 11.560405 12.310137 8.009575 9.135799 20 C 3.986165 7.617641 9.514763 4.782765 6.031374 21 C 4.702627 8.695778 10.862745 6.098542 7.015268 22 C 6.074933 9.921747 11.666182 6.984937 7.919332 23 C 6.761097 10.196353 11.260786 6.791592 7.966050 24 C 6.291549 9.298332 9.966220 5.639260 7.112489 25 C 4.977208 7.980664 9.022025 4.504078 6.096219 26 C 5.266799 2.371879 3.619182 2.355671 3.026415 27 C 6.425759 3.620458 2.345400 2.647562 3.662673 28 C 7.587078 4.073153 1.343353 4.030718 4.681023 29 C 7.825927 3.614677 2.347564 4.941176 5.159370 30 C 6.909554 2.344417 3.603893 4.791504 4.726951 31 C 5.596038 1.358424 4.058273 3.678795 3.697540 32 H 7.992282 6.954062 6.883921 4.779001 3.124255 33 H 6.832272 3.481860 4.982764 4.259377 2.135149 34 H 4.152549 4.778167 5.741803 0.975147 3.181431 35 H 2.840386 2.272332 6.215559 3.353163 4.125904 36 H 2.455738 7.228287 10.618627 6.066308 6.858890 37 H 4.426716 8.696538 11.380540 6.595573 7.263744 38 H 6.773528 10.779324 12.710999 8.004511 8.764739 39 H 7.115394 9.744798 9.815267 5.826368 7.440588 40 H 4.916541 7.368546 8.018349 3.656611 5.603494 41 H 6.572208 4.508162 2.587091 2.252230 3.767842 42 H 8.857830 4.504469 2.586076 5.983498 6.127136 43 H 7.341143 2.553453 4.504704 5.757969 5.456443 44 H 4.192009 2.293620 6.120150 3.357229 2.075655 45 H 3.519867 3.815280 6.768390 2.735852 2.038678 46 H 4.202101 4.644714 5.474532 2.605862 5.162419 47 H 3.441710 4.395128 6.574606 3.930899 5.958364 48 H 4.593715 3.481204 4.884392 3.352515 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405789 6.398046 0.000000 9 N 9.121018 11.183688 7.630403 0.000000 10 C 1.317228 1.358431 5.693079 9.865013 0.000000 11 C 2.201806 1.316914 5.648015 11.285159 2.085397 12 C 2.432743 3.601248 3.367191 10.032885 3.470694 13 C 3.305904 4.409367 2.975204 10.018151 4.293873 14 C 4.603988 5.896067 2.478614 10.050285 5.722244 15 C 5.734262 6.926691 3.180201 10.370831 6.775105 16 C 4.694276 6.421762 1.299494 8.886876 5.964218 17 C 6.013429 8.036880 2.302590 7.750879 7.326237 18 C 5.212074 7.343011 1.381418 6.859047 6.510166 19 C 8.191250 10.315496 6.490325 1.156906 9.021850 20 C 5.585416 7.821897 2.466975 5.385415 6.794322 21 C 6.483542 8.736147 3.729494 4.826090 7.647441 22 C 7.202738 9.446518 4.874351 3.504855 8.253562 23 C 7.133441 9.328758 5.087712 2.591600 8.087305 24 C 6.322800 8.473516 4.253271 3.507912 7.279037 25 C 5.496963 7.681134 2.874708 4.829508 6.591740 26 C 4.055339 4.388749 4.436097 11.362558 4.686224 27 C 4.435896 4.483468 5.202358 11.549770 4.812307 28 C 5.526261 5.073467 6.548394 12.868157 5.673262 29 C 6.217030 5.551846 7.214577 13.945332 6.354986 30 C 5.952531 5.471616 6.687913 13.800524 6.259737 31 C 4.938820 4.910863 5.360956 12.573003 5.474822 32 H 2.097375 2.149941 6.306106 9.547593 1.080732 33 H 3.230636 2.143583 6.153174 12.238790 3.144724 34 H 3.183394 4.948471 1.961206 8.168762 4.305876 35 H 5.087978 6.147959 3.317774 10.941573 6.150216 36 H 6.884295 8.930840 3.344343 7.699992 8.181716 37 H 6.847257 9.059641 4.065126 5.629829 8.038710 38 H 8.028217 10.253116 5.831575 3.483623 9.046654 39 H 6.587987 8.618484 4.893808 3.489406 7.420762 40 H 5.097221 7.171818 2.528026 5.643668 6.169204 41 H 4.220444 4.524303 4.955785 10.755304 4.599019 42 H 7.165141 6.279505 8.287544 14.949251 7.182945 43 H 6.744877 6.151127 7.440586 14.702885 7.030053 44 H 3.259609 3.965352 4.086845 10.966471 4.120349 45 H 2.507171 4.178439 2.754729 9.210448 3.736047 46 H 5.621557 6.933428 3.006132 9.654315 6.640453 47 H 6.627318 7.918428 3.469811 10.538743 7.732040 48 H 6.095210 6.952799 4.188041 11.338022 6.996789 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380493 1.552108 0.000000 14 C 4.801648 2.546742 1.563647 0.000000 15 C 5.891897 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975742 2.527324 1.506669 2.481832 17 C 7.229031 4.805510 4.827544 3.916471 4.667648 18 C 6.667999 4.391129 4.281428 3.673975 4.351628 19 C 10.330520 8.961193 8.939253 8.924430 9.274592 20 C 7.366269 5.365362 5.294172 4.938756 5.488062 21 C 8.345259 6.398615 6.530848 6.145095 6.774862 22 C 9.214980 7.475318 7.596915 7.342413 7.890588 23 C 9.213412 7.668153 7.634511 7.542099 7.939727 24 C 8.334260 6.830313 6.609505 6.601385 6.880581 25 C 7.367906 5.636545 5.356540 5.241272 5.570699 26 C 3.313424 2.514659 1.525440 2.537089 3.000442 27 C 3.711278 3.579587 2.535115 3.621904 3.666178 28 C 4.379457 4.715228 3.805638 4.765442 4.658599 29 C 4.705262 5.072308 4.346934 5.118571 5.099417 30 C 4.392299 4.384551 3.843941 4.416955 4.642286 31 C 3.702380 3.103892 2.557425 3.121707 3.620388 32 H 3.128339 4.456548 5.220771 6.623069 7.623291 33 H 1.080487 2.867039 3.580544 4.883181 5.917524 34 H 4.326833 2.644623 1.931329 2.507980 3.107113 35 H 4.933353 2.744577 2.164614 1.092171 2.154603 36 H 8.153279 5.766489 5.886865 4.952379 5.664552 37 H 8.588765 6.547047 6.816570 6.306915 7.048958 38 H 10.049106 8.333798 8.556360 8.272500 8.869281 39 H 8.581121 7.288544 6.952860 7.078232 7.222974 40 H 6.822727 5.152552 4.643045 4.617544 4.797653 41 H 3.979964 3.821844 2.729824 3.865832 3.819176 42 H 5.535994 6.119010 5.429691 6.169034 6.063393 43 H 5.047543 5.061106 4.689136 5.087620 5.353323 44 H 2.737432 1.090178 2.183709 2.824578 4.234387 45 H 3.301970 1.089541 2.177438 2.730625 4.176341 46 H 6.050634 4.215427 2.777059 2.167138 1.091028 47 H 6.849808 4.714548 3.512396 2.173207 1.092111 48 H 5.885035 4.246416 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432364 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718353 3.028917 2.501466 3.717648 1.398531 22 C 5.973396 4.403677 3.772249 2.452564 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540144 4.932869 3.762616 2.453798 2.418188 25 C 4.158402 3.753231 2.486497 3.719713 1.397670 26 C 3.869846 6.254709 5.768853 10.311389 6.779082 27 C 4.880529 7.249789 6.575023 10.562598 7.396996 28 C 6.130258 8.536177 7.923467 11.900652 8.774657 29 C 6.575739 8.987570 8.560702 12.938550 9.562236 30 C 5.867738 8.211904 7.964557 12.743819 9.100194 31 C 4.528019 6.853830 6.612099 11.496485 7.769610 32 H 6.742768 7.914516 7.011127 8.798186 7.081450 33 H 5.746389 7.658076 7.228187 11.255315 8.074468 34 H 2.474106 4.225376 3.211217 7.113472 3.810184 35 H 2.119766 4.262938 4.330782 9.802266 5.703120 36 H 3.490691 1.079139 2.203809 6.596903 2.931261 37 H 4.821514 2.743969 2.723856 4.582882 2.157279 38 H 6.860840 5.069333 4.645773 2.670527 3.401931 39 H 6.182210 5.870262 4.631731 2.672864 3.401049 40 H 3.778535 4.019627 2.684244 4.593211 2.146479 41 H 4.904322 7.156602 6.307586 9.811086 6.943517 42 H 7.639392 10.053116 9.636628 13.957838 10.632573 43 H 6.506230 8.763121 8.656877 13.628142 9.867360 44 H 3.400073 5.170448 5.022238 9.879308 6.135981 45 H 2.558894 3.943974 3.543073 8.124868 4.482539 46 H 2.770012 4.799538 4.202637 8.595141 5.103869 47 H 2.686102 4.466790 4.388915 9.434072 5.580471 48 H 3.436651 5.700046 5.408247 10.257246 6.537438 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042210 9.084514 9.045290 7.945172 6.735465 27 C 8.719946 9.630815 9.394182 8.181381 7.095188 28 C 10.100135 11.012938 10.754788 9.521508 8.457562 29 C 10.849768 11.861620 11.730247 10.552611 9.408160 30 C 10.321288 11.431552 11.461761 10.378829 9.147428 31 C 8.966280 10.098765 10.187353 9.154935 7.893497 32 H 7.840397 8.276872 8.007541 7.256962 6.763286 33 H 9.082958 10.036337 10.088913 9.190204 8.144444 34 H 5.130303 6.017351 5.859952 4.746435 3.564687 35 H 6.797628 8.066606 8.396721 7.543977 6.170919 36 H 2.929299 4.245965 5.259988 5.268302 4.272719 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285364 9.081967 8.713671 7.448286 6.462986 42 H 11.926885 12.928208 12.768846 11.570988 10.447667 43 H 11.040694 12.203111 12.317374 11.281481 10.017621 44 H 7.090749 8.244618 8.557843 7.787034 6.556641 45 H 5.413437 6.511723 6.812656 6.099641 4.913834 46 H 6.457827 7.445095 7.323652 6.167777 4.937647 47 H 6.776707 7.932010 8.084688 7.119825 5.807995 48 H 7.837824 8.941682 8.944256 7.835610 6.553098 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660970 5.655530 6.493272 7.263051 7.268221 33 H 3.139879 3.619079 4.026090 4.049352 3.616194 34 H 3.201536 3.615000 4.998082 5.879699 5.637723 35 H 2.758636 4.033982 4.985815 5.040567 4.088533 36 H 7.308524 8.324963 9.605877 10.026599 9.206676 37 H 8.337305 9.155013 10.520320 11.155524 10.503050 38 H 10.059597 10.651302 12.034976 12.853473 12.377020 39 H 8.172557 8.225644 9.514313 10.638479 10.605590 40 H 5.921337 6.165165 7.505921 8.506523 8.338104 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726125 3.969156 4.899085 4.952547 4.021229 45 H 3.460110 4.490117 5.708637 6.124918 5.416838 46 H 3.319208 3.651109 4.734086 5.440781 5.224099 47 H 4.011040 4.727886 5.640799 5.965558 5.414584 48 H 2.674018 3.196306 3.933211 4.245559 3.861647 31 32 33 34 35 31 C 0.000000 32 H 6.516381 0.000000 33 H 3.128575 4.158446 0.000000 34 H 4.437025 4.934876 4.911526 0.000000 35 H 2.822058 7.124887 4.814840 3.506071 0.000000 36 H 7.851668 8.718853 8.589384 5.264571 5.207347 37 H 9.126932 8.298121 9.263281 5.657351 6.806070 38 H 11.029207 9.025882 10.875344 7.038972 8.934055 39 H 9.456494 7.310794 9.459492 5.028734 8.083660 40 H 7.142031 6.411452 7.557720 2.781563 5.630637 41 H 3.363022 5.300988 4.159869 3.175946 4.518452 42 H 3.383933 8.049173 4.813695 6.931870 6.047469 43 H 2.131760 8.058578 4.140106 6.556103 4.556134 44 H 2.785546 5.155753 2.705619 3.635897 2.578556 45 H 4.092612 4.583713 3.796953 2.550768 3.021605 46 H 4.245170 7.382251 6.227262 2.679903 3.059485 47 H 4.435594 8.574535 6.849001 3.916082 2.519363 48 H 3.077756 7.890648 5.746828 3.777887 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318198 0.000000 38 H 4.710390 2.458442 0.000000 39 H 6.280031 4.949500 4.293819 0.000000 40 H 4.740677 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831845 10.124662 7.389856 5.487367 42 H 11.088044 12.237943 13.925135 11.616270 9.525941 43 H 9.708393 11.138181 13.116496 11.561507 9.251080 44 H 6.066300 7.098751 9.049591 8.302142 6.116774 45 H 4.852506 5.510590 7.327848 6.672164 4.604513 46 H 5.807947 6.890383 8.470647 6.393368 4.055653 47 H 5.354497 6.961440 8.862498 7.537750 5.147867 48 H 6.693428 8.112297 9.930201 8.103163 5.716243 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458669 5.951117 4.496258 0.000000 45 H 4.572977 7.182442 6.060086 1.771719 0.000000 46 H 3.492036 6.395904 6.057941 4.764044 4.401442 47 H 4.896174 6.880265 5.993623 4.925794 4.822367 48 H 3.557668 5.141866 4.557524 4.424712 4.739392 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308885 0.0724173 0.0653930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5200898617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000074 0.000013 -0.000007 Rot= 1.000000 -0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1366 735. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000151 -0.000000757 -0.000000626 2 9 0.000000077 -0.000000058 -0.000000056 3 9 0.000000698 0.000000841 0.000000403 4 8 0.000000140 0.000000025 0.000000246 5 7 -0.000000331 -0.000000045 0.000000323 6 7 -0.000000527 0.000000310 0.000000758 7 7 -0.000000333 0.000000199 0.000000727 8 7 -0.000000044 -0.000000072 -0.000000370 9 7 -0.000000369 -0.000000013 0.000000051 10 6 -0.000000491 0.000000505 0.000000519 11 6 -0.000000414 0.000000493 0.000000678 12 6 -0.000000139 -0.000000110 0.000000105 13 6 -0.000000075 0.000000119 -0.000000006 14 6 0.000000277 0.000000118 -0.000000246 15 6 0.000000447 -0.000000078 -0.000000380 16 6 0.000000294 -0.000000359 -0.000000344 17 6 -0.000000282 -0.000000663 -0.000000454 18 6 -0.000000150 -0.000000414 -0.000000290 19 6 -0.000000312 -0.000000415 0.000000129 20 6 -0.000000204 -0.000000398 -0.000000226 21 6 -0.000000385 -0.000000587 -0.000000237 22 6 -0.000000455 -0.000000416 -0.000000221 23 6 -0.000000262 -0.000000185 -0.000000090 24 6 -0.000000114 -0.000000099 -0.000000004 25 6 -0.000000084 -0.000000109 -0.000000114 26 6 0.000000237 0.000000219 0.000000038 27 6 0.000000410 0.000000429 0.000000217 28 6 0.000000503 0.000000640 0.000000209 29 6 0.000000593 0.000000523 0.000000205 30 6 0.000000375 0.000000271 0.000000100 31 6 0.000000248 0.000000161 -0.000000039 32 1 -0.000000610 0.000000436 0.000000887 33 1 -0.000000268 0.000000287 0.000000431 34 1 0.000000118 0.000000199 -0.000000016 35 1 0.000000156 -0.000000176 -0.000000370 36 1 -0.000000292 -0.000000777 -0.000000618 37 1 -0.000000491 -0.000000657 -0.000000385 38 1 -0.000000563 -0.000000583 -0.000000219 39 1 0.000000048 0.000000100 0.000000089 40 1 0.000000113 -0.000000001 -0.000000106 41 1 0.000000432 0.000000543 0.000000251 42 1 0.000000638 0.000000654 0.000000252 43 1 0.000000343 0.000000235 0.000000009 44 1 -0.000000242 -0.000000055 -0.000000043 45 1 -0.000000369 -0.000000226 0.000000101 46 1 0.000000601 0.000000070 -0.000000313 47 1 0.000000578 -0.000000188 -0.000000585 48 1 0.000000631 0.000000064 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000887 RMS 0.000000374 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 0.000000066 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= 5.00D-12 DEPred=-3.77D-11 R=-1.33D-01 Trust test=-1.33D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-9.42389847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48266 0.51734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 0.00000 -0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 0.00000 1.84276 R7 2.55498 0.00000 -0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 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D97 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D98 -3.13546 -0.00000 -0.00000 0.00000 -0.00000 -3.13546 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00360 0.00000 -0.00000 0.00000 -0.00000 0.00360 D101 -3.12467 0.00000 0.00000 -0.00000 0.00000 -3.12467 D102 0.01280 0.00000 0.00000 -0.00000 0.00000 0.01280 D103 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 -0.00000 0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 -0.00000 0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 -0.00000 0.00000 -0.00000 -3.13786 D108 0.00031 -0.00000 -0.00000 0.00000 -0.00000 0.00031 D109 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 0.00000 -0.00000 0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D115 -0.00027 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 -0.00000 0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 -0.00000 0.00000 3.14105 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 0.000025 0.000004 NO Predicted change in Energy=-3.103706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972948 7.928204 6.664836 2 9 0 -2.016159 10.804516 2.820273 3 9 0 2.344728 9.414229 -0.075982 4 8 0 1.087823 8.427465 4.442849 5 7 0 1.127870 11.183916 5.098871 6 7 0 2.113239 10.903744 5.981228 7 7 0 2.743714 12.571471 4.596195 8 7 0 -0.486054 7.382802 6.488526 9 7 0 3.760040 4.253323 12.002154 10 6 0 3.054936 11.759014 5.639453 11 6 0 1.526714 12.177238 4.283538 12 6 0 -0.105708 10.428691 5.104397 13 6 0 -0.056825 9.192874 4.166629 14 6 0 -1.345887 8.330525 4.365782 15 6 0 -1.351022 7.105472 3.440795 16 6 0 -1.469452 7.876121 5.796971 17 6 0 -2.189798 7.236962 8.030572 18 6 0 -0.870084 7.019977 7.764925 19 6 0 2.981402 4.724911 11.288181 20 6 0 0.124258 6.439272 8.684713 21 6 0 -0.111592 6.383523 10.062086 22 6 0 0.818873 5.820919 10.917630 23 6 0 2.013442 5.307994 10.404200 24 6 0 2.264006 5.367346 9.031248 25 6 0 1.324897 5.929133 8.183007 26 6 0 0.055932 9.654895 2.717218 27 6 0 1.166441 9.314376 1.949498 28 6 0 1.262910 9.758379 0.642230 29 6 0 0.289380 10.541634 0.048762 30 6 0 -0.823598 10.889375 0.803621 31 6 0 -0.916903 10.443661 2.108420 32 1 0 3.998578 11.804279 6.164309 33 1 0 0.904309 12.576075 3.495508 34 1 0 0.953505 8.014717 5.316067 35 1 0 -2.208348 8.957934 4.130501 36 1 0 -2.739662 7.013062 8.931715 37 1 0 -1.023517 6.799268 10.475485 38 1 0 0.630527 5.783506 11.984227 39 1 0 3.191740 4.971203 8.635013 40 1 0 1.514474 5.971086 7.117718 41 1 0 1.950165 8.707150 2.381130 42 1 0 0.405457 10.868379 -0.977350 43 1 0 -1.620077 11.499989 0.395493 44 1 0 -0.926493 11.086841 4.818669 45 1 0 -0.258425 10.105045 6.133489 46 1 0 -0.459444 6.501163 3.614692 47 1 0 -2.233431 6.489525 3.626989 48 1 0 -1.363293 7.411825 2.393483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895843 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655786 4.232946 4.793052 0.000000 5 N 5.465218 3.901394 5.602824 2.833723 0.000000 6 N 5.932154 5.201289 6.241958 3.090315 1.352036 7 N 7.649799 5.378887 5.653017 4.465230 2.188366 8 N 2.552095 5.244562 7.431876 2.784458 4.357104 9 N 9.344776 12.672393 13.210580 9.039209 10.129992 10 C 7.215392 5.880038 6.218409 4.049767 2.082438 11 C 6.631125 4.071543 5.225780 3.778730 1.345561 12 C 4.111990 3.001381 5.819802 2.422203 1.446413 13 C 4.042796 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875740 2.436859 3.846912 15 C 3.701617 3.809250 5.599700 2.949532 5.052507 16 C 1.736779 4.211308 7.169750 2.945723 4.263207 17 C 1.719411 6.317026 9.540369 5.003185 5.931293 18 C 2.541085 6.331336 8.806093 4.104950 5.332734 19 C 8.190890 11.560392 12.310128 8.009564 9.135747 20 C 3.986165 7.617637 9.514758 4.782758 6.031346 21 C 4.702628 8.695770 10.862739 6.098534 7.015236 22 C 6.074934 9.921736 11.666174 6.984927 7.919291 23 C 6.761097 10.196342 11.260779 6.791581 7.966003 24 C 6.291549 9.298325 9.966214 5.639250 7.112445 25 C 4.977207 7.980660 9.022020 4.504070 6.096183 26 C 5.266807 2.371879 3.619181 2.355671 3.026421 27 C 6.425762 3.620458 2.345400 2.647563 3.662679 28 C 7.587082 4.073153 1.343353 4.030719 4.681030 29 C 7.825933 3.614677 2.347564 4.941177 5.159379 30 C 6.909564 2.344417 3.603893 4.791504 4.726961 31 C 5.596049 1.358424 4.058273 3.678795 3.697549 32 H 7.992287 6.954075 6.883951 4.778994 3.124255 33 H 6.832310 3.481881 4.982731 4.259354 2.135149 34 H 4.152552 4.778166 5.741805 0.975147 3.181414 35 H 2.840389 2.272333 6.215561 3.353163 4.125904 36 H 2.455738 7.228299 10.618627 6.066308 6.858901 37 H 4.426717 8.696529 11.380534 6.595565 7.263716 38 H 6.773529 10.779311 12.710991 8.004501 8.764697 39 H 7.115393 9.744791 9.815261 5.826358 7.440541 40 H 4.916540 7.368545 8.018346 3.656604 5.603463 41 H 6.572209 4.508162 2.587091 2.252230 3.767845 42 H 8.857836 4.504470 2.586076 5.983498 6.127146 43 H 7.341155 2.553453 4.504704 5.757969 5.456453 44 H 4.192051 2.293614 6.120140 3.357229 2.075655 45 H 3.519886 3.815270 6.768394 2.735858 2.038678 46 H 4.202086 4.644709 5.474523 2.605862 5.162415 47 H 3.441685 4.395128 6.574605 3.930900 5.958363 48 H 4.593701 3.481198 4.884393 3.352520 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405758 6.398016 0.000000 9 N 9.120943 11.183592 7.630403 0.000000 10 C 1.317228 1.358431 5.693045 9.864914 0.000000 11 C 2.201806 1.316914 5.647993 11.285088 2.085397 12 C 2.432743 3.601248 3.367182 10.032857 3.470694 13 C 3.305908 4.409361 2.975198 10.018138 4.293873 14 C 4.603985 5.896063 2.478615 10.050285 5.722239 15 C 5.734263 6.926684 3.180212 10.370852 6.775102 16 C 4.694266 6.421756 1.299494 8.886875 5.964206 17 C 6.013421 8.036883 2.302590 7.750880 7.326229 18 C 5.212047 7.342988 1.381418 6.859047 6.510137 19 C 8.191180 10.315410 6.490325 1.156906 9.021759 20 C 5.585372 7.821853 2.466975 5.385415 6.794272 21 C 6.483492 8.736100 3.729492 4.826090 7.647384 22 C 7.202677 9.446455 4.874349 3.504855 8.253491 23 C 7.133376 9.328683 5.087712 2.591600 8.087223 24 C 6.322741 8.473443 4.253273 3.507912 7.278960 25 C 5.496914 7.681075 2.874711 4.829508 6.591677 26 C 4.055354 4.388752 4.436093 11.362545 4.686235 27 C 4.435918 4.483465 5.202354 11.549757 4.812321 28 C 5.526285 5.073471 6.548390 12.868145 5.673283 29 C 6.217053 5.551859 7.214574 13.945319 6.355009 30 C 5.952549 5.471634 6.687910 13.800510 6.259758 31 C 4.938834 4.910877 5.360953 12.572989 5.474838 32 H 2.097375 2.149941 6.306068 9.547475 1.080732 33 H 3.230636 2.143583 6.153157 12.238727 3.144724 34 H 3.183379 4.948442 1.961200 8.168751 4.305851 35 H 5.087974 6.147962 3.317773 10.941569 6.150215 36 H 6.884289 8.930849 3.344343 7.699992 8.181712 37 H 6.847211 9.059603 4.065122 5.629829 8.038660 38 H 8.028155 10.253051 5.831572 3.483623 9.046580 39 H 6.587927 8.618402 4.893811 3.489406 7.420678 40 H 5.097179 7.171763 2.528031 5.643668 6.169148 41 H 4.220465 4.524291 4.955780 10.755292 4.599028 42 H 7.165165 6.279520 8.287542 14.949239 7.182970 43 H 6.744894 6.151150 7.440583 14.702870 7.030075 44 H 3.259607 3.965355 4.086846 10.966449 4.120349 45 H 2.507168 4.178441 2.754719 9.210426 3.736046 46 H 5.621558 6.933413 3.006147 9.654343 6.640446 47 H 6.627316 7.918422 3.469823 10.538771 7.732034 48 H 6.095218 6.952797 4.188050 11.338043 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380487 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891892 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975747 2.527325 1.506669 2.481832 17 C 7.229043 4.805525 4.827549 3.916472 4.667643 18 C 6.667986 4.391129 4.281426 3.673976 4.351633 19 C 10.330455 8.961168 8.939241 8.924431 9.274612 20 C 7.366239 5.365352 5.294167 4.938757 5.488073 21 C 8.345226 6.398601 6.530840 6.145094 6.774872 22 C 9.214934 7.475299 7.596905 7.342413 7.890601 23 C 9.213356 7.668132 7.634501 7.542100 7.939745 24 C 8.334205 6.830294 6.609497 6.601388 6.880601 25 C 7.367863 5.636531 5.356534 5.241276 5.570717 26 C 3.313423 2.514659 1.525440 2.537088 3.000440 27 C 3.711269 3.579587 2.535115 3.621904 3.666175 28 C 4.379452 4.715227 3.805638 4.765442 4.658596 29 C 4.705266 5.072307 4.346934 5.118571 5.099413 30 C 4.392309 4.384549 3.843940 4.416956 4.642282 31 C 3.702390 3.103890 2.557425 3.121707 3.620385 32 H 3.128339 4.456548 5.220771 6.623064 7.623288 33 H 1.080487 2.867040 3.580534 4.883181 5.917516 34 H 4.326808 2.644618 1.931328 2.507983 3.107123 35 H 4.933358 2.744575 2.164613 1.092171 2.154604 36 H 8.153296 5.766507 5.886871 4.952379 5.664545 37 H 8.588739 6.547035 6.816562 6.306912 7.048963 38 H 10.049059 8.333778 8.556348 8.272498 8.869294 39 H 8.581059 7.288524 6.952851 7.078236 7.222997 40 H 6.822686 5.152542 4.643041 4.617550 4.797673 41 H 3.979947 3.821845 2.729825 3.865831 3.819175 42 H 5.535998 6.119008 5.429691 6.169034 6.063390 43 H 5.047559 5.061103 4.689136 5.087620 5.353319 44 H 2.737436 1.090178 2.183709 2.824584 4.234390 45 H 3.301972 1.089541 2.177438 2.730620 4.176339 46 H 6.050620 4.215427 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173207 1.092111 48 H 5.885032 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718352 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932868 3.762616 2.453798 2.418188 25 C 4.158403 3.753230 2.486497 3.719713 1.397670 26 C 3.869846 6.254713 5.768851 10.311378 6.779077 27 C 4.880528 7.249790 6.575020 10.562587 7.396991 28 C 6.130257 8.536178 7.923465 11.900642 8.774652 29 C 6.575740 8.987574 8.560701 12.938539 9.562232 30 C 5.867740 8.211909 7.964557 12.743808 9.100190 31 C 4.528021 6.853836 6.612099 11.496472 7.769606 32 H 6.742753 7.914501 7.011090 8.798077 7.081390 33 H 5.746394 7.658096 7.228182 11.255258 8.074446 34 H 2.474106 4.225376 3.211213 7.113461 3.810178 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490691 1.079139 2.203808 6.596903 2.931260 37 H 4.821511 2.743972 2.723855 4.582882 2.157279 38 H 6.860838 5.069335 4.645773 2.670527 3.401931 39 H 6.182212 5.870261 4.631731 2.672864 3.401049 40 H 3.778538 4.019624 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811076 6.943512 42 H 7.639393 10.053119 9.636627 13.957827 10.632569 43 H 6.506233 8.763128 8.656877 13.628130 9.867356 44 H 3.400088 5.170477 5.022249 9.879290 6.135981 45 H 2.558894 3.943987 3.543072 8.124849 4.482531 46 H 2.770012 4.799534 4.202645 8.595168 5.103886 47 H 2.686100 4.466779 4.388920 9.434098 5.580484 48 H 3.436651 5.700041 5.408252 10.257267 6.537449 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042202 9.084504 9.045280 7.945164 6.735460 27 C 8.719939 9.630807 9.394173 8.181373 7.095182 28 C 10.100128 11.012929 10.754780 9.521501 8.457558 29 C 10.849762 11.861611 11.730238 10.552605 9.408156 30 C 10.321281 11.431542 11.461751 10.378822 9.147424 31 C 8.966273 10.098755 10.187343 9.154927 7.893493 32 H 7.840329 8.276786 8.007444 7.256871 6.763213 33 H 9.082935 10.036301 10.088866 9.190156 8.144408 34 H 5.130295 6.017341 5.859942 4.746426 3.564679 35 H 6.797623 8.066601 8.396718 7.543977 6.170920 36 H 2.929302 4.245967 5.259987 5.268300 4.272716 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285358 9.081959 8.713663 7.448278 6.462980 42 H 11.926878 12.928199 12.768837 11.570981 10.447663 43 H 11.040687 12.203101 12.317365 11.281474 10.017618 44 H 7.090746 8.244608 8.557830 7.787023 6.556635 45 H 5.413425 6.511707 6.812640 6.099628 4.913825 46 H 6.457842 7.445115 7.323676 6.167803 4.937670 47 H 6.776719 7.932027 8.084711 7.119849 5.808015 48 H 7.837833 8.941695 8.944274 7.835631 6.553115 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660984 5.655550 6.493299 7.263080 7.268246 33 H 3.139868 3.619052 4.026065 4.049338 3.616196 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758638 4.033984 4.985818 5.040570 4.088536 36 H 7.308529 8.324965 9.605879 10.026604 9.206684 37 H 8.337297 9.155006 10.520313 11.155517 10.503042 38 H 10.059586 10.651293 12.034967 12.853463 12.377009 39 H 8.172549 8.225636 9.514306 10.638473 10.605583 40 H 5.921333 6.165161 7.505918 8.506521 8.338103 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899075 4.952536 4.021218 45 H 3.460110 4.490120 5.708639 6.124916 5.416834 46 H 3.319201 3.651101 4.734077 5.440773 5.224092 47 H 4.011039 4.727884 5.640797 5.965557 5.414584 48 H 2.674017 3.196306 3.933210 4.245557 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516399 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934852 4.911501 0.000000 35 H 2.822060 7.124884 4.814851 3.506071 0.000000 36 H 7.851676 8.718840 8.589411 5.264571 5.207349 37 H 9.126924 8.298061 9.263266 5.657343 6.806062 38 H 11.029196 9.025792 10.875308 7.038962 8.934049 39 H 9.456487 7.310697 9.459436 5.028725 8.083662 40 H 7.142029 6.411388 7.557683 2.781557 5.630642 41 H 3.363022 5.301004 4.159835 3.175948 4.518453 42 H 3.383933 8.049206 4.813682 6.931872 6.047472 43 H 2.131760 8.058604 4.140117 6.556103 4.556137 44 H 2.785537 5.155752 2.705625 3.635896 2.578560 45 H 4.092607 4.583712 3.796956 2.550770 3.021593 46 H 4.245164 7.382245 6.227245 2.679915 3.059485 47 H 4.435594 8.574529 6.848999 3.916090 2.519364 48 H 3.077751 7.890654 5.746821 3.777899 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318207 0.000000 38 H 4.710394 2.458443 0.000000 39 H 6.280028 4.949500 4.293819 0.000000 40 H 4.740673 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831839 10.124654 7.389848 5.487361 42 H 11.088049 12.237936 13.925125 11.616264 9.525940 43 H 9.708402 11.138173 13.116484 11.561501 9.251080 44 H 6.066334 7.098750 9.049580 8.302129 6.116771 45 H 4.852522 5.510577 7.327830 6.672151 4.604508 46 H 5.807940 6.890394 8.470666 6.393398 4.055678 47 H 5.354482 6.961446 8.862514 7.537777 5.147890 48 H 6.693421 8.112301 9.930212 8.103188 5.716263 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951105 4.496246 0.000000 45 H 4.572983 7.182440 6.060079 1.771719 0.000000 46 H 3.492029 6.395896 6.057935 4.764046 4.401445 47 H 4.896172 6.880264 5.993623 4.925800 4.822363 48 H 3.557671 5.141863 4.557519 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209279536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000036 -0.000008 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2137 332. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 2842 2412. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000080 -0.000000581 -0.000000560 2 9 0.000000052 -0.000000071 -0.000000132 3 9 0.000000700 0.000000842 0.000000403 4 8 0.000000138 0.000000192 0.000000105 5 7 -0.000000307 0.000000398 0.000000392 6 7 -0.000000297 -0.000000050 0.000000447 7 7 -0.000000715 0.000000548 0.000000698 8 7 0.000000001 -0.000000259 -0.000000275 9 7 -0.000000372 -0.000000186 0.000000107 10 6 -0.000000557 0.000000352 0.000000846 11 6 -0.000000212 0.000000217 0.000000395 12 6 -0.000000309 -0.000000033 0.000000187 13 6 0.000000139 0.000000088 0.000000026 14 6 0.000000167 -0.000000149 -0.000000269 15 6 0.000000540 -0.000000053 -0.000000425 16 6 0.000000061 -0.000000243 -0.000000342 17 6 -0.000000212 -0.000000603 -0.000000492 18 6 -0.000000151 -0.000000408 -0.000000297 19 6 -0.000000360 -0.000000164 -0.000000003 20 6 -0.000000182 -0.000000356 -0.000000243 21 6 -0.000000389 -0.000000514 -0.000000262 22 6 -0.000000441 -0.000000475 -0.000000192 23 6 -0.000000276 -0.000000253 -0.000000067 24 6 -0.000000076 -0.000000086 -0.000000000 25 6 -0.000000051 -0.000000131 -0.000000108 26 6 0.000000266 0.000000222 0.000000086 27 6 0.000000412 0.000000472 0.000000214 28 6 0.000000578 0.000000611 0.000000236 29 6 0.000000520 0.000000530 0.000000204 30 6 0.000000353 0.000000300 0.000000054 31 6 0.000000253 0.000000161 -0.000000016 32 1 -0.000000542 0.000000457 0.000000906 33 1 -0.000000240 0.000000240 0.000000564 34 1 0.000000100 0.000000126 0.000000017 35 1 0.000000148 -0.000000240 -0.000000333 36 1 -0.000000301 -0.000000780 -0.000000617 37 1 -0.000000505 -0.000000691 -0.000000384 38 1 -0.000000593 -0.000000609 -0.000000235 39 1 0.000000025 0.000000093 0.000000083 40 1 0.000000115 0.000000011 -0.000000078 41 1 0.000000445 0.000000537 0.000000265 42 1 0.000000638 0.000000645 0.000000243 43 1 0.000000344 0.000000213 -0.000000002 44 1 -0.000000247 -0.000000124 0.000000063 45 1 -0.000000327 -0.000000140 0.000000061 46 1 0.000000563 0.000000074 -0.000000321 47 1 0.000000561 -0.000000189 -0.000000587 48 1 0.000000622 0.000000060 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000906 RMS 0.000000369 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 0.000000032 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= 1.36D-12 DEPred=-3.10D-11 R=-4.40D-02 Trust test=-4.40D-02 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.83878080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132171D-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 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 -0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 -0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 -0.00000 0.00000 0.00000 0.00000 2.09137 A57 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A58 2.09652 0.00000 0.00000 -0.00000 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0.00144 D121 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 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 0.000018 0.000004 NO Predicted change in Energy=-5.843385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972937 7.928230 6.664845 2 9 0 -2.016158 10.804510 2.820271 3 9 0 2.344735 9.414230 -0.075979 4 8 0 1.087830 8.427469 4.442852 5 7 0 1.127865 11.183928 5.098862 6 7 0 2.113247 10.903760 5.981205 7 7 0 2.743686 12.571508 4.596180 8 7 0 -0.486051 7.382798 6.488529 9 7 0 3.760022 4.253281 12.002151 10 6 0 3.054928 11.759047 5.639428 11 6 0 1.526688 12.177261 4.283531 12 6 0 -0.105707 10.428692 5.104397 13 6 0 -0.056820 9.192875 4.166630 14 6 0 -1.345880 8.330522 4.365785 15 6 0 -1.351009 7.105466 3.440802 16 6 0 -1.469446 7.876125 5.796975 17 6 0 -2.189791 7.236984 8.030582 18 6 0 -0.870080 7.019983 7.764931 19 6 0 2.981388 4.724878 11.288180 20 6 0 0.124258 6.439269 8.684717 21 6 0 -0.111589 6.383524 10.062090 22 6 0 0.818871 5.820910 10.917633 23 6 0 2.013433 5.307972 10.404201 24 6 0 2.263995 5.367321 9.031248 25 6 0 1.324890 5.929117 8.183009 26 6 0 0.055936 9.654894 2.717219 27 6 0 1.166447 9.314377 1.949501 28 6 0 1.262916 9.758378 0.642232 29 6 0 0.289383 10.541629 0.048761 30 6 0 -0.823596 10.889368 0.803619 31 6 0 -0.916900 10.443656 2.108420 32 1 0 3.998575 11.804319 6.164274 33 1 0 0.904269 12.576096 3.495510 34 1 0 0.953511 8.014718 5.316068 35 1 0 -2.208342 8.957928 4.130498 36 1 0 -2.739655 7.013094 8.931727 37 1 0 -1.023510 6.799280 10.475491 38 1 0 0.630527 5.783500 11.984231 39 1 0 3.191723 4.971167 8.635011 40 1 0 1.514465 5.971067 7.117719 41 1 0 1.950173 8.707154 2.381134 42 1 0 0.405459 10.868373 -0.977351 43 1 0 -1.620077 11.499978 0.395490 44 1 0 -0.926499 11.086835 4.818675 45 1 0 -0.258413 10.105046 6.133491 46 1 0 -0.459430 6.501159 3.614705 47 1 0 -2.233418 6.489518 3.626995 48 1 0 -1.363276 7.411815 2.393489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895831 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655784 4.232946 4.793052 0.000000 5 N 5.465204 3.901386 5.602819 2.833729 0.000000 6 N 5.932151 5.201282 6.241936 3.090312 1.352036 7 N 7.649784 5.378870 5.653020 4.465247 2.188366 8 N 2.552095 5.244564 7.431879 2.784462 4.357119 9 N 9.344776 12.672402 13.210590 9.039218 10.130031 10 C 7.215386 5.880026 6.218394 4.049776 2.082438 11 C 6.631105 4.071527 5.225789 3.778746 1.345561 12 C 4.111973 3.001382 5.819802 2.422202 1.446413 13 C 4.042789 2.872117 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875740 2.436859 3.846913 15 C 3.701628 3.809253 5.599702 2.949530 5.052507 16 C 1.736778 4.211306 7.169751 2.945724 4.263209 17 C 1.719411 6.317019 9.540370 5.003185 5.931289 18 C 2.541085 6.331335 8.806096 4.104952 5.332743 19 C 8.190890 11.560400 12.310136 8.009572 9.135783 20 C 3.986164 7.617639 9.514762 4.782763 6.031366 21 C 4.702628 8.695771 10.862742 6.098537 7.015252 22 C 6.074933 9.921740 11.666179 6.984932 7.919314 23 C 6.761097 10.196348 11.260786 6.791589 7.966035 24 C 6.291549 9.298332 9.966222 5.639260 7.112480 25 C 4.977207 7.980665 9.022028 4.504079 6.096214 26 C 5.266801 2.371879 3.619182 2.355671 3.026416 27 C 6.425760 3.620458 2.345400 2.647563 3.662674 28 C 7.587079 4.073153 1.343353 4.030718 4.681024 29 C 7.825928 3.614677 2.347564 4.941176 5.159371 30 C 6.909557 2.344417 3.603893 4.791504 4.726952 31 C 5.596041 1.358424 4.058273 3.678795 3.697541 32 H 7.992286 6.954063 6.883929 4.779001 3.124255 33 H 6.832281 3.481862 4.982757 4.259373 2.135149 34 H 4.152551 4.778166 5.741804 0.975147 3.181426 35 H 2.840387 2.272332 6.215559 3.353163 4.125903 36 H 2.455738 7.228290 10.618627 6.066308 6.858894 37 H 4.426717 8.696529 11.380534 6.595566 7.263725 38 H 6.773528 10.779315 12.710994 8.004504 8.764718 39 H 7.115393 9.744800 9.815272 5.826370 7.440583 40 H 4.916540 7.368550 8.018355 3.656616 5.603496 41 H 6.572208 4.508162 2.587091 2.252230 3.767843 42 H 8.857831 4.504470 2.586076 5.983498 6.127137 43 H 7.341146 2.553453 4.504704 5.757969 5.456444 44 H 4.192021 2.293617 6.120148 3.357229 2.075654 45 H 3.519874 3.815277 6.768391 2.735854 2.038678 46 H 4.202096 4.644713 5.474529 2.605861 5.162417 47 H 3.441702 4.395129 6.574606 3.930898 5.958364 48 H 4.593711 3.481203 4.884392 3.352516 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405780 6.398038 0.000000 9 N 9.120994 11.183661 7.630403 0.000000 10 C 1.317228 1.358431 5.693071 9.864984 0.000000 11 C 2.201806 1.316914 5.648009 11.285138 2.085397 12 C 2.432743 3.601248 3.367187 10.032874 3.470694 13 C 3.305904 4.409366 2.975202 10.018147 4.293873 14 C 4.603987 5.896066 2.478614 10.050285 5.722243 15 C 5.734261 6.926690 3.180205 10.370839 6.775105 16 C 4.694274 6.421761 1.299494 8.886876 5.964216 17 C 6.013429 8.036881 2.302590 7.750879 7.326237 18 C 5.212067 7.343005 1.381418 6.859047 6.510160 19 C 8.191229 10.315472 6.490325 1.156906 9.021824 20 C 5.585403 7.821885 2.466975 5.385415 6.794309 21 C 6.483522 8.736127 3.729493 4.826090 7.647419 22 C 7.202715 9.446495 4.874350 3.504855 8.253536 23 C 7.133422 9.328737 5.087712 2.591600 8.087282 24 C 6.322788 8.473503 4.253272 3.507912 7.279023 25 C 5.496956 7.681126 2.874710 4.829508 6.591731 26 C 4.055342 4.388750 4.436096 11.362554 4.686226 27 C 4.435900 4.483469 5.202357 11.549767 4.812311 28 C 5.526265 5.073469 6.548393 12.868155 5.673267 29 C 6.217033 5.551849 7.214576 13.945329 6.354990 30 C 5.952533 5.471619 6.687912 13.800519 6.259740 31 C 4.938821 4.910865 5.360955 12.572998 5.474824 32 H 2.097375 2.149941 6.306097 9.547560 1.080732 33 H 3.230636 2.143583 6.153169 12.238771 3.144724 34 H 3.183389 4.948465 1.961205 8.168759 4.305870 35 H 5.087977 6.147959 3.317774 10.941572 6.150215 36 H 6.884295 8.930844 3.344343 7.699991 8.181717 37 H 6.847234 9.059619 4.065123 5.629829 8.038684 38 H 8.028190 10.253087 5.831573 3.483623 9.046623 39 H 6.587979 8.618474 4.893810 3.489406 7.420751 40 H 5.097222 7.171818 2.528029 5.643668 6.169204 41 H 4.220448 4.524304 4.955784 10.755302 4.599023 42 H 7.165145 6.279508 8.287544 14.949248 7.182949 43 H 6.744879 6.151130 7.440585 14.702880 7.030056 44 H 3.259609 3.965352 4.086844 10.966461 4.120348 45 H 2.507171 4.178439 2.754724 9.210437 3.736047 46 H 5.621556 6.933425 3.006137 9.654325 6.640452 47 H 6.627317 7.918427 3.469815 10.538754 7.732039 48 H 6.095211 6.952799 4.188044 11.338030 6.996790 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380491 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891896 3.919458 2.561060 1.535051 0.000000 16 C 5.455924 2.975743 2.527324 1.506669 2.481832 17 C 7.229035 4.805514 4.827546 3.916472 4.667647 18 C 6.667995 4.391128 4.281427 3.673975 4.351631 19 C 10.330501 8.961183 8.939249 8.924431 9.274599 20 C 7.366260 5.365358 5.294170 4.938757 5.488066 21 C 8.345243 6.398604 6.530842 6.145094 6.774867 22 C 9.214961 7.475307 7.596909 7.342413 7.890594 23 C 9.213395 7.668145 7.634508 7.542100 7.939734 24 C 8.334250 6.830309 6.609505 6.601387 6.880588 25 C 7.367900 5.636544 5.356541 5.241275 5.570705 26 C 3.313424 2.514659 1.525440 2.537089 3.000442 27 C 3.711277 3.579587 2.535115 3.621904 3.666177 28 C 4.379456 4.715228 3.805638 4.765442 4.658598 29 C 4.705262 5.072308 4.346934 5.118571 5.099416 30 C 4.392299 4.384550 3.843940 4.416955 4.642285 31 C 3.702380 3.103891 2.557425 3.121707 3.620388 32 H 3.128339 4.456548 5.220772 6.623069 7.623291 33 H 1.080486 2.867039 3.580541 4.883180 5.917521 34 H 4.326827 2.644621 1.931329 2.507981 3.107116 35 H 4.933353 2.744576 2.164614 1.092171 2.154603 36 H 8.153283 5.766494 5.886867 4.952379 5.664550 37 H 8.588746 6.547033 6.816562 6.306912 7.048961 38 H 10.049082 8.333784 8.556352 8.272499 8.869287 39 H 8.581114 7.288543 6.952862 7.078235 7.222981 40 H 6.822728 5.152557 4.643050 4.617548 4.797658 41 H 3.979961 3.821844 2.729824 3.865832 3.819175 42 H 5.535994 6.119009 5.429691 6.169034 6.063392 43 H 5.047545 5.061105 4.689136 5.087620 5.353322 44 H 2.737432 1.090178 2.183709 2.824579 4.234387 45 H 3.301971 1.089541 2.177438 2.730624 4.176340 46 H 6.050630 4.215426 2.777058 2.167138 1.091028 47 H 6.849807 4.714548 3.512396 2.173207 1.092111 48 H 5.885034 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718352 3.028918 2.501466 3.717648 1.398531 22 C 5.973395 4.403678 3.772249 2.452564 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540145 4.932868 3.762616 2.453798 2.418188 25 C 4.158403 3.753230 2.486497 3.719713 1.397670 26 C 3.869846 6.254710 5.768852 10.311386 6.779081 27 C 4.880529 7.249790 6.575022 10.562596 7.396995 28 C 6.130257 8.536178 7.923467 11.900650 8.774656 29 C 6.575739 8.987571 8.560702 12.938547 9.562236 30 C 5.867739 8.211905 7.964557 12.743816 9.100193 31 C 4.528020 6.853831 6.612099 11.496480 7.769608 32 H 6.742765 7.914514 7.011119 8.798156 7.081435 33 H 5.746389 7.658080 7.228185 11.255298 8.074461 34 H 2.474106 4.225376 3.211216 7.113469 3.810183 35 H 2.119766 4.262938 4.330782 9.802265 5.703119 36 H 3.490691 1.079139 2.203808 6.596903 2.931260 37 H 4.821511 2.743972 2.723855 4.582882 2.157279 38 H 6.860839 5.069334 4.645773 2.670527 3.401931 39 H 6.182211 5.870261 4.631731 2.672864 3.401049 40 H 3.778537 4.019625 2.684244 4.593211 2.146479 41 H 4.904322 7.156603 6.307586 9.811085 6.943517 42 H 7.639392 10.053117 9.636628 13.957836 10.632572 43 H 6.506231 8.763123 8.656877 13.628138 9.867358 44 H 3.400076 5.170455 5.022240 9.879299 6.135979 45 H 2.558893 3.943977 3.543071 8.124859 4.482534 46 H 2.770012 4.799538 4.202641 8.595151 5.103876 47 H 2.686102 4.466787 4.388917 9.434082 5.580476 48 H 3.436651 5.700045 5.408249 10.257254 6.537442 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042205 9.084508 9.045287 7.945173 6.735467 27 C 8.719942 9.630811 9.394180 8.181382 7.095190 28 C 10.100131 11.012934 10.754787 9.521510 8.457565 29 C 10.849764 11.861616 11.730245 10.552613 9.408163 30 C 10.321283 11.431546 11.461758 10.378830 9.147430 31 C 8.966275 10.098759 10.187350 9.154935 7.893499 32 H 7.840373 8.276843 8.007515 7.256946 6.763275 33 H 9.082945 10.036321 10.088898 9.190195 8.144439 34 H 5.130298 6.017346 5.859949 4.746435 3.564688 35 H 6.797625 8.066604 8.396720 7.543978 6.170921 36 H 2.929301 4.245966 5.259987 5.268300 4.272716 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285361 9.081964 8.713670 7.448288 6.462988 42 H 11.926881 12.928204 12.768844 11.570989 10.447669 43 H 11.040688 12.203105 12.317371 11.281481 10.017623 44 H 7.090741 8.244609 8.557836 7.787032 6.556641 45 H 5.413426 6.511711 6.812648 6.099638 4.913833 46 H 6.457834 7.445103 7.323661 6.167786 4.937654 47 H 6.776714 7.932018 8.084697 7.119832 5.808000 48 H 7.837828 8.941688 8.944262 7.835618 6.553104 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660973 5.655535 6.493279 7.263057 7.268225 33 H 3.139876 3.619073 4.026085 4.049348 3.616193 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758636 4.033982 4.985815 5.040567 4.088534 36 H 7.308526 8.324964 9.605878 10.026600 9.206678 37 H 8.337297 9.155006 10.520314 11.155517 10.503042 38 H 10.059590 10.651296 12.034971 12.853467 12.377013 39 H 8.172559 8.225647 9.514317 10.638483 10.605593 40 H 5.921342 6.165170 7.505927 8.506529 8.338110 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726123 3.969155 4.899083 4.952544 4.021225 45 H 3.460110 4.490118 5.708638 6.124917 5.416837 46 H 3.319206 3.651107 4.734084 5.440779 5.224098 47 H 4.011040 4.727885 5.640798 5.965558 5.414585 48 H 2.674017 3.196306 3.933210 4.245558 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516384 0.000000 33 H 3.128574 4.158445 0.000000 34 H 4.437025 4.934871 4.911520 0.000000 35 H 2.822058 7.124887 4.814841 3.506071 0.000000 36 H 7.851670 8.718852 8.589390 5.264572 5.207348 37 H 9.126924 8.298093 9.263264 5.657345 6.806065 38 H 11.029199 9.025847 10.875324 7.038966 8.934052 39 H 9.456497 7.310782 9.459485 5.028736 8.083663 40 H 7.142036 6.411450 7.557721 2.781569 5.630641 41 H 3.363022 5.300994 4.159863 3.175947 4.518452 42 H 3.383933 8.049180 4.813691 6.931871 6.047469 43 H 2.131760 8.058582 4.140106 6.556103 4.556135 44 H 2.785544 5.155752 2.705619 3.635896 2.578556 45 H 4.092610 4.583713 3.796953 2.550767 3.021602 46 H 4.245169 7.382251 6.227258 2.679907 3.059485 47 H 4.435595 8.574534 6.849000 3.916084 2.519363 48 H 3.077755 7.890651 5.746826 3.777891 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318206 0.000000 38 H 4.710393 2.458443 0.000000 39 H 6.280028 4.949500 4.293819 0.000000 40 H 4.740673 4.289742 4.949693 2.472887 0.000000 41 H 8.232533 8.831840 10.124657 7.389860 5.487372 42 H 11.088046 12.237936 13.925128 11.616274 9.525947 43 H 9.708395 11.138172 13.116488 11.561510 9.251085 44 H 6.066309 7.098740 9.049579 8.302142 6.116779 45 H 4.852511 5.510575 7.327833 6.672163 4.604518 46 H 5.807946 6.890389 8.470656 6.393378 4.055659 47 H 5.354493 6.961446 8.862507 7.537757 5.147871 48 H 6.693426 8.112299 9.930206 8.103171 5.716249 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458668 5.951114 4.496254 0.000000 45 H 4.572979 7.182442 6.060084 1.771719 0.000000 46 H 3.492033 6.395902 6.057940 4.764044 4.401443 47 H 4.896173 6.880265 5.993623 4.925795 4.822366 48 H 3.557668 5.141865 4.557524 4.424711 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308884 0.0724174 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5203478023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000018 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1285 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1366 735. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000212 -0.000000698 -0.000000605 2 9 0.000000078 -0.000000052 -0.000000100 3 9 0.000000713 0.000000823 0.000000380 4 8 0.000000181 0.000000106 0.000000193 5 7 -0.000000262 -0.000000231 0.000000281 6 7 -0.000000696 0.000000715 0.000000772 7 7 -0.000000120 0.000000239 0.000000627 8 7 -0.000000010 -0.000000017 -0.000000259 9 7 -0.000000307 -0.000000085 0.000000125 10 6 -0.000000399 0.000000262 0.000000591 11 6 -0.000000590 0.000000438 0.000000885 12 6 -0.000000072 -0.000000049 0.000000053 13 6 -0.000000056 0.000000095 0.000000029 14 6 0.000000264 0.000000015 -0.000000272 15 6 0.000000444 -0.000000075 -0.000000374 16 6 0.000000190 -0.000000420 -0.000000280 17 6 -0.000000225 -0.000000663 -0.000000536 18 6 -0.000000126 -0.000000423 -0.000000370 19 6 -0.000000567 -0.000000175 -0.000000147 20 6 -0.000000197 -0.000000361 -0.000000257 21 6 -0.000000379 -0.000000602 -0.000000204 22 6 -0.000000320 -0.000000517 -0.000000265 23 6 -0.000000202 -0.000000255 -0.000000017 24 6 -0.000000122 -0.000000057 0.000000138 25 6 0.000000024 -0.000000137 -0.000000107 26 6 0.000000261 0.000000212 0.000000044 27 6 0.000000409 0.000000433 0.000000218 28 6 0.000000507 0.000000628 0.000000270 29 6 0.000000574 0.000000526 0.000000171 30 6 0.000000368 0.000000305 0.000000092 31 6 0.000000230 0.000000143 -0.000000022 32 1 -0.000000594 0.000000457 0.000000863 33 1 -0.000000290 0.000000316 0.000000392 34 1 0.000000125 0.000000150 0.000000006 35 1 0.000000129 -0.000000208 -0.000000344 36 1 -0.000000315 -0.000000798 -0.000000617 37 1 -0.000000531 -0.000000702 -0.000000379 38 1 -0.000000604 -0.000000596 -0.000000256 39 1 0.000000017 0.000000141 0.000000078 40 1 0.000000115 0.000000011 -0.000000075 41 1 0.000000427 0.000000538 0.000000254 42 1 0.000000639 0.000000657 0.000000249 43 1 0.000000338 0.000000243 0.000000009 44 1 -0.000000269 -0.000000098 0.000000014 45 1 -0.000000355 -0.000000173 0.000000035 46 1 0.000000584 0.000000075 -0.000000319 47 1 0.000000576 -0.000000192 -0.000000592 48 1 0.000000625 0.000000060 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000885 RMS 0.000000380 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 0.000000101 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= -4.23D-11 DEPred=-5.84D-12 R= 7.24D+00 Trust test= 7.24D+00 RLast= 5.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-2.37420809D-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: 0.18347 0.81653 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.427155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972946 7.928209 6.664838 2 9 0 -2.016158 10.804516 2.820273 3 9 0 2.344729 9.414228 -0.075981 4 8 0 1.087824 8.427465 4.442850 5 7 0 1.127870 11.183918 5.098869 6 7 0 2.113242 10.903746 5.981223 7 7 0 2.743709 12.571478 4.596191 8 7 0 -0.486054 7.382802 6.488527 9 7 0 3.760037 4.253316 12.002153 10 6 0 3.054935 11.759020 5.639448 11 6 0 1.526710 12.177242 4.283536 12 6 0 -0.105708 10.428691 5.104397 13 6 0 -0.056824 9.192875 4.166629 14 6 0 -1.345886 8.330525 4.365783 15 6 0 -1.351020 7.105472 3.440797 16 6 0 -1.469452 7.876122 5.796972 17 6 0 -2.189797 7.236966 8.030574 18 6 0 -0.870083 7.019978 7.764926 19 6 0 2.981399 4.724906 11.288180 20 6 0 0.124258 6.439272 8.684714 21 6 0 -0.111593 6.383520 10.062086 22 6 0 0.818871 5.820914 10.917631 23 6 0 2.013440 5.307990 10.404200 24 6 0 2.264006 5.367345 9.031249 25 6 0 1.324897 5.929133 8.183008 26 6 0 0.055933 9.654895 2.717219 27 6 0 1.166442 9.314375 1.949499 28 6 0 1.262911 9.758378 0.642230 29 6 0 0.289381 10.541633 0.048762 30 6 0 -0.823597 10.889374 0.803620 31 6 0 -0.916902 10.443661 2.108420 32 1 0 3.998578 11.804286 6.164301 33 1 0 0.904302 12.576078 3.495508 34 1 0 0.953506 8.014717 5.316067 35 1 0 -2.208347 8.957934 4.130501 36 1 0 -2.739661 7.013068 8.931717 37 1 0 -1.023519 6.799265 10.475486 38 1 0 0.630525 5.783500 11.984228 39 1 0 3.191739 4.971202 8.635013 40 1 0 1.514475 5.971088 7.117719 41 1 0 1.950166 8.707150 2.381131 42 1 0 0.405457 10.868378 -0.977351 43 1 0 -1.620076 11.499987 0.395493 44 1 0 -0.926493 11.086840 4.818670 45 1 0 -0.258422 10.105046 6.133489 46 1 0 -0.459442 6.501162 3.614694 47 1 0 -2.233430 6.489524 3.626990 48 1 0 -1.363291 7.411824 2.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895841 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655786 4.232946 4.793052 0.000000 5 N 5.465216 3.901392 5.602823 2.833724 0.000000 6 N 5.932154 5.201288 6.241953 3.090314 1.352036 7 N 7.649797 5.378883 5.653018 4.465233 2.188366 8 N 2.552095 5.244563 7.431877 2.784458 4.357107 9 N 9.344776 12.672395 13.210581 9.039210 10.129999 10 C 7.215392 5.880035 6.218406 4.049769 2.082438 11 C 6.631122 4.071539 5.225782 3.778733 1.345561 12 C 4.111987 3.001381 5.819802 2.422203 1.446413 13 C 4.042795 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993075 5.875740 2.436859 3.846912 15 C 3.701619 3.809251 5.599700 2.949532 5.052506 16 C 1.736779 4.211308 7.169750 2.945723 4.263207 17 C 1.719411 6.317025 9.540369 5.003185 5.931293 18 C 2.541085 6.331336 8.806094 4.104950 5.332736 19 C 8.190890 11.560394 12.310129 8.009565 9.135753 20 C 3.986165 7.617638 9.514759 4.782759 6.031350 21 C 4.702628 8.695771 10.862740 6.098536 7.015241 22 C 6.074934 9.921738 11.666176 6.984929 7.919297 23 C 6.761097 10.196344 11.260779 6.791583 7.966009 24 C 6.291549 9.298325 9.966214 5.639250 7.112449 25 C 4.977208 7.980660 9.022020 4.504070 6.096186 26 C 5.266806 2.371879 3.619182 2.355671 3.026420 27 C 6.425762 3.620458 2.345400 2.647563 3.662678 28 C 7.587081 4.073153 1.343353 4.030718 4.681029 29 C 7.825933 3.614677 2.347564 4.941176 5.159378 30 C 6.909563 2.344417 3.603893 4.791504 4.726959 31 C 5.596048 1.358424 4.058273 3.678794 3.697547 32 H 7.992287 6.954072 6.883947 4.778996 3.124255 33 H 6.832305 3.481876 4.982736 4.259357 2.135149 34 H 4.152552 4.778166 5.741804 0.975147 3.181416 35 H 2.840389 2.272334 6.215561 3.353163 4.125904 36 H 2.455738 7.228298 10.618627 6.066309 6.858900 37 H 4.426717 8.696531 11.380535 6.595567 7.263722 38 H 6.773529 10.779314 12.710992 8.004503 8.764704 39 H 7.115394 9.744791 9.815260 5.826358 7.440545 40 H 4.916541 7.368544 8.018345 3.656603 5.603464 41 H 6.572208 4.508162 2.587091 2.252230 3.767844 42 H 8.857835 4.504470 2.586076 5.983498 6.127144 43 H 7.341154 2.553453 4.504704 5.757969 5.456451 44 H 4.192046 2.293615 6.120142 3.357229 2.075655 45 H 3.519885 3.815272 6.768393 2.735858 2.038678 46 H 4.202088 4.644709 5.474524 2.605862 5.162415 47 H 3.441688 4.395129 6.574605 3.930899 5.958363 48 H 4.593702 3.481199 4.884393 3.352520 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405762 6.398020 0.000000 9 N 9.120951 11.183605 7.630403 0.000000 10 C 1.317228 1.358431 5.693050 9.864927 0.000000 11 C 2.201806 1.316914 5.647996 11.285096 2.085397 12 C 2.432743 3.601248 3.367183 10.032860 3.470694 13 C 3.305906 4.409362 2.975199 10.018139 4.293873 14 C 4.603985 5.896063 2.478615 10.050285 5.722240 15 C 5.734262 6.926685 3.180210 10.370850 6.775103 16 C 4.694267 6.421757 1.299494 8.886875 5.964208 17 C 6.013423 8.036883 2.302590 7.750880 7.326232 18 C 5.212051 7.342992 1.381418 6.859047 6.510142 19 C 8.191188 10.315421 6.490325 1.156906 9.021771 20 C 5.585378 7.821860 2.466975 5.385415 6.794279 21 C 6.483500 8.736108 3.729492 4.826090 7.647393 22 C 7.202687 9.446465 4.874350 3.504855 8.253502 23 C 7.133384 9.328693 5.087712 2.591600 8.087234 24 C 6.322746 8.473451 4.253272 3.507912 7.278969 25 C 5.496919 7.681082 2.874710 4.829508 6.591685 26 C 4.055351 4.388751 4.436093 11.362546 4.686233 27 C 4.435913 4.483466 5.202355 11.549758 4.812319 28 C 5.526280 5.073471 6.548391 12.868146 5.673280 29 C 6.217048 5.551857 7.214575 13.945320 6.355005 30 C 5.952545 5.471631 6.687910 13.800511 6.259754 31 C 4.938831 4.910874 5.360953 12.572990 5.474835 32 H 2.097375 2.149941 6.306074 9.547490 1.080732 33 H 3.230636 2.143582 6.153159 12.238734 3.144724 34 H 3.183380 4.948446 1.961201 8.168752 4.305854 35 H 5.087974 6.147961 3.317773 10.941570 6.150215 36 H 6.884291 8.930849 3.344343 7.699993 8.181714 37 H 6.847221 9.059611 4.065123 5.629829 8.038670 38 H 8.028165 10.253062 5.831573 3.483623 9.046592 39 H 6.587931 8.618411 4.893810 3.489406 7.420687 40 H 5.097181 7.171768 2.528030 5.643668 6.169153 41 H 4.220461 4.524294 4.955781 10.755293 4.599027 42 H 7.165160 6.279518 8.287542 14.949240 7.182966 43 H 6.744891 6.151145 7.440584 14.702872 7.030071 44 H 3.259607 3.965354 4.086845 10.966451 4.120349 45 H 2.507169 4.178440 2.754720 9.210427 3.736046 46 H 5.621557 6.933415 3.006145 9.654340 6.640447 47 H 6.627316 7.918423 3.469821 10.538768 7.732035 48 H 6.095216 6.952798 4.188050 11.338041 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380487 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891892 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975746 2.527325 1.506669 2.481832 17 C 7.229042 4.805523 4.827549 3.916472 4.667644 18 C 6.667988 4.391129 4.281427 3.673976 4.351633 19 C 10.330463 8.961170 8.939242 8.924431 9.274610 20 C 7.366243 5.365353 5.294167 4.938757 5.488072 21 C 8.345231 6.398603 6.530841 6.145094 6.774871 22 C 9.214941 7.475302 7.596906 7.342413 7.890600 23 C 9.213363 7.668134 7.634502 7.542100 7.939744 24 C 8.334211 6.830295 6.609497 6.601388 6.880599 25 C 7.367867 5.636532 5.356534 5.241275 5.570715 26 C 3.313422 2.514659 1.525440 2.537088 3.000440 27 C 3.711270 3.579587 2.535115 3.621904 3.666175 28 C 4.379452 4.715227 3.805638 4.765442 4.658597 29 C 4.705264 5.072307 4.346934 5.118571 5.099414 30 C 4.392307 4.384549 3.843940 4.416956 4.642283 31 C 3.702387 3.103891 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220771 6.623065 7.623289 33 H 1.080486 2.867039 3.580535 4.883180 5.917517 34 H 4.326811 2.644618 1.931328 2.507983 3.107122 35 H 4.933357 2.744575 2.164613 1.092171 2.154604 36 H 8.153294 5.766505 5.886870 4.952379 5.664545 37 H 8.588745 6.547038 6.816564 6.306913 7.048963 38 H 10.049066 8.333781 8.556350 8.272499 8.869292 39 H 8.581065 7.288524 6.952851 7.078236 7.222995 40 H 6.822689 5.152541 4.643040 4.617549 4.797671 41 H 3.979949 3.821845 2.729824 3.865831 3.819175 42 H 5.535997 6.119009 5.429691 6.169034 6.063390 43 H 5.047556 5.061104 4.689136 5.087620 5.353320 44 H 2.737435 1.090178 2.183709 2.824583 4.234389 45 H 3.301972 1.089541 2.177438 2.730621 4.176339 46 H 6.050622 4.215427 2.777057 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173207 1.092111 48 H 5.885032 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718352 3.028918 2.501466 3.717648 1.398531 22 C 5.973395 4.403678 3.772249 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540145 4.932868 3.762616 2.453798 2.418188 25 C 4.158403 3.753230 2.486498 3.719713 1.397670 26 C 3.869846 6.254713 5.768852 10.311379 6.779078 27 C 4.880528 7.249790 6.575021 10.562588 7.396992 28 C 6.130257 8.536178 7.923465 11.900643 8.774653 29 C 6.575740 8.987574 8.560702 12.938540 9.562233 30 C 5.867740 8.211909 7.964557 12.743809 9.100191 31 C 4.528021 6.853836 6.612099 11.496474 7.769606 32 H 6.742755 7.914504 7.011096 8.798092 7.081399 33 H 5.746392 7.658093 7.228183 11.255265 8.074449 34 H 2.474106 4.225376 3.211214 7.113463 3.810179 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490691 1.079139 2.203808 6.596904 2.931260 37 H 4.821511 2.743972 2.723856 4.582882 2.157279 38 H 6.860838 5.069335 4.645773 2.670527 3.401931 39 H 6.182211 5.870261 4.631731 2.672864 3.401049 40 H 3.778537 4.019625 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811077 6.943512 42 H 7.639393 10.053119 9.636628 13.957828 10.632570 43 H 6.506233 8.763128 8.656878 13.628131 9.867357 44 H 3.400086 5.170473 5.022248 9.879291 6.135981 45 H 2.558894 3.943986 3.543072 8.124850 4.482532 46 H 2.770012 4.799535 4.202645 8.595165 5.103884 47 H 2.686100 4.466780 4.388919 9.434095 5.580482 48 H 3.436651 5.700041 5.408252 10.257265 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042204 9.084506 9.045281 7.945165 6.735460 27 C 8.719941 9.630808 9.394174 8.181374 7.095182 28 C 10.100129 11.012931 10.754781 9.521501 8.457558 29 C 10.849763 11.861613 11.730239 10.552605 9.408156 30 C 10.321282 11.431544 11.461752 10.378822 9.147424 31 C 8.966274 10.098756 10.187344 9.154928 7.893493 32 H 7.840340 8.276800 8.007458 7.256882 6.763222 33 H 9.082938 10.036306 10.088871 9.190161 8.144411 34 H 5.130296 6.017343 5.859943 4.746426 3.564680 35 H 6.797624 8.066602 8.396718 7.543977 6.170920 36 H 2.929302 4.245967 5.259988 5.268301 4.272717 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285359 9.081961 8.713663 7.448278 6.462980 42 H 11.926880 12.928201 12.768838 11.570982 10.447663 43 H 11.040688 12.203103 12.317366 11.281475 10.017618 44 H 7.090747 8.244610 8.557830 7.787022 6.556635 45 H 5.413427 6.511709 6.812641 6.099628 4.913824 46 H 6.457841 7.445113 7.323674 6.167801 4.937668 47 H 6.776717 7.932025 8.084708 7.119847 5.808013 48 H 7.837832 8.941694 8.944272 7.835629 6.553114 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660982 5.655547 6.493295 7.263075 7.268242 33 H 3.139869 3.619056 4.026069 4.049340 3.616194 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758638 4.033983 4.985817 5.040569 4.088536 36 H 7.308529 8.324965 9.605879 10.026603 9.206683 37 H 8.337299 9.155008 10.520315 11.155519 10.503044 38 H 10.059588 10.651294 12.034969 12.853465 12.377011 39 H 8.172549 8.225636 9.514305 10.638473 10.605583 40 H 5.921333 6.165160 7.505918 8.506521 8.338103 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899077 4.952537 4.021219 45 H 3.460110 4.490120 5.708639 6.124917 5.416834 46 H 3.319202 3.651101 4.734078 5.440773 5.224093 47 H 4.011039 4.727885 5.640798 5.965558 5.414584 48 H 2.674017 3.196307 3.933210 4.245557 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516396 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437025 4.934856 4.911504 0.000000 35 H 2.822060 7.124885 4.814848 3.506071 0.000000 36 H 7.851675 8.718844 8.589408 5.264572 5.207349 37 H 9.126926 8.298072 9.263269 5.657345 6.806064 38 H 11.029198 9.025807 10.875313 7.038964 8.934050 39 H 9.456487 7.310707 9.459441 5.028725 8.083662 40 H 7.142029 6.411394 7.557686 2.781556 5.630641 41 H 3.363022 5.301002 4.159841 3.175947 4.518453 42 H 3.383933 8.049201 4.813683 6.931871 6.047472 43 H 2.131760 8.058599 4.140115 6.556103 4.556137 44 H 2.785539 5.155752 2.705624 3.635896 2.578559 45 H 4.092608 4.583712 3.796956 2.550769 3.021595 46 H 4.245165 7.382246 6.227247 2.679914 3.059485 47 H 4.435594 8.574530 6.848999 3.916089 2.519364 48 H 3.077752 7.890654 5.746821 3.777898 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318206 0.000000 38 H 4.710394 2.458443 0.000000 39 H 6.280029 4.949500 4.293819 0.000000 40 H 4.740674 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831840 10.124655 7.389848 5.487360 42 H 11.088048 12.237937 13.925126 11.616264 9.525939 43 H 9.708401 11.138175 13.116486 11.561501 9.251079 44 H 6.066330 7.098752 9.049582 8.302128 6.116769 45 H 4.852521 5.510580 7.327832 6.672150 4.604506 46 H 5.807941 6.890392 8.470664 6.393395 4.055676 47 H 5.354484 6.961445 8.862512 7.537775 5.147888 48 H 6.693422 8.112301 9.930211 8.103185 5.716262 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951107 4.496248 0.000000 45 H 4.572982 7.182441 6.060080 1.771719 0.000000 46 H 3.492029 6.395897 6.057935 4.764046 4.401444 47 H 4.896172 6.880264 5.993623 4.925799 4.822363 48 H 3.557670 5.141864 4.557520 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208410359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000013 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3128 1506. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000079 -0.000000590 -0.000000565 2 9 0.000000078 -0.000000078 -0.000000119 3 9 0.000000705 0.000000841 0.000000399 4 8 0.000000161 0.000000198 0.000000108 5 7 -0.000000321 0.000000022 0.000000287 6 7 -0.000000426 0.000000280 0.000000590 7 7 -0.000000443 0.000000387 0.000000744 8 7 0.000000037 -0.000000216 -0.000000252 9 7 -0.000000357 -0.000000172 0.000000117 10 6 -0.000000464 0.000000369 0.000000681 11 6 -0.000000330 0.000000442 0.000000666 12 6 -0.000000237 -0.000000066 0.000000096 13 6 0.000000093 0.000000061 -0.000000002 14 6 0.000000186 -0.000000133 -0.000000273 15 6 0.000000510 -0.000000045 -0.000000396 16 6 0.000000018 -0.000000295 -0.000000356 17 6 -0.000000209 -0.000000616 -0.000000518 18 6 -0.000000156 -0.000000409 -0.000000298 19 6 -0.000000414 -0.000000149 -0.000000048 20 6 -0.000000178 -0.000000349 -0.000000243 21 6 -0.000000382 -0.000000518 -0.000000262 22 6 -0.000000383 -0.000000488 -0.000000211 23 6 -0.000000267 -0.000000265 -0.000000048 24 6 -0.000000091 -0.000000095 0.000000042 25 6 -0.000000038 -0.000000137 -0.000000101 26 6 0.000000241 0.000000242 0.000000060 27 6 0.000000410 0.000000474 0.000000207 28 6 0.000000558 0.000000611 0.000000249 29 6 0.000000531 0.000000531 0.000000204 30 6 0.000000364 0.000000292 0.000000067 31 6 0.000000233 0.000000144 -0.000000005 32 1 -0.000000596 0.000000451 0.000000868 33 1 -0.000000296 0.000000272 0.000000486 34 1 0.000000098 0.000000106 0.000000058 35 1 0.000000146 -0.000000232 -0.000000344 36 1 -0.000000305 -0.000000786 -0.000000612 37 1 -0.000000515 -0.000000679 -0.000000383 38 1 -0.000000593 -0.000000595 -0.000000239 39 1 0.000000011 0.000000094 0.000000078 40 1 0.000000108 0.000000001 -0.000000088 41 1 0.000000442 0.000000537 0.000000260 42 1 0.000000639 0.000000649 0.000000241 43 1 0.000000342 0.000000221 -0.000000002 44 1 -0.000000270 -0.000000110 0.000000050 45 1 -0.000000326 -0.000000151 0.000000081 46 1 0.000000569 0.000000069 -0.000000320 47 1 0.000000569 -0.000000186 -0.000000590 48 1 0.000000624 0.000000066 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000868 RMS 0.000000367 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 0.000000021 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= 1.41D-11 DEPred=-3.43D-11 R=-4.11D-01 Trust test=-4.11D-01 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-8.98653921D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 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-0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 -0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00031 -0.00000 0.00000 0.00000 0.00000 0.00031 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.657234D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972942 7.928215 6.664839 2 9 0 -2.016158 10.804513 2.820274 3 9 0 2.344731 9.414233 -0.075981 4 8 0 1.087827 8.427465 4.442850 5 7 0 1.127867 11.183921 5.098867 6 7 0 2.113244 10.903751 5.981216 7 7 0 2.743696 12.571493 4.596190 8 7 0 -0.486052 7.382798 6.488526 9 7 0 3.760030 4.253304 12.002155 10 6 0 3.054931 11.759031 5.639440 11 6 0 1.526697 12.177253 4.283539 12 6 0 -0.105707 10.428689 5.104397 13 6 0 -0.056822 9.192873 4.166629 14 6 0 -1.345883 8.330521 4.365782 15 6 0 -1.351013 7.105468 3.440797 16 6 0 -1.469449 7.876121 5.796971 17 6 0 -2.189794 7.236972 8.030576 18 6 0 -0.870081 7.019979 7.764927 19 6 0 2.981394 4.724896 11.288181 20 6 0 0.124259 6.439270 8.684714 21 6 0 -0.111586 6.383533 10.062089 22 6 0 0.818876 5.820924 10.917633 23 6 0 2.013437 5.307983 10.404201 24 6 0 2.263996 5.367324 9.031248 25 6 0 1.324889 5.929115 8.183007 26 6 0 0.055935 9.654895 2.717219 27 6 0 1.166445 9.314377 1.949499 28 6 0 1.262913 9.758381 0.642231 29 6 0 0.289382 10.541635 0.048762 30 6 0 -0.823597 10.889373 0.803621 31 6 0 -0.916901 10.443659 2.108421 32 1 0 3.998576 11.804300 6.164290 33 1 0 0.904283 12.576090 3.495515 34 1 0 0.953509 8.014716 5.316066 35 1 0 -2.208344 8.957929 4.130498 36 1 0 -2.739658 7.013077 8.931720 37 1 0 -1.023506 6.799291 10.475488 38 1 0 0.630534 5.783520 11.984231 39 1 0 3.191724 4.971169 8.635012 40 1 0 1.514463 5.971060 7.117717 41 1 0 1.950169 8.707152 2.381131 42 1 0 0.405458 10.868380 -0.977350 43 1 0 -1.620076 11.499986 0.395493 44 1 0 -0.926496 11.086835 4.818673 45 1 0 -0.258418 10.105042 6.133490 46 1 0 -0.459435 6.501159 3.614697 47 1 0 -2.233423 6.489520 3.626989 48 1 0 -1.363282 7.411819 2.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895835 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655785 4.232946 4.793052 0.000000 5 N 5.465210 3.901388 5.602822 2.833727 0.000000 6 N 5.932153 5.201284 6.241946 3.090314 1.352036 7 N 7.649790 5.378876 5.653021 4.465242 2.188366 8 N 2.552095 5.244562 7.431878 2.784460 4.357111 9 N 9.344775 12.672396 13.210588 9.039214 10.130011 10 C 7.215389 5.880030 6.218401 4.049773 2.082438 11 C 6.631113 4.071533 5.225789 3.778742 1.345561 12 C 4.111980 3.001381 5.819802 2.422203 1.446413 13 C 4.042792 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875740 2.436859 3.846913 15 C 3.701623 3.809252 5.599701 2.949531 5.052507 16 C 1.736779 4.211306 7.169751 2.945723 4.263208 17 C 1.719411 6.317020 9.540370 5.003185 5.931290 18 C 2.541085 6.331334 8.806095 4.104951 5.332737 19 C 8.190889 11.560395 12.310134 8.009568 9.135764 20 C 3.986164 7.617637 9.514762 4.782761 6.031355 21 C 4.702628 8.695766 10.862739 6.098533 7.015236 22 C 6.074934 9.921734 11.666176 6.984928 7.919296 23 C 6.761096 10.196344 11.260784 6.791586 7.966018 24 C 6.291548 9.298330 9.966223 5.639259 7.112468 25 C 4.977207 7.980664 9.022029 4.504079 6.096205 26 C 5.266803 2.371879 3.619181 2.355671 3.026419 27 C 6.425760 3.620458 2.345400 2.647563 3.662677 28 C 7.587080 4.073153 1.343353 4.030719 4.681027 29 C 7.825930 3.614677 2.347564 4.941177 5.159375 30 C 6.909559 2.344417 3.603893 4.791504 4.726955 31 C 5.596044 1.358424 4.058273 3.678795 3.697544 32 H 7.992287 6.954067 6.883938 4.778998 3.124255 33 H 6.832293 3.481869 4.982752 4.259368 2.135149 34 H 4.152552 4.778166 5.741805 0.975147 3.181421 35 H 2.840388 2.272333 6.215559 3.353162 4.125904 36 H 2.455739 7.228293 10.618627 6.066308 6.858896 37 H 4.426717 8.696521 11.380530 6.595560 7.263707 38 H 6.773529 10.779307 12.710990 8.004499 8.764697 39 H 7.115393 9.744799 9.815274 5.826370 7.440572 40 H 4.916539 7.368553 8.018359 3.656619 5.603493 41 H 6.572208 4.508162 2.587091 2.252231 3.767845 42 H 8.857833 4.504470 2.586076 5.983498 6.127141 43 H 7.341150 2.553453 4.504704 5.757970 5.456447 44 H 4.192033 2.293615 6.120145 3.357229 2.075654 45 H 3.519879 3.815273 6.768392 2.735855 2.038678 46 H 4.202091 4.644712 5.474528 2.605861 5.162417 47 H 3.441695 4.395129 6.574605 3.930899 5.958364 48 H 4.593706 3.481202 4.884392 3.352517 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405770 6.398028 0.000000 9 N 9.120968 11.183628 7.630403 0.000000 10 C 1.317228 1.358431 5.693059 9.864950 0.000000 11 C 2.201806 1.316914 5.648002 11.285113 2.085396 12 C 2.432743 3.601248 3.367183 10.032864 3.470694 13 C 3.305906 4.409365 2.975200 10.018142 4.293873 14 C 4.603987 5.896065 2.478615 10.050285 5.722242 15 C 5.734262 6.926689 3.180208 10.370846 6.775104 16 C 4.694271 6.421759 1.299494 8.886875 5.964212 17 C 6.013425 8.036881 2.302590 7.750879 7.326233 18 C 5.212057 7.342997 1.381418 6.859046 6.510149 19 C 8.191204 10.315442 6.490325 1.156906 9.021793 20 C 5.585388 7.821870 2.466975 5.385415 6.794291 21 C 6.483500 8.736106 3.729491 4.826090 7.647394 22 C 7.202689 9.446468 4.874349 3.504855 8.253507 23 C 7.133399 9.328711 5.087712 2.591600 8.087254 24 C 6.322772 8.473482 4.253273 3.507912 7.279001 25 C 5.496943 7.681110 2.874712 4.829508 6.591714 26 C 4.055347 4.388752 4.436094 11.362550 4.686230 27 C 4.435908 4.483470 5.202356 11.549764 4.812316 28 C 5.526273 5.073472 6.548392 12.868152 5.673274 29 C 6.217041 5.551854 7.214575 13.945325 6.354998 30 C 5.952539 5.471625 6.687911 13.800515 6.259747 31 C 4.938826 4.910870 5.360954 12.572993 5.474829 32 H 2.097375 2.149941 6.306084 9.547519 1.080732 33 H 3.230636 2.143583 6.153164 12.238749 3.144724 34 H 3.183384 4.948456 1.961203 8.168755 4.305862 35 H 5.087976 6.147960 3.317774 10.941570 6.150215 36 H 6.884292 8.930845 3.344343 7.699991 8.181714 37 H 6.847210 9.059596 4.065121 5.629829 8.038659 38 H 8.028162 10.253058 5.831572 3.483623 9.046591 39 H 6.587965 8.618454 4.893812 3.489406 7.420730 40 H 5.097216 7.171808 2.528032 5.643668 6.169194 41 H 4.220456 4.524301 4.955783 10.755299 4.599026 42 H 7.165153 6.279514 8.287543 14.949245 7.182958 43 H 6.744885 6.151137 7.440584 14.702875 7.030063 44 H 3.259608 3.965353 4.086843 10.966452 4.120348 45 H 2.507170 4.178440 2.754720 9.210429 3.736047 46 H 5.621557 6.933422 3.006142 9.654335 6.640450 47 H 6.627317 7.918426 3.469820 10.538764 7.732037 48 H 6.095214 6.952799 4.188047 11.338037 6.996791 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380491 1.552108 0.000000 14 C 4.801648 2.546742 1.563647 0.000000 15 C 5.891896 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975744 2.527324 1.506669 2.481832 17 C 7.229037 4.805517 4.827547 3.916472 4.667646 18 C 6.667990 4.391126 4.281426 3.673975 4.351633 19 C 10.330479 8.961174 8.939244 8.924431 9.274606 20 C 7.366249 5.365353 5.294168 4.938757 5.488071 21 C 8.345227 6.398596 6.530838 6.145093 6.774871 22 C 9.214941 7.475296 7.596904 7.342412 7.890599 23 C 9.213376 7.668137 7.634504 7.542100 7.939741 24 C 8.334235 6.830305 6.609504 6.601389 6.880595 25 C 7.367890 5.636542 5.356541 5.241277 5.570711 26 C 3.313426 2.514659 1.525440 2.537088 3.000441 27 C 3.711277 3.579588 2.535115 3.621904 3.666176 28 C 4.379458 4.715227 3.805638 4.765442 4.658598 29 C 4.705266 5.072307 4.346934 5.118571 5.099415 30 C 4.392305 4.384549 3.843940 4.416955 4.642285 31 C 3.702385 3.103890 2.557425 3.121707 3.620387 32 H 3.128339 4.456548 5.220771 6.623066 7.623290 33 H 1.080486 2.867039 3.580541 4.883182 5.917522 34 H 4.326820 2.644619 1.931329 2.507982 3.107120 35 H 4.933356 2.744576 2.164613 1.092171 2.154604 36 H 8.153287 5.766498 5.886868 4.952379 5.664548 37 H 8.588728 6.547022 6.816555 6.306909 7.048964 38 H 10.049059 8.333772 8.556346 8.272497 8.869292 39 H 8.581100 7.288540 6.952862 7.078238 7.222989 40 H 6.822723 5.152559 4.643053 4.617551 4.797664 41 H 3.979960 3.821845 2.729825 3.865831 3.819175 42 H 5.535998 6.119009 5.429691 6.169034 6.063392 43 H 5.047551 5.061103 4.689136 5.087620 5.353322 44 H 2.737433 1.090178 2.183709 2.824581 4.234388 45 H 3.301971 1.089541 2.177438 2.730622 4.176340 46 H 6.050629 4.215427 2.777058 2.167137 1.091028 47 H 6.849808 4.714548 3.512396 2.173207 1.092111 48 H 5.885035 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718351 3.028919 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753229 2.486497 3.719712 1.397670 26 C 3.869846 6.254711 5.768851 10.311382 6.779079 27 C 4.880529 7.249790 6.575022 10.562593 7.396994 28 C 6.130257 8.536178 7.923466 11.900648 8.774655 29 C 6.575740 8.987572 8.560702 12.938544 9.562234 30 C 5.867739 8.211906 7.964556 12.743812 9.100191 31 C 4.528020 6.853833 6.612098 11.496476 7.769606 32 H 6.742760 7.914508 7.011105 8.798118 7.081414 33 H 5.746391 7.658085 7.228182 11.255278 8.074452 34 H 2.474106 4.225376 3.211215 7.113465 3.810180 35 H 2.119766 4.262938 4.330782 9.802264 5.703119 36 H 3.490692 1.079139 2.203808 6.596902 2.931260 37 H 4.821509 2.743973 2.723855 4.582882 2.157279 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182213 5.870259 4.631731 2.672863 3.401049 40 H 3.778539 4.019623 2.684243 4.593211 2.146479 41 H 4.904321 7.156603 6.307585 9.811083 6.943515 42 H 7.639392 10.053118 9.636628 13.957833 10.632571 43 H 6.506231 8.763124 8.656876 13.628133 9.867357 44 H 3.400081 5.170463 5.022242 9.879292 6.135977 45 H 2.558893 3.943980 3.543069 8.124851 4.482530 46 H 2.770012 4.799537 4.202644 8.595160 5.103882 47 H 2.686102 4.466785 4.388920 9.434092 5.580482 48 H 3.436651 5.700043 5.408251 10.257261 6.537446 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042200 9.084504 9.045284 7.945172 6.735467 27 C 8.719939 9.630807 9.394178 8.181382 7.095190 28 C 10.100127 11.012930 10.754785 9.521510 8.457566 29 C 10.849760 11.861611 11.730242 10.552613 9.408164 30 C 10.321278 11.431541 11.461754 10.378829 9.147430 31 C 8.966270 10.098754 10.187346 9.154934 7.893499 32 H 7.840344 8.276808 8.007481 7.256919 6.763255 33 H 9.082931 10.036304 10.088882 9.190183 8.144431 34 H 5.130294 6.017341 5.859946 4.746434 3.564688 35 H 6.797623 8.066602 8.396719 7.543979 6.170922 36 H 2.929303 4.245967 5.259986 5.268298 4.272714 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285358 9.081961 8.713668 7.448288 6.462989 42 H 11.926877 12.928199 12.768841 11.570990 10.447671 43 H 11.040684 12.203100 12.317368 11.281481 10.017624 44 H 7.090736 8.244601 8.557830 7.787029 6.556641 45 H 5.413417 6.511702 6.812641 6.099635 4.913832 46 H 6.457840 7.445111 7.323670 6.167794 4.937662 47 H 6.776720 7.932026 8.084705 7.119840 5.808006 48 H 7.837832 8.941693 8.944269 7.835624 6.553110 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660977 5.655541 6.493287 7.263065 7.268233 33 H 3.139876 3.619070 4.026082 4.049348 3.616196 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758637 4.033982 4.985816 5.040568 4.088534 36 H 7.308527 8.324965 9.605879 10.026602 9.206680 37 H 8.337291 9.155001 10.520308 11.155511 10.503036 38 H 10.059584 10.651291 12.034965 12.853461 12.377006 39 H 8.172560 8.225649 9.514319 10.638485 10.605594 40 H 5.921345 6.165173 7.505931 8.506532 8.338113 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726121 3.969152 4.899079 4.952540 4.021222 45 H 3.460110 4.490119 5.708638 6.124917 5.416835 46 H 3.319205 3.651105 4.734082 5.440777 5.224096 47 H 4.011040 4.727885 5.640798 5.965558 5.414585 48 H 2.674017 3.196305 3.933210 4.245558 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516389 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437025 4.934862 4.911513 0.000000 35 H 2.822059 7.124886 4.814846 3.506071 0.000000 36 H 7.851672 8.718847 8.589397 5.264572 5.207349 37 H 9.126917 8.298064 9.263250 5.657339 6.806061 38 H 11.029192 9.025808 10.875304 7.038961 8.934048 39 H 9.456497 7.310756 9.459473 5.028736 8.083665 40 H 7.142039 6.411437 7.557717 2.781572 5.630644 41 H 3.363022 5.300998 4.159857 3.175948 4.518452 42 H 3.383933 8.049190 4.813691 6.931872 6.047470 43 H 2.131760 8.058590 4.140112 6.556103 4.556135 44 H 2.785540 5.155752 2.705620 3.635895 2.578558 45 H 4.092608 4.583713 3.796954 2.550767 3.021599 46 H 4.245168 7.382248 6.227256 2.679911 3.059485 47 H 4.435595 8.574532 6.849001 3.916087 2.519364 48 H 3.077754 7.890651 5.746827 3.777895 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318211 0.000000 38 H 4.710395 2.458443 0.000000 39 H 6.280025 4.949500 4.293819 0.000000 40 H 4.740670 4.289742 4.949693 2.472887 0.000000 41 H 8.232533 8.831835 10.124653 7.389862 5.487375 42 H 11.088047 12.237930 13.925122 11.616276 9.525951 43 H 9.708397 11.138165 13.116481 11.561511 9.251089 44 H 6.066318 7.098732 9.049569 8.302141 6.116783 45 H 4.852514 5.510563 7.327821 6.672162 4.604522 46 H 5.807944 6.890393 8.470664 6.393387 4.055666 47 H 5.354490 6.961451 8.862516 7.537765 5.147876 48 H 6.693425 8.112301 9.930211 8.103179 5.716255 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458667 5.951110 4.496250 0.000000 45 H 4.572981 7.182441 6.060081 1.771719 0.000000 46 H 3.492032 6.395901 6.057939 4.764045 4.401443 47 H 4.896172 6.880265 5.993624 4.925797 4.822364 48 H 3.557668 5.141865 4.557523 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5206018212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000003 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1334 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 947. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1366 735. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000199 -0.000000628 -0.000000569 2 9 0.000000049 -0.000000061 -0.000000138 3 9 0.000000720 0.000000825 0.000000378 4 8 0.000000199 0.000000172 0.000000122 5 7 -0.000000411 0.000000237 0.000000589 6 7 -0.000000434 0.000000192 0.000000357 7 7 -0.000000330 0.000000493 0.000000812 8 7 -0.000000057 -0.000000153 -0.000000233 9 7 -0.000000409 -0.000000098 0.000000047 10 6 -0.000000514 0.000000384 0.000000788 11 6 -0.000000420 -0.000000012 0.000000428 12 6 -0.000000118 0.000000064 0.000000154 13 6 0.000000040 0.000000111 0.000000055 14 6 0.000000228 -0.000000061 -0.000000279 15 6 0.000000456 -0.000000056 -0.000000390 16 6 0.000000155 -0.000000362 -0.000000260 17 6 -0.000000176 -0.000000633 -0.000000531 18 6 -0.000000099 -0.000000409 -0.000000368 19 6 -0.000000201 -0.000000319 0.000000167 20 6 -0.000000209 -0.000000345 -0.000000268 21 6 -0.000000406 -0.000000569 -0.000000286 22 6 -0.000000572 -0.000000438 -0.000000185 23 6 -0.000000286 -0.000000231 -0.000000089 24 6 -0.000000094 -0.000000019 -0.000000132 25 6 -0.000000022 -0.000000091 -0.000000127 26 6 0.000000299 0.000000211 0.000000070 27 6 0.000000419 0.000000444 0.000000223 28 6 0.000000523 0.000000626 0.000000285 29 6 0.000000546 0.000000520 0.000000165 30 6 0.000000363 0.000000300 0.000000078 31 6 0.000000247 0.000000168 -0.000000018 32 1 -0.000000568 0.000000468 0.000000888 33 1 -0.000000283 0.000000309 0.000000425 34 1 0.000000111 0.000000130 0.000000004 35 1 0.000000121 -0.000000228 -0.000000333 36 1 -0.000000319 -0.000000789 -0.000000621 37 1 -0.000000518 -0.000000733 -0.000000365 38 1 -0.000000606 -0.000000633 -0.000000200 39 1 0.000000076 0.000000119 0.000000080 40 1 0.000000137 0.000000022 -0.000000041 41 1 0.000000434 0.000000542 0.000000267 42 1 0.000000637 0.000000651 0.000000247 43 1 0.000000331 0.000000232 0.000000006 44 1 -0.000000271 -0.000000130 0.000000053 45 1 -0.000000360 -0.000000158 0.000000035 46 1 0.000000585 0.000000073 -0.000000317 47 1 0.000000583 -0.000000186 -0.000000593 48 1 0.000000626 0.000000048 -0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000888 RMS 0.000000372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000072 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= 3.18D-12 DEPred=-2.66D-12 R=-1.20D+00 Trust test=-1.20D+00 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.20756142D-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= 2.32132173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 -0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20805 -0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85277 0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91267 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 -0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88258 A30 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 0.00000 0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 0.00000 0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 -0.00000 0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 -0.00000 0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 0.00000 0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 -0.00000 0.00000 0.00000 0.00000 2.09074 A55 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A58 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A59 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0.00000 2.12373 A78 2.07881 -0.00000 0.00000 0.00000 0.00000 2.07881 A79 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A80 2.08037 -0.00000 0.00000 -0.00000 -0.00000 2.08037 A81 2.07909 0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05299 -0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A84 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 A85 3.14369 -0.00000 0.00000 -0.00000 -0.00000 3.14369 D1 -0.00060 -0.00000 0.00000 0.00000 0.00000 -0.00060 D2 3.11414 -0.00000 0.00000 -0.00001 -0.00001 3.11414 D3 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11223 0.00000 0.00000 -0.00000 -0.00000 -3.11223 D5 1.22001 0.00000 0.00000 -0.00001 -0.00001 1.22001 D6 -0.89178 -0.00000 0.00000 -0.00001 -0.00001 -0.89179 D7 -2.98790 -0.00000 0.00000 -0.00001 -0.00001 -2.98791 D8 0.00233 0.00000 0.00000 0.00000 0.00000 0.00234 D9 3.11247 -0.00000 0.00000 -0.00001 -0.00001 3.11246 D10 -0.00367 -0.00000 0.00000 -0.00001 -0.00001 -0.00368 D11 -3.13854 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0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.636927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972967 7.928168 6.664825 2 9 0 -2.016159 10.804532 2.820274 3 9 0 2.344714 9.414212 -0.075986 4 8 0 1.087810 8.427460 4.442846 5 7 0 1.127883 11.183896 5.098883 6 7 0 2.113233 10.903715 5.981259 7 7 0 2.743767 12.571407 4.596210 8 7 0 -0.486062 7.382814 6.488526 9 7 0 3.760073 4.253390 12.002154 10 6 0 3.054954 11.758959 5.639486 11 6 0 1.526764 12.177195 4.283539 12 6 0 -0.105708 10.428693 5.104396 13 6 0 -0.056835 9.192876 4.166628 14 6 0 -1.345902 8.330535 4.365784 15 6 0 -1.351051 7.105488 3.440789 16 6 0 -1.469464 7.876121 5.796969 17 6 0 -2.189812 7.236928 8.030560 18 6 0 -0.870092 7.019969 7.764920 19 6 0 2.981426 4.724963 11.288180 20 6 0 0.124257 6.439278 8.684708 21 6 0 -0.111612 6.383485 10.062076 22 6 0 0.818860 5.820896 10.917622 23 6 0 2.013457 5.308029 10.404198 24 6 0 2.264040 5.367424 9.031251 25 6 0 1.324922 5.929195 8.183009 26 6 0 0.055924 9.654896 2.717217 27 6 0 1.166430 9.314368 1.949496 28 6 0 1.262900 9.758371 0.642228 29 6 0 0.289375 10.541634 0.048761 30 6 0 -0.823599 10.889383 0.803621 31 6 0 -0.916906 10.443670 2.108421 32 1 0 3.998589 11.804212 6.164356 33 1 0 0.904380 12.576034 3.495492 34 1 0 0.953493 8.014718 5.316067 35 1 0 -2.208359 8.957953 4.130511 36 1 0 -2.739678 7.013012 8.931698 37 1 0 -1.023560 6.799185 10.475473 38 1 0 0.630499 5.783451 11.984215 39 1 0 3.191795 4.971326 8.635021 40 1 0 1.514516 5.971180 7.117724 41 1 0 1.950149 8.707137 2.381127 42 1 0 0.405453 10.868378 -0.977352 43 1 0 -1.620074 11.500003 0.395495 44 1 0 -0.926479 11.086856 4.818659 45 1 0 -0.258441 10.105051 6.133486 46 1 0 -0.459473 6.501174 3.614675 47 1 0 -2.233461 6.489543 3.626988 48 1 0 -1.363331 7.411845 2.393478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895868 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655791 4.232946 4.793050 0.000000 5 N 5.465246 3.901407 5.602833 2.833714 0.000000 6 N 5.932164 5.201302 6.241989 3.090316 1.352037 7 N 7.649829 5.378911 5.653011 4.465200 2.188366 8 N 2.552095 5.244562 7.431870 2.784450 4.357081 9 N 9.344779 12.672380 13.210556 9.039192 10.129930 10 C 7.215408 5.880057 6.218433 4.049753 2.082439 11 C 6.631163 4.071565 5.225761 3.778700 1.345561 12 C 4.112024 3.001381 5.819802 2.422203 1.446413 13 C 4.042808 2.872117 4.880184 1.404411 2.497362 14 C 2.845142 2.993076 5.875740 2.436860 3.846910 15 C 3.701597 3.809244 5.599696 2.949537 5.052505 16 C 1.736779 4.211316 7.169748 2.945721 4.263205 17 C 1.719411 6.317043 9.540366 5.003186 5.931306 18 C 2.541086 6.331343 8.806088 4.104946 5.332724 19 C 8.190892 11.560382 12.310107 8.009548 9.135690 20 C 3.986166 7.617638 9.514748 4.782750 6.031320 21 C 4.702628 8.695784 10.862742 6.098541 7.015239 22 C 6.074934 9.921744 11.666172 6.984929 7.919279 23 C 6.761099 10.196335 11.260761 6.791568 7.965954 24 C 6.291551 9.298305 9.966182 5.639220 7.112364 25 C 4.977210 7.980643 9.021991 4.504039 6.096108 26 C 5.266818 2.371879 3.619181 2.355670 3.026429 27 C 6.425767 3.620458 2.345400 2.647561 3.662685 28 C 7.587087 4.073153 1.343353 4.030717 4.681040 29 C 7.825943 3.614677 2.347564 4.941175 5.159393 30 C 6.909580 2.344417 3.603893 4.791503 4.726976 31 C 5.596066 1.358424 4.058273 3.678794 3.697562 32 H 7.992295 6.954094 6.883986 4.778984 3.124255 33 H 6.832360 3.481908 4.982683 4.259318 2.135149 34 H 4.152557 4.778167 5.741804 0.975147 3.181394 35 H 2.840392 2.272338 6.215566 3.353163 4.125904 36 H 2.455737 7.228320 10.618624 6.066310 6.858920 37 H 4.426717 8.696558 11.380550 6.595586 7.263753 38 H 6.773529 10.779326 12.710996 8.004509 8.764702 39 H 7.115396 9.744760 9.815214 5.826315 7.440432 40 H 4.916545 7.368516 8.018302 3.656550 5.603357 41 H 6.572209 4.508162 2.587092 2.252228 3.767845 42 H 8.857845 4.504469 2.586076 5.983497 6.127160 43 H 7.341173 2.553452 4.504704 5.757969 5.456469 44 H 4.192106 2.293611 6.120130 3.357228 2.075656 45 H 3.519913 3.815262 6.768398 2.735867 2.038678 46 H 4.202068 4.644699 5.474507 2.605864 5.162408 47 H 3.441651 4.395127 6.574602 3.930901 5.958361 48 H 4.593682 3.481187 4.884396 3.352532 5.268181 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405723 6.397980 0.000000 9 N 9.120859 11.183483 7.630402 0.000000 10 C 1.317228 1.358431 5.693005 9.864801 0.000000 11 C 2.201806 1.316914 5.647966 11.285006 2.085397 12 C 2.432742 3.601248 3.367174 10.032830 3.470694 13 C 3.305912 4.409351 2.975193 10.018122 4.293871 14 C 4.603980 5.896056 2.478616 10.050286 5.722232 15 C 5.734264 6.926673 3.180223 10.370873 6.775098 16 C 4.694253 6.421748 1.299493 8.886875 5.964193 17 C 6.013416 8.036892 2.302589 7.750883 7.326226 18 C 5.212020 7.342967 1.381418 6.859048 6.510106 19 C 8.191101 10.315310 6.490325 1.156906 9.021655 20 C 5.585326 7.821807 2.466975 5.385416 6.794217 21 C 6.483478 8.736090 3.729495 4.826090 7.647364 22 C 7.202647 9.446423 4.874351 3.504856 8.253449 23 C 7.133305 9.328598 5.087712 2.591600 8.087132 24 C 6.322635 8.473317 4.253270 3.507912 7.278828 25 C 5.496816 7.680965 2.874707 4.829508 6.591560 26 C 4.055372 4.388752 4.436088 11.362527 4.686248 27 C 4.435941 4.483457 5.202348 11.549736 4.812336 28 C 5.526313 5.073471 6.548385 12.868124 5.673306 29 C 6.217081 5.551874 7.214570 13.945299 6.355039 30 C 5.952573 5.471657 6.687907 13.800492 6.259786 31 C 4.938852 4.910894 5.360950 12.572973 5.474859 32 H 2.097375 2.149941 6.306024 9.547339 1.080732 33 H 3.230637 2.143582 6.153138 12.238655 3.144724 34 H 3.183360 4.948402 1.961194 8.168736 4.305819 35 H 5.087968 6.147966 3.317771 10.941565 6.150212 36 H 6.884287 8.930867 3.344343 7.699998 8.181714 37 H 6.847233 9.059637 4.065128 5.629829 8.038682 38 H 8.028144 10.253042 5.831575 3.483624 9.046561 39 H 6.587791 8.618234 4.893806 3.489406 7.420507 40 H 5.097050 7.171616 2.528025 5.643667 6.168997 41 H 4.220486 4.524268 4.955772 10.755270 4.599034 42 H 7.165195 6.279538 8.287538 14.949217 7.183003 43 H 6.744917 6.151180 7.440582 14.702853 7.030106 44 H 3.259606 3.965360 4.086851 10.966431 4.120350 45 H 2.507165 4.178443 2.754712 9.210409 3.736046 46 H 5.621557 6.933389 3.006163 9.654372 6.640434 47 H 6.627312 7.918413 3.469833 10.538796 7.732027 48 H 6.095229 6.952794 4.188062 11.338066 6.996800 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380475 1.552108 0.000000 14 C 4.801641 2.546742 1.563646 0.000000 15 C 5.891881 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975754 2.527326 1.506669 2.481830 17 C 7.229062 4.805548 4.827556 3.916472 4.667633 18 C 6.667976 4.391135 4.281427 3.673977 4.351637 19 C 10.330382 8.961144 8.939227 8.924432 9.274632 20 C 7.366207 5.365348 5.294162 4.938758 5.488083 21 C 8.345229 6.398620 6.530849 6.145098 6.774876 22 C 9.214918 7.475307 7.596908 7.342416 7.890610 23 C 9.213293 7.668113 7.634489 7.542101 7.939763 24 C 8.334106 6.830252 6.609471 6.601386 6.880626 25 C 7.367775 5.636492 5.356508 5.241273 5.570740 26 C 3.313416 2.514659 1.525440 2.537088 3.000436 27 C 3.711249 3.579587 2.535116 3.621903 3.666172 28 C 4.379439 4.715227 3.805638 4.765441 4.658591 29 C 4.705267 5.072307 4.346935 5.118572 5.099407 30 C 4.392322 4.384549 3.843941 4.416956 4.642276 31 C 3.702400 3.103890 2.557425 3.121708 3.620379 32 H 3.128339 4.456548 5.220771 6.623056 7.623285 33 H 1.080486 2.867041 3.580519 4.883179 5.917503 34 H 4.326773 2.644614 1.931328 2.507986 3.107135 35 H 4.933364 2.744571 2.164613 1.092171 2.154604 36 H 8.153324 5.766534 5.886879 4.952379 5.664531 37 H 8.588782 6.547079 6.816585 6.306920 7.048961 38 H 10.049063 8.333798 8.556359 8.272503 8.869299 39 H 8.580925 7.288463 6.952813 7.078232 7.223028 40 H 6.822563 5.152478 4.642998 4.617545 4.797706 41 H 3.979915 3.821845 2.729824 3.865830 3.819174 42 H 5.536001 6.119008 5.429691 6.169034 6.063383 43 H 5.047579 5.061102 4.689136 5.087621 5.353312 44 H 2.737442 1.090178 2.183709 2.824591 4.234393 45 H 3.301975 1.089541 2.177438 2.730613 4.176337 46 H 6.050597 4.215427 2.777054 2.167137 1.091028 47 H 6.849798 4.714549 3.512396 2.173208 1.092111 48 H 5.885026 4.246417 2.832501 2.175841 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607856 5.702158 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718354 3.028917 2.501466 3.717648 1.398531 22 C 5.973396 4.403678 3.772250 2.452564 2.418837 23 C 6.320791 5.198296 4.267480 1.434696 2.793823 24 C 5.540144 4.932872 3.762616 2.453798 2.418188 25 C 4.158401 3.753234 2.486498 3.719713 1.397671 26 C 3.869847 6.254719 5.768851 10.311363 6.779072 27 C 4.880527 7.249790 6.575016 10.562569 7.396983 28 C 6.130256 8.536179 7.923461 11.900623 8.774644 29 C 6.575741 8.987579 8.560701 12.938521 9.562227 30 C 5.867744 8.211919 7.964559 12.743793 9.100187 31 C 4.528026 6.853847 6.612103 11.496459 7.769603 32 H 6.742735 7.914487 7.011051 8.797952 7.081324 33 H 5.746400 7.658128 7.228182 11.255195 8.074425 34 H 2.474106 4.225376 3.211210 7.113447 3.810170 35 H 2.119766 4.262940 4.330781 9.802259 5.703116 36 H 3.490691 1.079139 2.203809 6.596909 2.931262 37 H 4.821516 2.743968 2.723857 4.582881 2.157279 38 H 6.860840 5.069334 4.645773 2.670528 3.401931 39 H 6.182209 5.870266 4.631732 2.672864 3.401050 40 H 3.778535 4.019631 2.684245 4.593210 2.146479 41 H 4.904316 7.156597 6.307576 9.811056 6.943501 42 H 7.639394 10.053124 9.636627 13.957809 10.632563 43 H 6.506237 8.763140 8.656881 13.628116 9.867355 44 H 3.400109 5.170519 5.022270 9.879276 6.135989 45 H 2.558896 3.944010 3.543080 8.124835 4.482531 46 H 2.770012 4.799526 4.202653 8.595196 5.103902 47 H 2.686095 4.466759 4.388919 9.434121 5.580492 48 H 3.436650 5.700031 5.408256 10.257288 6.537460 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781852 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042211 9.084507 9.045267 7.945138 6.735435 27 C 8.719944 9.630807 9.394158 8.181343 7.095153 28 C 10.100133 11.012929 10.754764 9.521471 8.457530 29 C 10.849769 11.861613 11.730224 10.552577 9.408132 30 C 10.321290 11.431546 11.461740 10.378798 9.147402 31 C 8.966283 10.098760 10.187333 9.154904 7.893472 32 H 7.840297 8.276731 8.007334 7.256720 6.763082 33 H 9.082947 10.036294 10.088814 9.190068 8.144331 34 H 5.130300 6.017342 5.859929 4.746398 3.564649 35 H 6.797625 8.066601 8.396715 7.543971 6.170915 36 H 2.929299 4.245967 5.259992 5.268308 4.272724 37 H 1.084137 2.132383 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285360 9.081957 8.713645 7.448245 6.462948 42 H 11.926885 12.928201 12.768823 11.570954 10.447639 43 H 11.040698 12.203107 12.317355 11.281452 10.017598 44 H 7.090778 8.244628 8.557821 7.786992 6.556609 45 H 5.413449 6.511721 6.812629 6.099595 4.913792 46 H 6.457852 7.445130 7.323702 6.167837 4.937703 47 H 6.776714 7.932030 8.084730 7.119882 5.808047 48 H 7.837839 8.941706 8.944293 7.835656 6.553138 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.661001 5.655572 6.493332 7.263117 7.268279 33 H 3.139846 3.619010 4.026025 4.049317 3.616196 34 H 3.201536 3.615001 4.998082 5.879700 5.637723 35 H 2.758642 4.033988 4.985823 5.040576 4.088543 36 H 7.308537 8.324966 9.605881 10.026610 9.206696 37 H 8.337319 9.155025 10.520332 11.155539 10.503067 38 H 10.059596 10.651300 12.034974 12.853472 12.377020 39 H 8.172510 8.225592 9.514262 10.638432 10.605546 40 H 5.921293 6.165116 7.505876 8.506484 8.338069 41 H 2.144597 1.081320 2.145035 3.400513 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726111 3.969140 4.899065 4.952525 4.021208 45 H 3.460109 4.490123 5.708641 6.124916 5.416830 46 H 3.319190 3.651087 4.734061 5.440756 5.224077 47 H 4.011038 4.727883 5.640795 5.965556 5.414583 48 H 2.674017 3.196311 3.933211 4.245552 3.861635 31 32 33 34 35 31 C 0.000000 32 H 6.516423 0.000000 33 H 3.128582 4.158445 0.000000 34 H 4.437025 4.934822 4.911466 0.000000 35 H 2.822066 7.124880 4.814863 3.506072 0.000000 36 H 7.851689 8.718832 8.589453 5.264572 5.207350 37 H 9.126949 8.298072 9.263318 5.657361 6.806068 38 H 11.029208 9.025761 10.875321 7.038969 8.934050 39 H 9.456451 7.310502 9.459313 5.028686 8.083654 40 H 7.141995 6.411223 7.557573 2.781504 5.630635 41 H 3.363022 5.301018 4.159784 3.175946 4.518456 42 H 3.383933 8.049248 4.813662 6.931871 6.047479 43 H 2.131760 8.058639 4.140132 6.556103 4.556144 44 H 2.785529 5.155753 2.705636 3.635896 2.578564 45 H 4.092602 4.583711 3.796962 2.550774 3.021577 46 H 4.245152 7.382235 6.227216 2.679930 3.059485 47 H 4.435593 8.574520 6.848994 3.916098 2.519368 48 H 3.077745 7.890664 5.746807 3.777916 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318194 0.000000 38 H 4.710391 2.458441 0.000000 39 H 6.280037 4.949500 4.293819 0.000000 40 H 4.740683 4.289743 4.949693 2.472885 0.000000 41 H 8.232528 8.831854 10.124659 7.389800 5.487311 42 H 11.088055 12.237957 13.925134 11.616223 9.525903 43 H 9.708417 11.138198 13.116497 11.561466 9.251048 44 H 6.066382 7.098809 9.049612 8.302078 6.116722 45 H 4.852549 5.510626 7.327856 6.672101 4.604452 46 H 5.807930 6.890396 8.470678 6.393439 4.055722 47 H 5.354458 6.961428 8.862510 7.537823 5.147938 48 H 6.693408 8.112301 9.930219 8.103219 5.716294 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458656 5.951094 4.496237 0.000000 45 H 4.572989 7.182440 6.060073 1.771719 0.000000 46 H 3.492018 6.395879 6.057920 4.764047 4.401449 47 H 4.896171 6.880263 5.993622 4.925807 4.822358 48 H 3.557680 5.141859 4.557509 4.424708 4.739387 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308876 0.0724181 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5219054388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000008 -0.000018 0.000020 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2791 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000141 -0.000000519 -0.000000549 2 9 0.000000133 -0.000000118 -0.000000103 3 9 0.000000655 0.000000873 0.000000449 4 8 -0.000000041 0.000000348 0.000000001 5 7 0.000000090 -0.000000072 0.000000207 6 7 -0.000000590 0.000000199 0.000000472 7 7 -0.000000638 0.000000465 0.000000577 8 7 0.000000180 -0.000000375 -0.000000026 9 7 -0.000000358 -0.000000263 0.000000163 10 6 -0.000000622 0.000000235 0.000000842 11 6 -0.000000179 0.000000773 0.000000692 12 6 -0.000000451 -0.000000037 0.000000251 13 6 0.000000485 -0.000000007 -0.000000180 14 6 0.000000019 -0.000000442 -0.000000308 15 6 0.000000779 0.000000009 -0.000000448 16 6 -0.000000170 -0.000000060 -0.000000478 17 6 -0.000000218 -0.000000696 -0.000000423 18 6 -0.000000173 -0.000000310 -0.000000426 19 6 -0.000000335 -0.000000058 -0.000000043 20 6 -0.000000147 -0.000000392 -0.000000135 21 6 -0.000000383 -0.000000384 -0.000000394 22 6 -0.000000280 -0.000000556 -0.000000132 23 6 -0.000000424 -0.000000223 -0.000000116 24 6 0.000000039 -0.000000151 0.000000075 25 6 -0.000000238 -0.000000137 -0.000000056 26 6 0.000000143 0.000000286 0.000000082 27 6 0.000000342 0.000000569 0.000000163 28 6 0.000000718 0.000000524 0.000000177 29 6 0.000000463 0.000000569 0.000000304 30 6 0.000000347 0.000000316 -0.000000019 31 6 0.000000227 0.000000067 0.000000113 32 1 -0.000000573 0.000000448 0.000000866 33 1 -0.000000328 0.000000170 0.000000561 34 1 0.000000014 0.000000025 0.000000184 35 1 0.000000192 -0.000000252 -0.000000386 36 1 -0.000000298 -0.000000827 -0.000000599 37 1 -0.000000531 -0.000000659 -0.000000433 38 1 -0.000000566 -0.000000605 -0.000000272 39 1 -0.000000043 0.000000080 0.000000111 40 1 0.000000072 0.000000015 -0.000000130 41 1 0.000000449 0.000000505 0.000000229 42 1 0.000000646 0.000000648 0.000000208 43 1 0.000000379 0.000000204 -0.000000032 44 1 -0.000000274 -0.000000098 0.000000089 45 1 -0.000000243 -0.000000084 0.000000093 46 1 0.000000488 0.000000065 -0.000000340 47 1 0.000000494 -0.000000196 -0.000000574 48 1 0.000000609 0.000000126 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000873 RMS 0.000000384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000089 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= 5.91D-11 DEPred=-4.64D-11 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.38334583D-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: 0.46728 0.53272 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.031368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972954 7.928193 6.664832 2 9 0 -2.016158 10.804523 2.820275 3 9 0 2.344723 9.414222 -0.075984 4 8 0 1.087819 8.427462 4.442847 5 7 0 1.127875 11.183909 5.098874 6 7 0 2.113241 10.903733 5.981234 7 7 0 2.743729 12.571453 4.596197 8 7 0 -0.486057 7.382806 6.488527 9 7 0 3.760050 4.253345 12.002155 10 6 0 3.054943 11.758998 5.639459 11 6 0 1.526728 12.177226 4.283538 12 6 0 -0.105707 10.428690 5.104397 13 6 0 -0.056828 9.192874 4.166629 14 6 0 -1.345892 8.330528 4.365783 15 6 0 -1.351031 7.105477 3.440793 16 6 0 -1.469456 7.876121 5.796971 17 6 0 -2.189803 7.236950 8.030568 18 6 0 -0.870087 7.019974 7.764924 19 6 0 2.981409 4.724928 11.288181 20 6 0 0.124257 6.439273 8.684712 21 6 0 -0.111600 6.383508 10.062083 22 6 0 0.818867 5.820909 10.917628 23 6 0 2.013446 5.308005 10.404201 24 6 0 2.264018 5.367374 9.031250 25 6 0 1.324906 5.929155 8.183009 26 6 0 0.055929 9.654895 2.717218 27 6 0 1.166437 9.314373 1.949497 28 6 0 1.262907 9.758376 0.642229 29 6 0 0.289379 10.541635 0.048762 30 6 0 -0.823597 10.889379 0.803622 31 6 0 -0.916903 10.443665 2.108421 32 1 0 3.998584 11.804258 6.164317 33 1 0 0.904327 12.576064 3.495505 34 1 0 0.953501 8.014716 5.316066 35 1 0 -2.208351 8.957940 4.130504 36 1 0 -2.739668 7.013045 8.931709 37 1 0 -1.023534 6.799236 10.475481 38 1 0 0.630515 5.783483 11.984224 39 1 0 3.191759 4.971247 8.635017 40 1 0 1.514490 5.971120 7.117721 41 1 0 1.950159 8.707144 2.381129 42 1 0 0.405456 10.868380 -0.977350 43 1 0 -1.620075 11.499995 0.395495 44 1 0 -0.926488 11.086844 4.818668 45 1 0 -0.258426 10.105046 6.133489 46 1 0 -0.459453 6.501166 3.614687 47 1 0 -2.233441 6.489531 3.626989 48 1 0 -1.363305 7.411832 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895851 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655788 4.232946 4.793051 0.000000 5 N 5.465228 3.901396 5.602826 2.833721 0.000000 6 N 5.932160 5.201292 6.241964 3.090314 1.352036 7 N 7.649809 5.378891 5.653015 4.465223 2.188366 8 N 2.552095 5.244562 7.431875 2.784456 4.357097 9 N 9.344777 12.672389 13.210574 9.039204 10.129973 10 C 7.215400 5.880042 6.218414 4.049764 2.082438 11 C 6.631137 4.071547 5.225776 3.778723 1.345561 12 C 4.112001 3.001381 5.819802 2.422203 1.446413 13 C 4.042800 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701611 3.809249 5.599699 2.949533 5.052506 16 C 1.736779 4.211311 7.169749 2.945723 4.263207 17 C 1.719411 6.317032 9.540368 5.003186 5.931299 18 C 2.541085 6.331339 8.806092 4.104949 5.332732 19 C 8.190891 11.560389 12.310122 8.009559 9.135730 20 C 3.986165 7.617638 9.514756 4.782757 6.031339 21 C 4.702628 8.695775 10.862741 6.098538 7.015240 22 C 6.074934 9.921739 11.666175 6.984930 7.919291 23 C 6.761098 10.196340 11.260774 6.791578 7.965989 24 C 6.291550 9.298318 9.966204 5.639240 7.112418 25 C 4.977209 7.980654 9.022011 4.504060 6.096159 26 C 5.266810 2.371879 3.619182 2.355671 3.026423 27 C 6.425763 3.620458 2.345400 2.647562 3.662680 28 C 7.587083 4.073153 1.343353 4.030718 4.681032 29 C 7.825936 3.614677 2.347564 4.941176 5.159382 30 C 6.909569 2.344417 3.603893 4.791504 4.726964 31 C 5.596055 1.358424 4.058273 3.678794 3.697552 32 H 7.992292 6.954079 6.883958 4.778992 3.124255 33 H 6.832324 3.481885 4.982721 4.259346 2.135149 34 H 4.152554 4.778166 5.741804 0.975147 3.181409 35 H 2.840390 2.272336 6.215562 3.353163 4.125904 36 H 2.455738 7.228306 10.618626 6.066310 6.858909 37 H 4.426717 8.696540 11.380541 6.595574 7.263733 38 H 6.773529 10.779317 12.710994 8.004505 8.764703 39 H 7.115395 9.744780 9.815245 5.826343 7.440504 40 H 4.916542 7.368535 8.018331 3.656585 5.603426 41 H 6.572208 4.508162 2.587091 2.252229 3.767845 42 H 8.857839 4.504470 2.586076 5.983497 6.127149 43 H 7.341161 2.553453 4.504704 5.757969 5.456456 44 H 4.192067 2.293614 6.120139 3.357229 2.075655 45 H 3.519897 3.815269 6.768395 2.735860 2.038678 46 H 4.202080 4.644707 5.474518 2.605862 5.162413 47 H 3.441674 4.395129 6.574603 3.930900 5.958363 48 H 4.593695 3.481196 4.884393 3.352523 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405749 6.398006 0.000000 9 N 9.120918 11.183562 7.630403 0.000000 10 C 1.317228 1.358431 5.693035 9.864882 0.000000 11 C 2.201806 1.316914 5.647985 11.285064 2.085397 12 C 2.432743 3.601248 3.367179 10.032848 3.470694 13 C 3.305908 4.409358 2.975197 10.018133 4.293872 14 C 4.603984 5.896061 2.478615 10.050286 5.722237 15 C 5.734263 6.926681 3.180215 10.370859 6.775101 16 C 4.694263 6.421754 1.299494 8.886875 5.964204 17 C 6.013423 8.036888 2.302590 7.750881 7.326232 18 C 5.212042 7.342984 1.381418 6.859047 6.510131 19 C 8.191157 10.315382 6.490325 1.156906 9.021730 20 C 5.585361 7.821842 2.466975 5.385415 6.794258 21 C 6.483494 8.736102 3.729493 4.826090 7.647384 22 C 7.202673 9.446451 4.874350 3.504855 8.253484 23 C 7.133356 9.328660 5.087712 2.591600 8.087198 24 C 6.322706 8.473404 4.253272 3.507912 7.278919 25 C 5.496882 7.681042 2.874709 4.829508 6.591641 26 C 4.055357 4.388751 4.436091 11.362540 4.686237 27 C 4.435922 4.483463 5.202353 11.549751 4.812324 28 C 5.526290 5.073470 6.548389 12.868139 5.673287 29 C 6.217058 5.551861 7.214573 13.945313 6.355015 30 C 5.952553 5.471638 6.687909 13.800504 6.259763 31 C 4.938837 4.910880 5.360952 12.572984 5.474842 32 H 2.097375 2.149941 6.306057 9.547437 1.080732 33 H 3.230636 2.143582 6.153152 12.238705 3.144724 34 H 3.183373 4.948432 1.961199 8.168746 4.305843 35 H 5.087973 6.147963 3.317773 10.941568 6.150214 36 H 6.884293 8.930857 3.344343 7.699995 8.181717 37 H 6.847227 9.059621 4.065125 5.629829 8.038676 38 H 8.028158 10.253056 5.831574 3.483624 9.046583 39 H 6.587880 8.618349 4.893809 3.489406 7.420623 40 H 5.097134 7.171716 2.528028 5.643668 6.169099 41 H 4.220469 4.524286 4.955778 10.755286 4.599030 42 H 7.165171 6.279523 8.287541 14.949233 7.182976 43 H 6.744898 6.151155 7.440583 14.702865 7.030081 44 H 3.259607 3.965356 4.086845 10.966441 4.120349 45 H 2.507167 4.178441 2.754715 9.210418 3.736046 46 H 5.621557 6.933406 3.006152 9.654353 6.640443 47 H 6.627315 7.918420 3.469826 10.538780 7.732032 48 H 6.095220 6.952796 4.188054 11.338051 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380484 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891889 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975749 2.527325 1.506669 2.481832 17 C 7.229050 4.805532 4.827552 3.916472 4.667639 18 C 6.667984 4.391130 4.281427 3.673976 4.351634 19 C 10.330434 8.961159 8.939236 8.924432 9.274619 20 C 7.366231 5.365350 5.294165 4.938758 5.488077 21 C 8.345230 6.398608 6.530844 6.145095 6.774873 22 C 9.214933 7.475302 7.596907 7.342414 7.890604 23 C 9.213338 7.668125 7.634497 7.542101 7.939751 24 C 8.334174 6.830278 6.609488 6.601387 6.880610 25 C 7.367835 5.636516 5.356525 5.241275 5.570725 26 C 3.313421 2.514659 1.525440 2.537088 3.000439 27 C 3.711264 3.579588 2.535115 3.621903 3.666174 28 C 4.379448 4.715227 3.805638 4.765442 4.658595 29 C 4.705265 5.072307 4.346935 5.118572 5.099412 30 C 4.392311 4.384549 3.843940 4.416956 4.642281 31 C 3.702391 3.103891 2.557425 3.121708 3.620384 32 H 3.128339 4.456548 5.220771 6.623062 7.623287 33 H 1.080486 2.867040 3.580530 4.883180 5.917513 34 H 4.326799 2.644617 1.931328 2.507984 3.107126 35 H 4.933359 2.744574 2.164613 1.092171 2.154604 36 H 8.153306 5.766516 5.886874 4.952379 5.664540 37 H 8.588758 6.547051 6.816571 6.306915 7.048962 38 H 10.049065 8.333786 8.556353 8.272500 8.869295 39 H 8.581016 7.288501 6.952838 7.078235 7.223008 40 H 6.822645 5.152518 4.643026 4.617548 4.797684 41 H 3.979940 3.821845 2.729824 3.865830 3.819174 42 H 5.535998 6.119009 5.429691 6.169034 6.063388 43 H 5.047562 5.061103 4.689136 5.087621 5.353318 44 H 2.737437 1.090178 2.183709 2.824586 4.234390 45 H 3.301973 1.089541 2.177438 2.730619 4.176339 46 H 6.050614 4.215427 2.777056 2.167137 1.091028 47 H 6.849803 4.714549 3.512396 2.173208 1.092111 48 H 5.885030 4.246416 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718353 3.028918 2.501466 3.717648 1.398531 22 C 5.973395 4.403678 3.772249 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540145 4.932870 3.762616 2.453798 2.418188 25 C 4.158402 3.753231 2.486498 3.719713 1.397670 26 C 3.869847 6.254715 5.768852 10.311373 6.779076 27 C 4.880528 7.249790 6.575019 10.562582 7.396989 28 C 6.130257 8.536179 7.923464 11.900636 8.774651 29 C 6.575741 8.987576 8.560702 12.938534 9.562231 30 C 5.867741 8.211913 7.964558 12.743803 9.100190 31 C 4.528023 6.853840 6.612101 11.496468 7.769605 32 H 6.742749 7.914501 7.011082 8.798043 7.081374 33 H 5.746395 7.658105 7.228183 11.255239 8.074440 34 H 2.474106 4.225376 3.211213 7.113458 3.810176 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490691 1.079139 2.203808 6.596905 2.931261 37 H 4.821513 2.743970 2.723856 4.582882 2.157279 38 H 6.860839 5.069334 4.645773 2.670527 3.401931 39 H 6.182211 5.870263 4.631731 2.672864 3.401049 40 H 3.778537 4.019627 2.684244 4.593211 2.146479 41 H 4.904319 7.156600 6.307581 9.811071 6.943509 42 H 7.639393 10.053121 9.636628 13.957822 10.632568 43 H 6.506235 8.763132 8.656879 13.628126 9.867356 44 H 3.400093 5.170488 5.022254 9.879283 6.135982 45 H 2.558895 3.943995 3.543074 8.124842 4.482530 46 H 2.770013 4.799531 4.202648 8.595177 5.103891 47 H 2.686099 4.466772 4.388919 9.434106 5.580487 48 H 3.436651 5.700037 5.408253 10.257274 6.537452 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042206 9.084506 9.045276 7.945156 6.735451 27 C 8.719942 9.630808 9.394169 8.181364 7.095173 28 C 10.100131 11.012931 10.754775 9.521491 8.457549 29 C 10.849765 11.861613 11.730234 10.552596 9.408148 30 C 10.321285 11.431544 11.461748 10.378814 9.147417 31 C 8.966277 10.098757 10.187340 9.154920 7.893486 32 H 7.840327 8.276777 8.007415 7.256825 6.763173 33 H 9.082941 10.036301 10.088850 9.190128 8.144383 34 H 5.130298 6.017343 5.859939 4.746417 3.564669 35 H 6.797624 8.066602 8.396717 7.543975 6.170918 36 H 2.929301 4.245967 5.259989 5.268303 4.272719 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285360 9.081960 8.713658 7.448268 6.462970 42 H 11.926882 12.928201 12.768833 11.570973 10.447656 43 H 11.040691 12.203104 12.317362 11.281467 10.017611 44 H 7.090755 8.244613 8.557824 7.787009 6.556624 45 H 5.413433 6.511711 6.812634 6.099613 4.913810 46 H 6.457845 7.445119 7.323685 6.167815 4.937681 47 H 6.776717 7.932028 8.084717 7.119861 5.808027 48 H 7.837835 8.941699 8.944280 7.835640 6.553123 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660987 5.655554 6.493306 7.263087 7.268252 33 H 3.139862 3.619043 4.026056 4.049333 3.616195 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758639 4.033985 4.985819 5.040572 4.088539 36 H 7.308532 8.324966 9.605880 10.026606 9.206688 37 H 8.337306 9.155014 10.520321 11.155526 10.503052 38 H 10.059591 10.651297 12.034971 12.853468 12.377014 39 H 8.172535 8.225621 9.514291 10.638459 10.605571 40 H 5.921319 6.165145 7.505904 8.506509 8.338092 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969148 4.899074 4.952534 4.021216 45 H 3.460110 4.490121 5.708640 6.124917 5.416833 46 H 3.319199 3.651097 4.734073 5.440768 5.224089 47 H 4.011039 4.727884 5.640797 5.965557 5.414584 48 H 2.674017 3.196307 3.933210 4.245556 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516404 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934844 4.911492 0.000000 35 H 2.822063 7.124883 4.814853 3.506072 0.000000 36 H 7.851681 8.718843 8.589424 5.264572 5.207349 37 H 9.126934 8.298075 9.263285 5.657351 6.806065 38 H 11.029201 9.025793 10.875315 7.038966 8.934050 39 H 9.456475 7.310634 9.459396 5.028712 8.083659 40 H 7.142017 6.411334 7.557647 2.781538 5.630639 41 H 3.363022 5.301007 4.159824 3.175947 4.518454 42 H 3.383933 8.049214 4.813677 6.931871 6.047474 43 H 2.131760 8.058611 4.140119 6.556103 4.556140 44 H 2.785536 5.155753 2.705628 3.635895 2.578561 45 H 4.092606 4.583712 3.796958 2.550770 3.021590 46 H 4.245161 7.382242 6.227238 2.679919 3.059485 47 H 4.435594 8.574526 6.848997 3.916092 2.519365 48 H 3.077750 7.890657 5.746817 3.777904 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318202 0.000000 38 H 4.710393 2.458442 0.000000 39 H 6.280031 4.949500 4.293819 0.000000 40 H 4.740677 4.289742 4.949693 2.472886 0.000000 41 H 8.232531 8.831846 10.124657 7.389832 5.487344 42 H 11.088051 12.237944 13.925129 11.616250 9.525927 43 H 9.708407 11.138183 13.116489 11.561489 9.251069 44 H 6.066347 7.098769 9.049590 8.302108 6.116751 45 H 4.852532 5.510595 7.327838 6.672130 4.604485 46 H 5.807937 6.890394 8.470670 6.393412 4.055694 47 H 5.354474 6.961439 8.862512 7.537794 5.147907 48 H 6.693416 8.112301 9.930215 8.103198 5.716274 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951104 4.496245 0.000000 45 H 4.572984 7.182440 6.060078 1.771719 0.000000 46 H 3.492025 6.395892 6.057931 4.764046 4.401446 47 H 4.896171 6.880264 5.993624 4.925801 4.822362 48 H 3.557672 5.141863 4.557518 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5211851501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000006 0.000009 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2258. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2716 2646. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000028 -0.000000624 -0.000000546 2 9 0.000000068 -0.000000082 -0.000000082 3 9 0.000000683 0.000000851 0.000000416 4 8 0.000000108 0.000000216 0.000000112 5 7 -0.000000341 -0.000000159 0.000000479 6 7 -0.000000582 0.000000373 0.000000456 7 7 -0.000000261 0.000000397 0.000000943 8 7 0.000000078 -0.000000180 -0.000000265 9 7 -0.000000396 -0.000000134 0.000000076 10 6 -0.000000444 0.000000414 0.000000555 11 6 -0.000000325 0.000000375 0.000000597 12 6 -0.000000196 0.000000032 0.000000152 13 6 0.000000182 0.000000064 -0.000000068 14 6 0.000000161 -0.000000160 -0.000000277 15 6 0.000000563 -0.000000025 -0.000000378 16 6 0.000000028 -0.000000309 -0.000000365 17 6 -0.000000312 -0.000000636 -0.000000459 18 6 -0.000000157 -0.000000373 -0.000000398 19 6 -0.000000315 -0.000000215 0.000000043 20 6 -0.000000168 -0.000000378 -0.000000163 21 6 -0.000000395 -0.000000506 -0.000000263 22 6 -0.000000405 -0.000000495 -0.000000201 23 6 -0.000000313 -0.000000239 -0.000000057 24 6 -0.000000031 -0.000000100 0.000000042 25 6 -0.000000092 -0.000000113 -0.000000137 26 6 0.000000209 0.000000252 0.000000078 27 6 0.000000390 0.000000495 0.000000190 28 6 0.000000576 0.000000601 0.000000213 29 6 0.000000533 0.000000530 0.000000239 30 6 0.000000378 0.000000292 0.000000031 31 6 0.000000266 0.000000109 0.000000016 32 1 -0.000000633 0.000000450 0.000000856 33 1 -0.000000360 0.000000281 0.000000393 34 1 0.000000089 0.000000088 0.000000086 35 1 0.000000153 -0.000000229 -0.000000368 36 1 -0.000000296 -0.000000800 -0.000000615 37 1 -0.000000525 -0.000000699 -0.000000406 38 1 -0.000000589 -0.000000624 -0.000000246 39 1 0.000000028 0.000000114 0.000000089 40 1 0.000000110 0.000000030 -0.000000108 41 1 0.000000443 0.000000528 0.000000254 42 1 0.000000639 0.000000649 0.000000239 43 1 0.000000345 0.000000226 -0.000000009 44 1 -0.000000280 -0.000000096 0.000000039 45 1 -0.000000320 -0.000000156 0.000000082 46 1 0.000000554 0.000000067 -0.000000325 47 1 0.000000554 -0.000000189 -0.000000587 48 1 0.000000624 0.000000087 -0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000943 RMS 0.000000371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000040 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= 4.55D-13 DEPred=-4.03D-11 R=-1.13D-02 Trust test=-1.13D-02 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.43873385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 -0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 -0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20805 0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85277 0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 0.00000 0.00000 -0.00000 -0.00000 1.92415 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 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2.09652 A59 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A62 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 -0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 -0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13968 D30 0.89623 0.00000 0.00000 -0.00001 -0.00001 0.89623 D31 3.01447 -0.00000 0.00000 -0.00001 -0.00001 3.01446 D32 -1.15066 -0.00000 0.00000 -0.00001 -0.00001 -1.15067 D33 3.02707 -0.00000 0.00000 -0.00001 -0.00001 3.02706 D34 -1.13788 -0.00000 0.00000 -0.00001 -0.00001 -1.13789 D35 0.98017 -0.00000 0.00000 -0.00001 -0.00001 0.98017 D36 -1.16550 0.00000 0.00000 -0.00001 -0.00001 -1.16551 D37 0.95273 0.00000 0.00000 -0.00001 -0.00001 0.95272 D38 3.07079 -0.00000 0.00000 -0.00001 -0.00001 3.07078 D39 -1.04190 -0.00000 0.00000 -0.00000 -0.00000 -1.04190 D40 1.08789 -0.00000 0.00000 -0.00000 -0.00000 1.08788 D41 -3.13039 0.00000 0.00000 -0.00000 -0.00000 -3.13039 D42 3.12659 -0.00000 0.00000 -0.00000 -0.00000 3.12658 D43 -1.02681 -0.00000 0.00000 -0.00000 -0.00000 -1.02681 D44 1.03810 0.00000 0.00000 -0.00000 -0.00000 1.03810 D45 1.01736 0.00000 0.00000 -0.00000 -0.00000 1.01736 D46 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D47 -1.07113 0.00000 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0.00000 0.00000 0.00000 0.01280 D103 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 -0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 -0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 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 0.000015 0.000004 NO Predicted change in Energy=-3.895720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972962 7.928175 6.664826 2 9 0 -2.016159 10.804529 2.820276 3 9 0 2.344717 9.414219 -0.075986 4 8 0 1.087813 8.427459 4.442845 5 7 0 1.127880 11.183900 5.098880 6 7 0 2.113237 10.903721 5.981248 7 7 0 2.743752 12.571424 4.596205 8 7 0 -0.486059 7.382810 6.488526 9 7 0 3.760063 4.253376 12.002157 10 6 0 3.054951 11.758972 5.639474 11 6 0 1.526748 12.177208 4.283541 12 6 0 -0.105707 10.428690 5.104397 13 6 0 -0.056832 9.192874 4.166628 14 6 0 -1.345898 8.330531 4.365782 15 6 0 -1.351043 7.105483 3.440789 16 6 0 -1.469461 7.876119 5.796969 17 6 0 -2.189809 7.236934 8.030562 18 6 0 -0.870090 7.019970 7.764921 19 6 0 2.981419 4.724952 11.288182 20 6 0 0.124257 6.439276 8.684710 21 6 0 -0.111606 6.383499 10.062079 22 6 0 0.818864 5.820906 10.917625 23 6 0 2.013453 5.308022 10.404200 24 6 0 2.264030 5.367401 9.031252 25 6 0 1.324914 5.929176 8.183009 26 6 0 0.055926 9.654896 2.717218 27 6 0 1.166432 9.314371 1.949496 28 6 0 1.262902 9.758375 0.642228 29 6 0 0.289376 10.541637 0.048762 30 6 0 -0.823598 10.889384 0.803623 31 6 0 -0.916905 10.443669 2.108422 32 1 0 3.998589 11.804227 6.164338 33 1 0 0.904357 12.576048 3.495500 34 1 0 0.953497 8.014716 5.316065 35 1 0 -2.208356 8.957946 4.130507 36 1 0 -2.739675 7.013021 8.931700 37 1 0 -1.023548 6.799213 10.475476 38 1 0 0.630508 5.783472 11.984220 39 1 0 3.191778 4.971289 8.635020 40 1 0 1.514503 5.971150 7.117723 41 1 0 1.950153 8.707140 2.381126 42 1 0 0.405454 10.868383 -0.977350 43 1 0 -1.620074 11.500003 0.395497 44 1 0 -0.926482 11.086850 4.818665 45 1 0 -0.258434 10.105046 6.133488 46 1 0 -0.459465 6.501170 3.614678 47 1 0 -2.233453 6.489537 3.626986 48 1 0 -1.363319 7.411840 2.393479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895861 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655790 4.232946 4.793051 0.000000 5 N 5.465240 3.901402 5.602829 2.833717 0.000000 6 N 5.932164 5.201297 6.241977 3.090315 1.352037 7 N 7.649822 5.378903 5.653012 4.465210 2.188366 8 N 2.552095 5.244561 7.431872 2.784453 4.357086 9 N 9.344778 12.672383 13.210566 9.039197 10.129945 10 C 7.215406 5.880050 6.218423 4.049757 2.082439 11 C 6.631153 4.071558 5.225768 3.778711 1.345561 12 C 4.112015 3.001381 5.819802 2.422203 1.446413 13 C 4.042805 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993076 5.875740 2.436859 3.846911 15 C 3.701602 3.809247 5.599697 2.949535 5.052506 16 C 1.736779 4.211313 7.169749 2.945722 4.263206 17 C 1.719411 6.317038 9.540368 5.003186 5.931304 18 C 2.541085 6.331340 8.806090 4.104948 5.332727 19 C 8.190892 11.560384 12.310115 8.009553 9.135703 20 C 3.986165 7.617637 9.514752 4.782753 6.031326 21 C 4.702628 8.695777 10.862742 6.098539 7.015236 22 C 6.074934 9.921739 11.666174 6.984929 7.919280 23 C 6.761098 10.196336 11.260768 6.791572 7.965966 24 C 6.291551 9.298311 9.966194 5.639230 7.112386 25 C 4.977209 7.980648 9.022002 4.504049 6.096130 26 C 5.266815 2.371879 3.619182 2.355671 3.026426 27 C 6.425766 3.620458 2.345400 2.647562 3.662683 28 C 7.587085 4.073153 1.343353 4.030718 4.681036 29 C 7.825940 3.614677 2.347564 4.941176 5.159388 30 C 6.909575 2.344417 3.603893 4.791504 4.726970 31 C 5.596061 1.358424 4.058273 3.678794 3.697557 32 H 7.992295 6.954087 6.883972 4.778986 3.124255 33 H 6.832346 3.481899 4.982701 4.259331 2.135149 34 H 4.152556 4.778166 5.741804 0.975147 3.181400 35 H 2.840392 2.272337 6.215564 3.353163 4.125904 36 H 2.455738 7.228314 10.618625 6.066311 6.858916 37 H 4.426717 8.696546 11.380545 6.595579 7.263739 38 H 6.773529 10.779319 12.710995 8.004507 8.764697 39 H 7.115396 9.744770 9.815232 5.826329 7.440464 40 H 4.916544 7.368526 8.018318 3.656568 5.603389 41 H 6.572209 4.508162 2.587091 2.252229 3.767845 42 H 8.857842 4.504470 2.586076 5.983497 6.127154 43 H 7.341168 2.553452 4.504704 5.757969 5.456463 44 H 4.192090 2.293612 6.120134 3.357229 2.075655 45 H 3.519908 3.815265 6.768397 2.735864 2.038677 46 H 4.202072 4.644704 5.474513 2.605863 5.162411 47 H 3.441660 4.395128 6.574603 3.930901 5.958362 48 H 4.593687 3.481192 4.884394 3.352527 5.268179 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405733 6.397990 0.000000 9 N 9.120880 11.183512 7.630403 0.000000 10 C 1.317228 1.358430 5.693016 9.864831 0.000000 11 C 2.201806 1.316915 5.647973 11.285027 2.085397 12 C 2.432742 3.601248 3.367175 10.032835 3.470694 13 C 3.305910 4.409355 2.975194 10.018126 4.293871 14 C 4.603982 5.896059 2.478616 10.050286 5.722234 15 C 5.734264 6.926677 3.180221 10.370869 6.775098 16 C 4.694257 6.421751 1.299494 8.886875 5.964198 17 C 6.013420 8.036891 2.302590 7.750882 7.326230 18 C 5.212029 7.342973 1.381418 6.859047 6.510116 19 C 8.191121 10.315337 6.490325 1.156906 9.021682 20 C 5.585339 7.821820 2.466975 5.385416 6.794233 21 C 6.483480 8.736091 3.729494 4.826090 7.647368 22 C 7.202654 9.446430 4.874350 3.504856 8.253459 23 C 7.133324 9.328621 5.087712 2.591600 8.087156 24 C 6.322665 8.473353 4.253271 3.507912 7.278866 25 C 5.496844 7.680998 2.874709 4.829508 6.591595 26 C 4.055366 4.388752 4.436089 11.362533 4.686243 27 C 4.435933 4.483459 5.202350 11.549744 4.812330 28 C 5.526303 5.073470 6.548387 12.868132 5.673297 29 C 6.217071 5.551868 7.214572 13.945306 6.355027 30 C 5.952564 5.471648 6.687908 13.800497 6.259775 31 C 4.938845 4.910888 5.360951 12.572977 5.474851 32 H 2.097375 2.149941 6.306036 9.547375 1.080732 33 H 3.230636 2.143582 6.153143 12.238673 3.144724 34 H 3.183365 4.948414 1.961196 8.168740 4.305828 35 H 5.087971 6.147965 3.317772 10.941566 6.150213 36 H 6.884291 8.930864 3.344343 7.699996 8.181717 37 H 6.847224 9.059625 4.065126 5.629829 8.038674 38 H 8.028144 10.253041 5.831574 3.483624 9.046564 39 H 6.587829 8.618284 4.893808 3.489406 7.420557 40 H 5.097089 7.171662 2.528027 5.643668 6.169043 41 H 4.220479 4.524275 4.955775 10.755279 4.599031 42 H 7.165184 6.279530 8.287540 14.949225 7.182990 43 H 6.744908 6.151168 7.440582 14.702858 7.030094 44 H 3.259606 3.965359 4.086847 10.966432 4.120350 45 H 2.507166 4.178442 2.754711 9.210409 3.736046 46 H 5.621557 6.933396 3.006160 9.654367 6.640437 47 H 6.627313 7.918416 3.469832 10.538793 7.732029 48 H 6.095225 6.952794 4.188059 11.338062 6.996796 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380479 1.552108 0.000000 14 C 4.801644 2.546742 1.563646 0.000000 15 C 5.891885 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975752 2.527326 1.506669 2.481831 17 C 7.229058 4.805542 4.827554 3.916472 4.667636 18 C 6.667979 4.391132 4.281427 3.673977 4.351636 19 C 10.330401 8.961148 8.939230 8.924432 9.274628 20 C 7.366216 5.365347 5.294163 4.938758 5.488082 21 C 8.345225 6.398611 6.530845 6.145096 6.774876 22 C 9.214920 7.475301 7.596906 7.342415 7.890609 23 C 9.213310 7.668116 7.634492 7.542101 7.939760 24 C 8.334135 6.830262 6.609479 6.601387 6.880621 25 C 7.367801 5.636502 5.356516 5.241275 5.570735 26 C 3.313419 2.514659 1.525440 2.537088 3.000437 27 C 3.711257 3.579588 2.535116 3.621903 3.666173 28 C 4.379443 4.715227 3.805638 4.765441 4.658593 29 C 4.705266 5.072306 4.346935 5.118572 5.099410 30 C 4.392317 4.384549 3.843940 4.416957 4.642279 31 C 3.702397 3.103890 2.557425 3.121708 3.620382 32 H 3.128339 4.456548 5.220770 6.623058 7.623285 33 H 1.080487 2.867041 3.580525 4.883180 5.917508 34 H 4.326784 2.644615 1.931328 2.507985 3.107131 35 H 4.933363 2.744573 2.164613 1.092171 2.154604 36 H 8.153317 5.766527 5.886877 4.952379 5.664535 37 H 8.588766 6.547062 6.816577 6.306917 7.048962 38 H 10.049058 8.333788 8.556355 8.272501 8.869299 39 H 8.580965 7.288480 6.952825 7.078234 7.223021 40 H 6.822602 5.152497 4.643012 4.617548 4.797698 41 H 3.979927 3.821845 2.729824 3.865830 3.819173 42 H 5.536000 6.119008 5.429691 6.169035 6.063386 43 H 5.047572 5.061102 4.689136 5.087621 5.353316 44 H 2.737440 1.090178 2.183709 2.824589 4.234392 45 H 3.301974 1.089541 2.177438 2.730616 4.176338 46 H 6.050606 4.215427 2.777055 2.167137 1.091028 47 H 6.849801 4.714549 3.512396 2.173208 1.092111 48 H 5.885028 4.246416 2.832499 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607855 5.702157 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718353 3.028918 2.501466 3.717648 1.398531 22 C 5.973396 4.403679 3.772250 2.452564 2.418837 23 C 6.320791 5.198295 4.267480 1.434696 2.793822 24 C 5.540145 4.932871 3.762616 2.453798 2.418188 25 C 4.158402 3.753232 2.486498 3.719713 1.397671 26 C 3.869847 6.254718 5.768851 10.311367 6.779074 27 C 4.880527 7.249791 6.575018 10.562576 7.396986 28 C 6.130256 8.536179 7.923463 11.900630 8.774648 29 C 6.575741 8.987578 8.560701 12.938527 9.562229 30 C 5.867743 8.211916 7.964559 12.743797 9.100188 31 C 4.528024 6.853844 6.612101 11.496462 7.769604 32 H 6.742741 7.914495 7.011063 8.797985 7.081343 33 H 5.746398 7.658119 7.228182 11.255211 8.074430 34 H 2.474106 4.225377 3.211212 7.113452 3.810173 35 H 2.119766 4.262939 4.330781 9.802260 5.703117 36 H 3.490691 1.079139 2.203808 6.596907 2.931262 37 H 4.821514 2.743970 2.723856 4.582882 2.157279 38 H 6.860839 5.069334 4.645773 2.670527 3.401931 39 H 6.182210 5.870264 4.631732 2.672864 3.401050 40 H 3.778537 4.019628 2.684245 4.593211 2.146479 41 H 4.904318 7.156599 6.307579 9.811064 6.943505 42 H 7.639394 10.053123 9.636627 13.957816 10.632566 43 H 6.506236 8.763137 8.656880 13.628120 9.867355 44 H 3.400102 5.170506 5.022262 9.879276 6.135984 45 H 2.558896 3.944004 3.543077 8.124834 4.482528 46 H 2.770012 4.799528 4.202651 8.595190 5.103898 47 H 2.686097 4.466765 4.388920 9.434118 5.580492 48 H 3.436650 5.700034 5.408255 10.257284 6.537458 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042207 9.084505 9.045271 7.945147 6.735443 27 C 8.719943 9.630807 9.394163 8.181354 7.095164 28 C 10.100132 11.012930 10.754770 9.521482 8.457540 29 C 10.849766 11.861612 11.730229 10.552587 9.408141 30 C 10.321286 11.431544 11.461743 10.378806 9.147410 31 C 8.966279 10.098757 10.187336 9.154912 7.893479 32 H 7.840305 8.276745 8.007364 7.256763 6.763120 33 H 9.082940 10.036293 10.088827 9.190094 8.144354 34 H 5.130299 6.017342 5.859933 4.746407 3.564659 35 H 6.797624 8.066601 8.396716 7.543974 6.170917 36 H 2.929300 4.245967 5.259991 5.268305 4.272721 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285360 9.081959 8.713652 7.448257 6.462960 42 H 11.926883 12.928200 12.768828 11.570964 10.447648 43 H 11.040693 12.203104 12.317357 11.281459 10.017605 44 H 7.090764 8.244617 8.557820 7.786998 6.556615 45 H 5.413438 6.511712 6.812628 6.099601 4.913799 46 H 6.457850 7.445127 7.323697 6.167830 4.937695 47 H 6.776718 7.932032 8.084728 7.119876 5.808040 48 H 7.837838 8.941704 8.944289 7.835650 6.553133 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660994 5.655562 6.493318 7.263102 7.268266 33 H 3.139855 3.619026 4.026040 4.049325 3.616196 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758640 4.033986 4.985821 5.040574 4.088541 36 H 7.308535 8.324966 9.605881 10.026609 9.206692 37 H 8.337311 9.155018 10.520326 11.155531 10.503058 38 H 10.059592 10.651298 12.034972 12.853469 12.377015 39 H 8.172523 8.225608 9.514278 10.638447 10.605559 40 H 5.921307 6.165132 7.505892 8.506497 8.338082 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726114 3.969144 4.899069 4.952529 4.021211 45 H 3.460110 4.490122 5.708641 6.124916 5.416831 46 H 3.319195 3.651092 4.734068 5.440763 5.224084 47 H 4.011038 4.727883 5.640796 5.965557 5.414584 48 H 2.674016 3.196308 3.933210 4.245554 3.861638 31 32 33 34 35 31 C 0.000000 32 H 6.516414 0.000000 33 H 3.128582 4.158445 0.000000 34 H 4.437025 4.934830 4.911478 0.000000 35 H 2.822064 7.124882 4.814860 3.506072 0.000000 36 H 7.851686 8.718838 8.589441 5.264573 5.207350 37 H 9.126939 8.298068 9.263298 5.657355 6.806065 38 H 11.029202 9.025768 10.875313 7.038967 8.934049 39 H 9.456463 7.310558 9.459350 5.028699 8.083657 40 H 7.142007 6.411272 7.557609 2.781521 5.630638 41 H 3.363022 5.301011 4.159804 3.175947 4.518455 42 H 3.383933 8.049231 4.813669 6.931871 6.047477 43 H 2.131760 8.058626 4.140127 6.556103 4.556142 44 H 2.785532 5.155753 2.705633 3.635895 2.578564 45 H 4.092604 4.583711 3.796960 2.550771 3.021583 46 H 4.245157 7.382237 6.227227 2.679925 3.059485 47 H 4.435593 8.574522 6.848996 3.916096 2.519366 48 H 3.077747 7.890659 5.746812 3.777910 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318200 0.000000 38 H 4.710392 2.458442 0.000000 39 H 6.280034 4.949500 4.293819 0.000000 40 H 4.740679 4.289743 4.949693 2.472886 0.000000 41 H 8.232530 8.831850 10.124658 7.389817 5.487329 42 H 11.088053 12.237949 13.925130 11.616238 9.525917 43 H 9.708413 11.138188 13.116491 11.561478 9.251060 44 H 6.066367 7.098786 9.049597 8.302091 6.116736 45 H 4.852543 5.510607 7.327843 6.672112 4.604468 46 H 5.807932 6.890396 8.470676 6.393430 4.055711 47 H 5.354465 6.961436 8.862514 7.537813 5.147926 48 H 6.693412 8.112301 9.930219 8.103212 5.716286 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458659 5.951098 4.496240 0.000000 45 H 4.572987 7.182440 6.060075 1.771719 0.000000 46 H 3.492021 6.395886 6.057927 4.764048 4.401447 47 H 4.896170 6.880263 5.993623 4.925805 4.822360 48 H 3.557675 5.141861 4.557514 4.424709 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308878 0.0724180 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5216159689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000009 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1848. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1848. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3128 1506. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 3 cycles NFock= 3 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 0.000000058 -0.000000522 -0.000000560 2 9 0.000000096 -0.000000113 -0.000000111 3 9 0.000000674 0.000000866 0.000000432 4 8 0.000000052 0.000000283 0.000000053 5 7 -0.000000146 0.000000217 0.000000409 6 7 -0.000000366 -0.000000090 0.000000310 7 7 -0.000000706 0.000000513 0.000000802 8 7 0.000000089 -0.000000398 -0.000000159 9 7 -0.000000314 -0.000000280 0.000000186 10 6 -0.000000598 0.000000415 0.000000845 11 6 -0.000000199 0.000000440 0.000000393 12 6 -0.000000357 0.000000003 0.000000222 13 6 0.000000323 0.000000033 -0.000000094 14 6 0.000000102 -0.000000292 -0.000000279 15 6 0.000000649 -0.000000021 -0.000000430 16 6 -0.000000111 -0.000000154 -0.000000408 17 6 -0.000000197 -0.000000615 -0.000000462 18 6 -0.000000157 -0.000000352 -0.000000350 19 6 -0.000000582 0.000000041 -0.000000234 20 6 -0.000000149 -0.000000366 -0.000000204 21 6 -0.000000360 -0.000000443 -0.000000290 22 6 -0.000000200 -0.000000560 -0.000000219 23 6 -0.000000283 -0.000000284 -0.000000040 24 6 -0.000000076 -0.000000154 0.000000191 25 6 -0.000000106 -0.000000168 -0.000000065 26 6 0.000000200 0.000000271 0.000000074 27 6 0.000000381 0.000000526 0.000000195 28 6 0.000000660 0.000000562 0.000000205 29 6 0.000000488 0.000000548 0.000000252 30 6 0.000000346 0.000000293 0.000000025 31 6 0.000000244 0.000000119 0.000000061 32 1 -0.000000567 0.000000450 0.000000896 33 1 -0.000000300 0.000000213 0.000000553 34 1 0.000000057 0.000000071 0.000000109 35 1 0.000000170 -0.000000241 -0.000000369 36 1 -0.000000297 -0.000000795 -0.000000593 37 1 -0.000000521 -0.000000633 -0.000000409 38 1 -0.000000581 -0.000000574 -0.000000280 39 1 -0.000000061 0.000000075 0.000000087 40 1 0.000000074 -0.000000004 -0.000000112 41 1 0.000000447 0.000000533 0.000000249 42 1 0.000000642 0.000000646 0.000000221 43 1 0.000000355 0.000000203 -0.000000019 44 1 -0.000000266 -0.000000108 0.000000063 45 1 -0.000000292 -0.000000126 0.000000097 46 1 0.000000527 0.000000070 -0.000000330 47 1 0.000000536 -0.000000188 -0.000000582 48 1 0.000000621 0.000000090 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000896 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000487 RMS 0.000000105 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= -1.27D-11 DEPred=-3.90D-12 R= 3.27D+00 Trust test= 3.27D+00 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.57054261D-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= 2.32132163D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28203 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95487 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10700 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90275 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 -0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88258 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 -0.00000 0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 -0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A57 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A58 2.09652 0.00000 0.00000 -0.00000 -0.00000 2.09651 A59 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A60 2.09176 0.00000 0.00000 -0.00000 -0.00000 2.09176 A61 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A62 2.10009 -0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08219 -0.00000 0.00000 -0.00000 -0.00000 2.08219 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.10458 0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 -0.00000 -0.00000 2.04279 A69 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A70 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A71 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A72 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A73 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A74 2.13868 -0.00000 0.00000 -0.00000 -0.00000 2.13868 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09652 -0.00000 0.00000 -0.00000 -0.00000 2.09652 A77 2.12373 -0.00000 0.00000 -0.00000 -0.00000 2.12373 A78 2.07881 -0.00000 0.00000 -0.00000 -0.00000 2.07881 A79 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A80 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A84 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 A85 3.14369 0.00000 0.00000 0.00000 0.00000 3.14369 D1 -0.00060 0.00000 0.00000 -0.00000 -0.00000 -0.00060 D2 3.11414 0.00000 0.00000 0.00001 0.00001 3.11415 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11223 -0.00000 0.00000 0.00001 0.00001 -3.11222 D5 1.22001 -0.00000 0.00000 0.00002 0.00002 1.22002 D6 -0.89178 0.00000 0.00000 0.00002 0.00002 -0.89177 D7 -2.98791 0.00000 0.00000 0.00002 0.00002 -2.98789 D8 0.00234 0.00000 0.00000 0.00000 0.00000 0.00234 D9 3.11246 0.00000 0.00000 0.00002 0.00002 3.11248 D10 -0.00368 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00144 D121 3.13850 0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000441 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-1.040059D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972921 7.928261 6.664854 2 9 0 -2.016157 10.804497 2.820272 3 9 0 2.344746 9.414245 -0.075977 4 8 0 1.087842 8.427472 4.442854 5 7 0 1.127855 11.183944 5.098850 6 7 0 2.113256 10.903782 5.981173 7 7 0 2.743637 12.571569 4.596168 8 7 0 -0.486044 7.382787 6.488529 9 7 0 3.759992 4.253224 12.002154 10 6 0 3.054913 11.759096 5.639397 11 6 0 1.526643 12.177301 4.283531 12 6 0 -0.105705 10.428689 5.104398 13 6 0 -0.056811 9.192873 4.166631 14 6 0 -1.345867 8.330512 4.365783 15 6 0 -1.350983 7.105452 3.440807 16 6 0 -1.469436 7.876124 5.796976 17 6 0 -2.189779 7.237012 8.030592 18 6 0 -0.870073 7.019988 7.764935 19 6 0 2.981366 4.724834 11.288182 20 6 0 0.124259 6.439264 8.684721 21 6 0 -0.111571 6.383559 10.062099 22 6 0 0.818882 5.820932 10.917642 23 6 0 2.013419 5.307941 10.404204 24 6 0 2.263964 5.367251 9.031246 25 6 0 1.324866 5.929059 8.183007 26 6 0 0.055944 9.654893 2.717220 27 6 0 1.166458 9.314383 1.949502 28 6 0 1.262924 9.758385 0.642233 29 6 0 0.289387 10.541631 0.048763 30 6 0 -0.823595 10.889362 0.803620 31 6 0 -0.916897 10.443650 2.108420 32 1 0 3.998567 11.804380 6.164229 33 1 0 0.904202 12.576135 3.495527 34 1 0 0.953522 8.014715 5.316067 35 1 0 -2.208331 8.957911 4.130489 36 1 0 -2.739642 7.013134 8.931741 37 1 0 -1.023472 6.799356 10.475502 38 1 0 0.630552 5.783552 11.984242 39 1 0 3.191673 4.971056 8.635006 40 1 0 1.514427 5.970980 7.117714 41 1 0 1.950186 8.707164 2.381135 42 1 0 0.405462 10.868375 -0.977350 43 1 0 -1.620079 11.499968 0.395490 44 1 0 -0.926510 11.086820 4.818685 45 1 0 -0.258396 10.105040 6.133493 46 1 0 -0.459405 6.501148 3.614719 47 1 0 -2.233393 6.489503 3.626994 48 1 0 -1.363242 7.411798 2.393493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895808 0.000000 3 F 8.713468 5.416505 0.000000 4 O 4.655780 4.232945 4.793053 0.000000 5 N 5.465181 3.901372 5.602811 2.833738 0.000000 6 N 5.932145 5.201269 6.241904 3.090309 1.352036 7 N 7.649759 5.378846 5.653030 4.465278 2.188366 8 N 2.552095 5.244564 7.431885 2.784469 4.357140 9 N 9.344773 12.672412 13.210613 9.039233 10.130085 10 C 7.215376 5.880007 6.218373 4.049791 2.082438 11 C 6.631072 4.071505 5.225809 3.778776 1.345561 12 C 4.111944 3.001381 5.819802 2.422202 1.446413 13 C 4.042779 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993074 5.875741 2.436859 3.846915 15 C 3.701645 3.809258 5.599705 2.949525 5.052508 16 C 1.736778 4.211298 7.169754 2.945725 4.263211 17 C 1.719411 6.317003 9.540373 5.003185 5.931280 18 C 2.541084 6.331328 8.806102 4.104956 5.332753 19 C 8.190887 11.560408 12.310156 8.009586 9.135832 20 C 3.986164 7.617638 9.514773 4.782771 6.031390 21 C 4.702627 8.695758 10.862740 6.098531 7.015249 22 C 6.074933 9.921732 11.666182 6.984931 7.919324 23 C 6.761094 10.196354 11.260803 6.791602 7.966079 24 C 6.291546 9.298349 9.966253 5.639288 7.112553 25 C 4.977205 7.980680 9.022056 4.504108 6.096282 26 C 5.266791 2.371879 3.619182 2.355672 3.026408 27 C 6.425755 3.620458 2.345400 2.647564 3.662668 28 C 7.587074 4.073153 1.343352 4.030720 4.681014 29 C 7.825919 3.614677 2.347564 4.941177 5.159358 30 C 6.909543 2.344417 3.603893 4.791505 4.726937 31 C 5.596026 1.358424 4.058273 3.678795 3.697528 32 H 7.992282 6.954044 6.883897 4.779013 3.124254 33 H 6.832236 3.481834 4.982806 4.259408 2.135149 34 H 4.152548 4.778166 5.741805 0.975147 3.181444 35 H 2.840384 2.272329 6.215554 3.353162 4.125903 36 H 2.455739 7.228272 10.618630 6.066308 6.858880 37 H 4.426716 8.696501 11.380520 6.595548 7.263691 38 H 6.773528 10.779300 12.710990 8.004496 8.764712 39 H 7.115390 9.744827 9.815316 5.826410 7.440680 40 H 4.916536 7.368576 8.018397 3.656666 5.603592 41 H 6.572208 4.508162 2.587091 2.252232 3.767843 42 H 8.857822 4.504470 2.586076 5.983499 6.127123 43 H 7.341130 2.553454 4.504704 5.757970 5.456428 44 H 4.191973 2.293620 6.120158 3.357230 2.075654 45 H 3.519852 3.815285 6.768387 2.735846 2.038678 46 H 4.202111 4.644721 5.474544 2.605860 5.162423 47 H 3.441732 4.395129 6.574607 3.930897 5.958365 48 H 4.593727 3.481213 4.884388 3.352505 5.268169 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405812 6.398072 0.000000 9 N 9.121068 11.183759 7.630403 0.000000 10 C 1.317228 1.358431 5.693108 9.865086 0.000000 11 C 2.201806 1.316914 5.648034 11.285210 2.085396 12 C 2.432743 3.601248 3.367193 10.032896 3.470694 13 C 3.305899 4.409376 2.975208 10.018160 4.293876 14 C 4.603991 5.896073 2.478614 10.050285 5.722250 15 C 5.734259 6.926702 3.180195 10.370821 6.775110 16 C 4.694286 6.421770 1.299495 8.886875 5.964229 17 C 6.013438 8.036876 2.302591 7.750876 7.326244 18 C 5.212094 7.343027 1.381418 6.859046 6.510190 19 C 8.191298 10.315562 6.490325 1.156906 9.021918 20 C 5.585446 7.821930 2.466976 5.385414 6.794361 21 C 6.483536 8.736137 3.729490 4.826089 7.647438 22 C 7.202742 9.446524 4.874348 3.504854 8.253574 23 C 7.133485 9.328815 5.087712 2.591600 8.087366 24 C 6.322883 8.473619 4.253275 3.507912 7.279143 25 C 5.497045 7.681228 2.874714 4.829508 6.591839 26 C 4.055323 4.388751 4.436100 11.362570 4.686214 27 C 4.435875 4.483480 5.202364 11.549786 4.812298 28 C 5.526235 5.073471 6.548399 12.868175 5.673246 29 C 6.217004 5.551836 7.214580 13.945347 6.354963 30 C 5.952508 5.471598 6.687914 13.800535 6.259713 31 C 4.938802 4.910849 5.360957 12.573012 5.474803 32 H 2.097375 2.149941 6.306139 9.547682 1.080732 33 H 3.230636 2.143583 6.153186 12.238835 3.144724 34 H 3.183403 4.948503 1.961211 8.168772 4.305900 35 H 5.087982 6.147956 3.317776 10.941575 6.150218 36 H 6.884302 8.930831 3.344344 7.699985 8.181720 37 H 6.847217 9.059588 4.065117 5.629829 8.038666 38 H 8.028201 10.253095 5.831570 3.483622 9.046641 39 H 6.588100 8.618629 4.893814 3.489406 7.420907 40 H 5.097339 7.171955 2.528035 5.643669 6.169344 41 H 4.220425 4.524330 4.955792 10.755323 4.599020 42 H 7.165113 6.279493 8.287547 14.949268 7.182919 43 H 6.744856 6.151100 7.440586 14.702894 7.030026 44 H 3.259610 3.965346 4.086838 10.966474 4.120346 45 H 2.507175 4.178437 2.754730 9.210449 3.736047 46 H 5.621555 6.933450 3.006123 9.654301 6.640465 47 H 6.627320 7.918437 3.469807 10.538734 7.732047 48 H 6.095198 6.952803 4.188035 11.338011 6.996784 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380503 1.552108 0.000000 14 C 4.801652 2.546742 1.563647 0.000000 15 C 5.891906 3.919458 2.561059 1.535050 0.000000 16 C 5.455925 2.975737 2.527323 1.506668 2.481834 17 C 7.229019 4.805494 4.827540 3.916472 4.667656 18 C 6.668006 4.391122 4.281427 3.673974 4.351628 19 C 10.330566 8.961202 8.939260 8.924430 9.274582 20 C 7.366290 5.365362 5.294175 4.938756 5.488058 21 C 8.345240 6.398586 6.530834 6.145090 6.774864 22 C 9.214975 7.475298 7.596905 7.342410 7.890587 23 C 9.213451 7.668160 7.634518 7.542099 7.939719 24 C 8.334340 6.830346 6.609529 6.601390 6.880567 25 C 7.367981 5.636580 5.356565 5.241277 5.570685 26 C 3.313431 2.514659 1.525440 2.537089 3.000445 27 C 3.711297 3.579587 2.535115 3.621905 3.666179 28 C 4.379469 4.715228 3.805638 4.765442 4.658603 29 C 4.705261 5.072307 4.346934 5.118571 5.099421 30 C 4.392287 4.384550 3.843940 4.416955 4.642291 31 C 3.702370 3.103891 2.557425 3.121707 3.620393 32 H 3.128339 4.456548 5.220772 6.623076 7.623296 33 H 1.080487 2.867038 3.580557 4.883182 5.917535 34 H 4.326860 2.644623 1.931329 2.507979 3.107105 35 H 4.933348 2.744580 2.164614 1.092171 2.154603 36 H 8.153261 5.766471 5.886860 4.952380 5.664561 37 H 8.588707 6.546992 6.816540 6.306904 7.048964 38 H 10.049077 8.333764 8.556342 8.272494 8.869284 39 H 8.581237 7.288597 6.952896 7.078240 7.222955 40 H 6.822841 5.152615 4.643089 4.617553 4.797629 41 H 3.979993 3.821845 2.729825 3.865832 3.819175 42 H 5.535991 6.119009 5.429690 6.169033 6.063398 43 H 5.047524 5.061105 4.689136 5.087619 5.353329 44 H 2.737425 1.090178 2.183709 2.824573 4.234384 45 H 3.301967 1.089541 2.177438 2.730630 4.176342 46 H 6.050653 4.215427 2.777062 2.167138 1.091028 47 H 6.849814 4.714548 3.512396 2.173206 1.092111 48 H 5.885040 4.246415 2.832491 2.175837 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739096 6.607849 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228514 0.000000 21 C 4.718350 3.028920 2.501465 3.717648 1.398531 22 C 5.973394 4.403678 3.772249 2.452563 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540147 4.932864 3.762615 2.453797 2.418187 25 C 4.158405 3.753226 2.486497 3.719712 1.397670 26 C 3.869844 6.254705 5.768852 10.311399 6.779086 27 C 4.880530 7.249790 6.575026 10.562613 7.397004 28 C 6.130258 8.536178 7.923470 11.900668 8.774664 29 C 6.575738 8.987567 8.560703 12.938563 9.562241 30 C 5.867735 8.211896 7.964554 12.743829 9.100196 31 C 4.528016 6.853822 6.612096 11.496492 7.769610 32 H 6.742783 7.914531 7.011157 8.798270 7.081498 33 H 5.746383 7.658052 7.228185 11.255354 8.074480 34 H 2.474107 4.225377 3.211220 7.113481 3.810191 35 H 2.119766 4.262938 4.330783 9.802268 5.703121 36 H 3.490692 1.079139 2.203808 6.596897 2.931258 37 H 4.821506 2.743976 2.723854 4.582882 2.157278 38 H 6.860836 5.069336 4.645773 2.670526 3.401930 39 H 6.182214 5.870256 4.631731 2.672863 3.401049 40 H 3.778540 4.019618 2.684242 4.593211 2.146478 41 H 4.904325 7.156607 6.307593 9.811104 6.943528 42 H 7.639391 10.053113 9.636629 13.957852 10.632578 43 H 6.506226 8.763112 8.656873 13.628149 9.867360 44 H 3.400057 5.170418 5.022220 9.879309 6.135970 45 H 2.558892 3.943959 3.543064 8.124868 4.482534 46 H 2.770012 4.799544 4.202634 8.595127 5.103862 47 H 2.686107 4.466805 4.388919 9.434064 5.580470 48 H 3.436652 5.700053 5.408246 10.257236 6.537434 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042197 9.084506 9.045298 7.945197 6.735490 27 C 8.719938 9.630812 9.394195 8.181411 7.095217 28 C 10.100127 11.012935 10.754802 9.521538 8.457591 29 C 10.849757 11.861614 11.730258 10.552638 9.408186 30 C 10.321273 11.431542 11.461768 10.378852 9.147450 31 C 8.966264 10.098754 10.187359 9.154956 7.893518 32 H 7.840404 8.276894 8.007616 7.257084 6.763397 33 H 9.082932 10.036325 10.088945 9.190275 8.144510 34 H 5.130293 6.017345 5.859961 4.746460 3.564716 35 H 6.797624 8.066604 8.396723 7.543984 6.170926 36 H 2.929305 4.245967 5.259982 5.268292 4.272709 37 H 1.084137 2.132385 3.384096 3.865751 3.395237 38 H 2.146017 1.083745 2.152916 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285360 9.081967 8.713687 7.448319 6.463019 42 H 11.926874 12.928202 12.768857 11.571016 10.447693 43 H 11.040678 12.203100 12.317380 11.281502 10.017642 44 H 7.090711 8.244589 8.557841 7.787058 6.556665 45 H 5.413403 6.511696 6.812655 6.099666 4.913862 46 H 6.457826 7.445091 7.323640 6.167757 4.937627 47 H 6.776719 7.932018 8.084681 7.119804 5.807974 48 H 7.837824 8.941680 8.944247 7.835597 6.553085 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660958 5.655515 6.493248 7.263021 7.268193 33 H 3.139897 3.619115 4.026125 4.049369 3.616193 34 H 3.201537 3.615002 4.998084 5.879700 5.637723 35 H 2.758633 4.033978 4.985810 5.040561 4.088528 36 H 7.308520 8.324964 9.605877 10.026595 9.206668 37 H 8.337276 9.154989 10.520296 11.155497 10.503019 38 H 10.059580 10.651290 12.034964 12.853458 12.377001 39 H 8.172595 8.225689 9.514358 10.638521 10.605627 40 H 5.921380 6.165212 7.505967 8.506565 8.338142 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726129 3.969163 4.899092 4.952554 4.021234 45 H 3.460110 4.490115 5.708636 6.124918 5.416840 46 H 3.319217 3.651119 4.734098 5.440794 5.224111 47 H 4.011040 4.727886 5.640800 5.965559 5.414585 48 H 2.674017 3.196301 3.933209 4.245562 3.861653 31 32 33 34 35 31 C 0.000000 32 H 6.516361 0.000000 33 H 3.128572 4.158446 0.000000 34 H 4.437025 4.934900 4.911552 0.000000 35 H 2.822053 7.124891 4.814829 3.506070 0.000000 36 H 7.851659 8.718866 8.589354 5.264572 5.207348 37 H 9.126899 8.298085 9.263215 5.657329 6.806059 38 H 11.029187 9.025877 10.875309 7.038960 8.934050 39 H 9.456529 7.310960 9.459598 5.028771 8.083671 40 H 7.142068 6.411602 7.557823 2.781618 5.630648 41 H 3.363022 5.300982 4.159914 3.175949 4.518449 42 H 3.383933 8.049140 4.813711 6.931872 6.047463 43 H 2.131760 8.058548 4.140092 6.556103 4.556129 44 H 2.785551 5.155751 2.705607 3.635895 2.578552 45 H 4.092614 4.583714 3.796947 2.550762 3.021618 46 H 4.245180 7.382261 6.227287 2.679894 3.059485 47 H 4.435595 8.574544 6.849005 3.916078 2.519360 48 H 3.077761 7.890642 5.746839 3.777876 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318219 0.000000 38 H 4.710397 2.458444 0.000000 39 H 6.280018 4.949500 4.293819 0.000000 40 H 4.740663 4.289741 4.949693 2.472888 0.000000 41 H 8.232537 8.831826 10.124653 7.389905 5.487419 42 H 11.088040 12.237916 13.925120 11.616313 9.525982 43 H 9.708382 11.138148 13.116475 11.561543 9.251115 44 H 6.066267 7.098685 9.049547 8.302187 6.116823 45 H 4.852490 5.510529 7.327807 6.672206 4.604568 46 H 5.807954 6.890387 8.470647 6.393342 4.055621 47 H 5.354514 6.961464 8.862513 7.537719 5.147829 48 H 6.693437 8.112300 9.930200 8.103145 5.716223 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458675 5.951124 4.496263 0.000000 45 H 4.572973 7.182442 6.060089 1.771719 0.000000 46 H 3.492043 6.395918 6.057954 4.764043 4.401439 47 H 4.896173 6.880266 5.993624 4.925788 4.822371 48 H 3.557658 5.141869 4.557533 4.424712 4.739393 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308889 0.0724170 0.0653930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5194230412 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000030 0.000028 -0.000030 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2206. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2866 886. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2206. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2100 288. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 5 cycles NFock= 5 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 -0.000000414 -0.000000722 -0.000000629 2 9 0.000000044 -0.000000019 -0.000000148 3 9 0.000000773 0.000000802 0.000000329 4 8 0.000000377 -0.000000032 0.000000310 5 7 -0.000000468 0.000000142 -0.000000000 6 7 -0.000000439 0.000000646 0.000001232 7 7 -0.000000430 0.000000242 0.000000650 8 7 -0.000000208 0.000000026 -0.000000436 9 7 -0.000000415 0.000000020 -0.000000011 10 6 -0.000000180 0.000000204 0.000000405 11 6 -0.000000720 0.000000314 0.000000802 12 6 0.000000014 -0.000000246 -0.000000144 13 6 -0.000000469 0.000000142 0.000000224 14 6 0.000000462 0.000000333 -0.000000223 15 6 0.000000181 -0.000000134 -0.000000334 16 6 0.000000335 -0.000000612 -0.000000236 17 6 -0.000000095 -0.000000533 -0.000000606 18 6 -0.000000074 -0.000000574 -0.000000156 19 6 -0.000000145 -0.000000550 0.000000311 20 6 -0.000000242 -0.000000298 -0.000000412 21 6 -0.000000405 -0.000000673 -0.000000250 22 6 -0.000000737 -0.000000296 -0.000000228 23 6 -0.000000174 -0.000000221 -0.000000088 24 6 -0.000000268 0.000000021 -0.000000294 25 6 0.000000097 -0.000000087 -0.000000121 26 6 0.000000352 0.000000169 0.000000028 27 6 0.000000516 0.000000335 0.000000262 28 6 0.000000357 0.000000708 0.000000353 29 6 0.000000625 0.000000497 0.000000048 30 6 0.000000376 0.000000266 0.000000182 31 6 0.000000189 0.000000254 -0.000000139 32 1 -0.000000539 0.000000458 0.000000908 33 1 -0.000000135 0.000000350 0.000000520 34 1 0.000000214 0.000000227 -0.000000150 35 1 0.000000080 -0.000000184 -0.000000296 36 1 -0.000000321 -0.000000726 -0.000000629 37 1 -0.000000473 -0.000000709 -0.000000303 38 1 -0.000000602 -0.000000593 -0.000000129 39 1 0.000000140 0.000000083 0.000000055 40 1 0.000000166 -0.000000029 -0.000000003 41 1 0.000000427 0.000000583 0.000000296 42 1 0.000000631 0.000000653 0.000000288 43 1 0.000000301 0.000000240 0.000000041 44 1 -0.000000242 -0.000000110 -0.000000002 45 1 -0.000000430 -0.000000246 0.000000058 46 1 0.000000669 0.000000080 -0.000000297 47 1 0.000000650 -0.000000186 -0.000000606 48 1 0.000000643 -0.000000014 -0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001232 RMS 0.000000403 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 0.000000107 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= 7.28D-12 DEPred=-1.04D-10 R=-7.00D-02 Trust test=-7.00D-02 RLast= 2.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.01502336D-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: 0.53927 0.46073 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28203 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 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-0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R41 2.04808 0.00000 0.00000 -0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.656985D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972940 7.928216 6.664839 2 9 0 -2.016158 10.804510 2.820274 3 9 0 2.344734 9.414236 -0.075980 4 8 0 1.087829 8.427466 4.442850 5 7 0 1.127865 11.183923 5.098866 6 7 0 2.113244 10.903754 5.981213 7 7 0 2.743689 12.571502 4.596190 8 7 0 -0.486050 7.382797 6.488526 9 7 0 3.760026 4.253296 12.002155 10 6 0 3.054928 11.759038 5.639438 11 6 0 1.526690 12.177259 4.283540 12 6 0 -0.105708 10.428688 5.104397 13 6 0 -0.056821 9.192873 4.166629 14 6 0 -1.345881 8.330520 4.365781 15 6 0 -1.351010 7.105466 3.440796 16 6 0 -1.469447 7.876120 5.796971 17 6 0 -2.189793 7.236974 8.030576 18 6 0 -0.870080 7.019979 7.764927 19 6 0 2.981391 4.724890 11.288182 20 6 0 0.124259 6.439270 8.684715 21 6 0 -0.111581 6.383543 10.062090 22 6 0 0.818880 5.820933 10.917635 23 6 0 2.013435 5.307979 10.404202 24 6 0 2.263990 5.367310 9.031247 25 6 0 1.324884 5.929103 8.183006 26 6 0 0.055936 9.654894 2.717219 27 6 0 1.166447 9.314379 1.949499 28 6 0 1.262915 9.758382 0.642231 29 6 0 0.289382 10.541635 0.048763 30 6 0 -0.823597 10.889372 0.803621 31 6 0 -0.916901 10.443658 2.108421 32 1 0 3.998574 11.804308 6.164285 33 1 0 0.904274 12.576096 3.495519 34 1 0 0.953511 8.014716 5.316067 35 1 0 -2.208342 8.957926 4.130497 36 1 0 -2.739656 7.013079 8.931721 37 1 0 -1.023496 6.799311 10.475490 38 1 0 0.630542 5.783537 11.984234 39 1 0 3.191713 4.971144 8.635010 40 1 0 1.514454 5.971039 7.117715 41 1 0 1.950172 8.707155 2.381131 42 1 0 0.405458 10.868381 -0.977349 43 1 0 -1.620077 11.499984 0.395494 44 1 0 -0.926498 11.086833 4.818673 45 1 0 -0.258417 10.105042 6.133490 46 1 0 -0.459431 6.501158 3.614698 47 1 0 -2.233419 6.489518 3.626988 48 1 0 -1.363277 7.411817 2.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895832 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655784 4.232945 4.793053 0.000000 5 N 5.465208 3.901386 5.602820 2.833728 0.000000 6 N 5.932152 5.201283 6.241942 3.090314 1.352036 7 N 7.649788 5.378874 5.653023 4.465246 2.188366 8 N 2.552095 5.244561 7.431879 2.784460 4.357113 9 N 9.344775 12.672397 13.210591 9.039216 10.130018 10 C 7.215389 5.880028 6.218398 4.049775 2.082438 11 C 6.631110 4.071531 5.225793 3.778747 1.345561 12 C 4.111977 3.001380 5.819802 2.422203 1.446413 13 C 4.042791 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993074 5.875740 2.436859 3.846913 15 C 3.701624 3.809252 5.599702 2.949530 5.052507 16 C 1.736779 4.211305 7.169751 2.945723 4.263208 17 C 1.719411 6.317018 9.540370 5.003184 5.931289 18 C 2.541084 6.331332 8.806096 4.104951 5.332738 19 C 8.190889 11.560395 12.310138 8.009570 9.135770 20 C 3.986164 7.617636 9.514763 4.782761 6.031357 21 C 4.702628 8.695761 10.862737 6.098530 7.015231 22 C 6.074933 9.921730 11.666175 6.984926 7.919293 23 C 6.761096 10.196344 11.260787 6.791587 7.966024 24 C 6.291547 9.298333 9.966229 5.639264 7.112481 25 C 4.977206 7.980668 9.022034 4.504085 6.096218 26 C 5.266802 2.371879 3.619181 2.355671 3.026418 27 C 6.425760 3.620458 2.345400 2.647564 3.662676 28 C 7.587079 4.073153 1.343353 4.030719 4.681026 29 C 7.825929 3.614677 2.347564 4.941177 5.159373 30 C 6.909558 2.344417 3.603893 4.791505 4.726954 31 C 5.596042 1.358424 4.058273 3.678795 3.697543 32 H 7.992287 6.954064 6.883934 4.779000 3.124255 33 H 6.832288 3.481866 4.982759 4.259373 2.135149 34 H 4.152551 4.778166 5.741806 0.975147 3.181422 35 H 2.840388 2.272331 6.215559 3.353162 4.125903 36 H 2.455739 7.228291 10.618628 6.066308 6.858894 37 H 4.426717 8.696513 11.380525 6.595554 7.263695 38 H 6.773529 10.779302 12.710987 8.004495 8.764690 39 H 7.115392 9.744805 9.815284 5.826379 7.440591 40 H 4.916538 7.368559 8.018368 3.656630 5.603513 41 H 6.572208 4.508162 2.587091 2.252231 3.767845 42 H 8.857831 4.504470 2.586076 5.983499 6.127139 43 H 7.341147 2.553453 4.504704 5.757970 5.456445 44 H 4.192029 2.293614 6.120144 3.357229 2.075654 45 H 3.519877 3.815273 6.768392 2.735855 2.038678 46 H 4.202092 4.644712 5.474529 2.605861 5.162417 47 H 3.441698 4.395128 6.574606 3.930899 5.958364 48 H 4.593708 3.481202 4.884392 3.352516 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405773 6.398032 0.000000 9 N 9.120977 11.183640 7.630403 0.000000 10 C 1.317228 1.358431 5.693063 9.864963 0.000000 11 C 2.201806 1.316914 5.648004 11.285122 2.085396 12 C 2.432743 3.601248 3.367184 10.032867 3.470694 13 C 3.305905 4.409366 2.975201 10.018144 4.293874 14 C 4.603987 5.896066 2.478615 10.050286 5.722242 15 C 5.734262 6.926691 3.180208 10.370845 6.775105 16 C 4.694272 6.421760 1.299494 8.886875 5.964213 17 C 6.013426 8.036880 2.302590 7.750878 7.326234 18 C 5.212060 7.342999 1.381418 6.859046 6.510152 19 C 8.191213 10.315453 6.490325 1.156906 9.021804 20 C 5.585392 7.821874 2.466975 5.385415 6.794296 21 C 6.483496 8.736101 3.729490 4.826090 7.647390 22 C 7.202688 9.446467 4.874348 3.504855 8.253506 23 C 7.133407 9.328721 5.087712 2.591600 8.087264 24 C 6.322788 8.473501 4.253274 3.507912 7.279020 25 C 5.496959 7.681128 2.874713 4.829508 6.591732 26 C 4.055345 4.388753 4.436094 11.362552 4.686229 27 C 4.435905 4.483472 5.202357 11.549766 4.812314 28 C 5.526270 5.073473 6.548393 12.868155 5.673271 29 C 6.217038 5.551853 7.214576 13.945328 6.354995 30 C 5.952537 5.471624 6.687910 13.800517 6.259744 31 C 4.938824 4.910869 5.360953 12.572995 5.474827 32 H 2.097375 2.149941 6.306088 9.547534 1.080732 33 H 3.230636 2.143583 6.153166 12.238757 3.144724 34 H 3.183385 4.948460 1.961203 8.168757 4.305865 35 H 5.087976 6.147960 3.317774 10.941571 6.150215 36 H 6.884293 8.930843 3.344343 7.699989 8.181715 37 H 6.847198 9.059583 4.065119 5.629830 8.038646 38 H 8.028156 10.253050 5.831571 3.483623 9.046584 39 H 6.587989 8.618482 4.893813 3.489406 7.420758 40 H 5.097241 7.171835 2.528034 5.643668 6.169221 41 H 4.220454 4.524305 4.955784 10.755302 4.599026 42 H 7.165149 6.279513 8.287543 14.949248 7.182954 43 H 6.744882 6.151135 7.440584 14.702877 7.030059 44 H 3.259608 3.965351 4.086843 10.966455 4.120348 45 H 2.507171 4.178440 2.754720 9.210431 3.736047 46 H 5.621557 6.933425 3.006141 9.654333 6.640451 47 H 6.627318 7.918427 3.469819 10.538762 7.732038 48 H 6.095213 6.952800 4.188047 11.338036 6.996790 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380493 1.552108 0.000000 14 C 4.801649 2.546742 1.563647 0.000000 15 C 5.891898 3.919458 2.561060 1.535051 0.000000 16 C 5.455924 2.975744 2.527324 1.506669 2.481832 17 C 7.229035 4.805515 4.827546 3.916472 4.667647 18 C 6.667991 4.391126 4.281426 3.673975 4.351633 19 C 10.330487 8.961176 8.939246 8.924431 9.274605 20 C 7.366252 5.365353 5.294169 4.938757 5.488070 21 C 8.345221 6.398590 6.530834 6.145091 6.774872 22 C 9.214938 7.475293 7.596901 7.342411 7.890599 23 C 9.213383 7.668139 7.634505 7.542100 7.939739 24 C 8.334251 6.830312 6.609509 6.601390 6.880592 25 C 7.367904 5.636550 5.356546 5.241278 5.570708 26 C 3.313428 2.514658 1.525440 2.537088 3.000441 27 C 3.711281 3.579587 2.535115 3.621904 3.666177 28 C 4.379460 4.715227 3.805638 4.765442 4.658598 29 C 4.705267 5.072307 4.346934 5.118571 5.099416 30 C 4.392304 4.384549 3.843940 4.416955 4.642284 31 C 3.702385 3.103890 2.557425 3.121707 3.620387 32 H 3.128339 4.456548 5.220771 6.623067 7.623290 33 H 1.080487 2.867039 3.580543 4.883182 5.917524 34 H 4.326824 2.644619 1.931329 2.507982 3.107119 35 H 4.933355 2.744576 2.164613 1.092171 2.154603 36 H 8.153284 5.766496 5.886867 4.952379 5.664550 37 H 8.588715 6.547011 6.816548 6.306907 7.048965 38 H 10.049052 8.333765 8.556342 8.272495 8.869293 39 H 8.581123 7.288552 6.952869 7.078239 7.222985 40 H 6.822746 5.152573 4.643062 4.617554 4.797659 41 H 3.979965 3.821845 2.729825 3.865832 3.819175 42 H 5.535998 6.119008 5.429690 6.169033 6.063392 43 H 5.047549 5.061103 4.689136 5.087619 5.353322 44 H 2.737431 1.090178 2.183709 2.824580 4.234388 45 H 3.301970 1.089541 2.177438 2.730622 4.176340 46 H 6.050632 4.215427 2.777058 2.167137 1.091028 47 H 6.849809 4.714548 3.512396 2.173207 1.092111 48 H 5.885037 4.246415 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718350 3.028920 2.501465 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793822 24 C 5.540146 4.932866 3.762616 2.453798 2.418187 25 C 4.158404 3.753227 2.486497 3.719713 1.397670 26 C 3.869845 6.254711 5.768851 10.311384 6.779079 27 C 4.880529 7.249790 6.575022 10.562596 7.396995 28 C 6.130257 8.536178 7.923466 11.900650 8.774656 29 C 6.575739 8.987572 8.560701 12.938546 9.562235 30 C 5.867738 8.211905 7.964555 12.743813 9.100191 31 C 4.528019 6.853831 6.612097 11.496478 7.769606 32 H 6.742762 7.914510 7.011109 8.798132 7.081420 33 H 5.746391 7.658082 7.228182 11.255285 8.074454 34 H 2.474106 4.225376 3.211215 7.113467 3.810181 35 H 2.119766 4.262939 4.330782 9.802264 5.703119 36 H 3.490692 1.079139 2.203808 6.596900 2.931259 37 H 4.821507 2.743975 2.723855 4.582882 2.157278 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182213 5.870258 4.631731 2.672863 3.401049 40 H 3.778540 4.019621 2.684243 4.593211 2.146479 41 H 4.904322 7.156603 6.307586 9.811085 6.943517 42 H 7.639392 10.053117 9.636628 13.957835 10.632572 43 H 6.506230 8.763123 8.656875 13.628135 9.867356 44 H 3.400079 5.170459 5.022240 9.879294 6.135977 45 H 2.558893 3.943978 3.543068 8.124853 4.482530 46 H 2.770012 4.799537 4.202643 8.595158 5.103881 47 H 2.686102 4.466787 4.388921 9.434090 5.580482 48 H 3.436651 5.700044 5.408251 10.257259 6.537446 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042197 9.084501 9.045285 7.945177 6.735472 27 C 8.719936 9.630806 9.394180 8.181388 7.095196 28 C 10.100125 11.012929 10.754787 9.521516 8.457571 29 C 10.849757 11.861609 11.730244 10.552618 9.408168 30 C 10.321274 11.431539 11.461756 10.378834 9.147435 31 C 8.966266 10.098751 10.187347 9.154938 7.893503 32 H 7.840341 8.276809 8.007493 7.256941 6.763275 33 H 9.082925 10.036300 10.088888 9.190196 8.144444 34 H 5.130291 6.017339 5.859947 4.746439 3.564694 35 H 6.797622 8.066601 8.396719 7.543980 6.170923 36 H 2.929305 4.245968 5.259985 5.268295 4.272712 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285356 9.081960 8.713671 7.448294 6.462995 42 H 11.926874 12.928198 12.768843 11.570995 10.447675 43 H 11.040680 12.203097 12.317369 11.281485 10.017627 44 H 7.090730 8.244597 8.557832 7.787036 6.556648 45 H 5.413410 6.511697 6.812643 6.099642 4.913840 46 H 6.457840 7.445111 7.323668 6.167791 4.937658 47 H 6.776723 7.932028 8.084704 7.119836 5.808002 48 H 7.837832 8.941692 8.944267 7.835622 6.553107 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660976 5.655539 6.493283 7.263061 7.268229 33 H 3.139880 3.619076 4.026088 4.049351 3.616198 34 H 3.201537 3.615002 4.998084 5.879700 5.637723 35 H 2.758636 4.033982 4.985815 5.040567 4.088533 36 H 7.308526 8.324965 9.605879 10.026601 9.206679 37 H 8.337284 9.154995 10.520302 11.155505 10.503028 38 H 10.059580 10.651288 12.034962 12.853457 12.377001 39 H 8.172568 8.225658 9.514327 10.638493 10.605601 40 H 5.921354 6.165183 7.505939 8.506540 8.338121 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726121 3.969152 4.899079 4.952540 4.021221 45 H 3.460110 4.490118 5.708638 6.124916 5.416835 46 H 3.319206 3.651106 4.734083 5.440779 5.224097 47 H 4.011039 4.727885 5.640798 5.965558 5.414584 48 H 2.674016 3.196305 3.933210 4.245558 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516387 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934865 4.911518 0.000000 35 H 2.822058 7.124886 4.814844 3.506071 0.000000 36 H 7.851671 8.718848 8.589393 5.264571 5.207349 37 H 9.126909 8.298052 9.263236 5.657333 6.806058 38 H 11.029188 9.025803 10.875296 7.038957 8.934047 39 H 9.456504 7.310788 9.459494 5.028744 8.083667 40 H 7.142046 6.411466 7.557738 2.781584 5.630647 41 H 3.363022 5.300997 4.159864 3.175949 4.518452 42 H 3.383933 8.049185 4.813694 6.931872 6.047469 43 H 2.131760 8.058587 4.140111 6.556103 4.556134 44 H 2.785540 5.155752 2.705617 3.635895 2.578557 45 H 4.092608 4.583713 3.796953 2.550767 3.021600 46 H 4.245168 7.382250 6.227260 2.679910 3.059485 47 H 4.435594 8.574533 6.849003 3.916087 2.519363 48 H 3.077754 7.890650 5.746829 3.777894 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318216 0.000000 38 H 4.710397 2.458444 0.000000 39 H 6.280022 4.949500 4.293819 0.000000 40 H 4.740666 4.289742 4.949693 2.472887 0.000000 41 H 8.232533 8.831830 10.124650 7.389871 5.487386 42 H 11.088046 12.237923 13.925119 11.616284 9.525959 43 H 9.708396 11.138158 13.116476 11.561518 9.251096 44 H 6.066315 7.098720 9.049562 8.302152 6.116795 45 H 4.852512 5.510550 7.327814 6.672174 4.604536 46 H 5.807945 6.890395 8.470664 6.393382 4.055660 47 H 5.354492 6.961456 8.862519 7.537759 5.147868 48 H 6.693426 8.112302 9.930211 8.103176 5.716252 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458667 5.951109 4.496250 0.000000 45 H 4.572980 7.182440 6.060081 1.771719 0.000000 46 H 3.492033 6.395902 6.057940 4.764045 4.401443 47 H 4.896173 6.880264 5.993623 4.925796 4.822365 48 H 3.557667 5.141865 4.557523 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308884 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5204839276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000024 -0.000012 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2414 594. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000081 -0.000000537 -0.000000537 2 9 0.000000047 -0.000000075 -0.000000181 3 9 0.000000735 0.000000831 0.000000377 4 8 0.000000300 0.000000215 0.000000055 5 7 -0.000000675 0.000000630 0.000000387 6 7 0.000000111 -0.000000368 0.000000417 7 7 -0.000000802 0.000000440 0.000000808 8 7 -0.000000019 -0.000000332 -0.000000377 9 7 -0.000000330 -0.000000243 0.000000158 10 6 -0.000000575 0.000000661 0.000000867 11 6 -0.000000014 0.000000163 0.000000295 12 6 -0.000000347 -0.000000120 0.000000077 13 6 -0.000000001 0.000000067 0.000000133 14 6 0.000000218 -0.000000115 -0.000000243 15 6 0.000000419 -0.000000057 -0.000000419 16 6 -0.000000059 -0.000000219 -0.000000358 17 6 -0.000000172 -0.000000536 -0.000000583 18 6 -0.000000206 -0.000000439 -0.000000109 19 6 -0.000000595 0.000000002 -0.000000232 20 6 -0.000000206 -0.000000301 -0.000000318 21 6 -0.000000350 -0.000000537 -0.000000161 22 6 -0.000000314 -0.000000492 -0.000000248 23 6 -0.000000198 -0.000000314 0.000000000 24 6 -0.000000172 -0.000000112 0.000000107 25 6 0.000000141 -0.000000216 -0.000000088 26 6 0.000000302 0.000000226 0.000000076 27 6 0.000000488 0.000000435 0.000000195 28 6 0.000000514 0.000000648 0.000000297 29 6 0.000000519 0.000000518 0.000000157 30 6 0.000000372 0.000000284 0.000000078 31 6 0.000000193 0.000000238 -0.000000062 32 1 -0.000000574 0.000000444 0.000000897 33 1 -0.000000242 0.000000271 0.000000605 34 1 0.000000110 0.000000109 0.000000018 35 1 0.000000128 -0.000000252 -0.000000301 36 1 -0.000000306 -0.000000754 -0.000000622 37 1 -0.000000488 -0.000000652 -0.000000346 38 1 -0.000000604 -0.000000549 -0.000000247 39 1 -0.000000012 0.000000057 0.000000051 40 1 0.000000112 -0.000000039 -0.000000084 41 1 0.000000449 0.000000547 0.000000291 42 1 0.000000635 0.000000644 0.000000261 43 1 0.000000328 0.000000208 0.000000013 44 1 -0.000000274 -0.000000143 0.000000091 45 1 -0.000000345 -0.000000151 0.000000100 46 1 0.000000604 0.000000065 -0.000000311 47 1 0.000000606 -0.000000173 -0.000000599 48 1 0.000000629 0.000000022 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000897 RMS 0.000000382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000112 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= -5.68D-11 DEPred=-5.66D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.33157306D-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: 0.48266 0.51734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 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-0.00000 -0.00000 -0.00042 D98 -3.13546 0.00000 0.00000 -0.00000 0.00000 -3.13546 D99 3.13864 -0.00000 -0.00000 -0.00000 -0.00000 3.13864 D100 0.00360 0.00000 -0.00000 0.00000 -0.00000 0.00360 D101 -3.12467 0.00000 -0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D109 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 -0.00000 0.00000 -0.00000 0.00089 D111 0.00492 0.00000 -0.00000 0.00000 -0.00000 0.00492 D112 -3.13655 0.00000 -0.00000 0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00027 D116 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D120 0.00144 0.00000 -0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 0.00000 -0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 -0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.059846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972930 7.928237 6.664845 2 9 0 -2.016157 10.804502 2.820273 3 9 0 2.344741 9.414243 -0.075978 4 8 0 1.087836 8.427469 4.442852 5 7 0 1.127858 11.183934 5.098859 6 7 0 2.113248 10.903769 5.981195 7 7 0 2.743660 12.571538 4.596182 8 7 0 -0.486047 7.382791 6.488526 9 7 0 3.760009 4.253259 12.002154 10 6 0 3.054919 11.759068 5.639419 11 6 0 1.526664 12.177282 4.283538 12 6 0 -0.105707 10.428688 5.104398 13 6 0 -0.056816 9.192872 4.166630 14 6 0 -1.345874 8.330515 4.365782 15 6 0 -1.350996 7.105458 3.440801 16 6 0 -1.469441 7.876120 5.796972 17 6 0 -2.189785 7.236993 8.030584 18 6 0 -0.870076 7.019983 7.764930 19 6 0 2.981378 4.724861 11.288181 20 6 0 0.124260 6.439267 8.684717 21 6 0 -0.111572 6.383558 10.062095 22 6 0 0.818885 5.820940 10.917638 23 6 0 2.013427 5.307960 10.404202 24 6 0 2.263974 5.367272 9.031245 25 6 0 1.324872 5.929074 8.183005 26 6 0 0.055940 9.654894 2.717220 27 6 0 1.166453 9.314382 1.949501 28 6 0 1.262921 9.758385 0.642233 29 6 0 0.289385 10.541634 0.048763 30 6 0 -0.823595 10.889367 0.803621 31 6 0 -0.916898 10.443653 2.108421 32 1 0 3.998569 11.804346 6.164259 33 1 0 0.904235 12.576117 3.495526 34 1 0 0.953517 8.014716 5.316068 35 1 0 -2.208336 8.957918 4.130492 36 1 0 -2.739648 7.013108 8.931731 37 1 0 -1.023477 6.799348 10.475497 38 1 0 0.630554 5.783558 11.984239 39 1 0 3.191687 4.971086 8.635006 40 1 0 1.514435 5.970996 7.117712 41 1 0 1.950180 8.707161 2.381134 42 1 0 0.405461 10.868379 -0.977349 43 1 0 -1.620078 11.499975 0.395492 44 1 0 -0.926504 11.086825 4.818678 45 1 0 -0.258409 10.105040 6.133491 46 1 0 -0.459417 6.501153 3.614707 47 1 0 -2.233405 6.489509 3.626990 48 1 0 -1.363259 7.411807 2.393487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895820 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655782 4.232945 4.793053 0.000000 5 N 5.465193 3.901379 5.602816 2.833734 0.000000 6 N 5.932148 5.201276 6.241924 3.090313 1.352036 7 N 7.649772 5.378859 5.653028 4.465263 2.188366 8 N 2.552095 5.244562 7.431882 2.784464 4.357126 9 N 9.344774 12.672404 13.210602 9.039224 10.130051 10 C 7.215381 5.880017 6.218386 4.049783 2.082438 11 C 6.631090 4.071517 5.225803 3.778763 1.345561 12 C 4.111960 3.001380 5.819801 2.422202 1.446413 13 C 4.042785 2.872116 4.880184 1.404410 2.497365 14 C 2.845142 2.993074 5.875741 2.436859 3.846914 15 C 3.701635 3.809255 5.599704 2.949528 5.052508 16 C 1.736778 4.211301 7.169752 2.945724 4.263209 17 C 1.719411 6.317009 9.540371 5.003184 5.931282 18 C 2.541084 6.331329 8.806099 4.104953 5.332744 19 C 8.190888 11.560401 12.310147 8.009578 9.135801 20 C 3.986164 7.617636 9.514767 4.782765 6.031372 21 C 4.702628 8.695756 10.862736 6.098527 7.015233 22 C 6.074933 9.921728 11.666176 6.984925 7.919303 23 C 6.761095 10.196348 11.260795 6.791594 7.966051 24 C 6.291546 9.298342 9.966243 5.639278 7.112522 25 C 4.977205 7.980675 9.022047 4.504099 6.096255 26 C 5.266797 2.371879 3.619181 2.355672 3.026413 27 C 6.425758 3.620458 2.345400 2.647564 3.662673 28 C 7.587077 4.073153 1.343352 4.030720 4.681020 29 C 7.825924 3.614678 2.347564 4.941177 5.159366 30 C 6.909550 2.344417 3.603893 4.791505 4.726945 31 C 5.596033 1.358424 4.058273 3.678795 3.697535 32 H 7.992284 6.954054 6.883916 4.779007 3.124255 33 H 6.832261 3.481850 4.982785 4.259392 2.135149 34 H 4.152549 4.778166 5.741806 0.975147 3.181433 35 H 2.840386 2.272329 6.215556 3.353162 4.125903 36 H 2.455739 7.228280 10.618629 6.066307 6.858885 37 H 4.426717 8.696501 11.380518 6.595545 7.263681 38 H 6.773529 10.779297 12.710985 8.004491 8.764692 39 H 7.115390 9.744819 9.815304 5.826399 7.440645 40 H 4.916536 7.368571 8.018387 3.656654 5.603563 41 H 6.572208 4.508162 2.587091 2.252232 3.767844 42 H 8.857827 4.504470 2.586076 5.983499 6.127131 43 H 7.341138 2.553453 4.504704 5.757970 5.456436 44 H 4.192001 2.293615 6.120150 3.357229 2.075654 45 H 3.519863 3.815278 6.768390 2.735851 2.038679 46 H 4.202102 4.644716 5.474537 2.605860 5.162420 47 H 3.441715 4.395128 6.574607 3.930898 5.958365 48 H 4.593717 3.481207 4.884391 3.352511 5.268172 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405793 6.398052 0.000000 9 N 9.121023 11.183700 7.630403 0.000000 10 C 1.317228 1.358431 5.693086 9.865025 0.000000 11 C 2.201807 1.316914 5.648019 11.285167 2.085396 12 C 2.432743 3.601248 3.367188 10.032882 3.470694 13 C 3.305903 4.409372 2.975204 10.018152 4.293875 14 C 4.603990 5.896070 2.478614 10.050285 5.722246 15 C 5.734261 6.926697 3.180201 10.370833 6.775108 16 C 4.694280 6.421765 1.299494 8.886875 5.964222 17 C 6.013430 8.036876 2.302591 7.750877 7.326237 18 C 5.212076 7.343011 1.381418 6.859046 6.510170 19 C 8.191256 10.315508 6.490325 1.156906 9.021862 20 C 5.585418 7.821901 2.466975 5.385414 6.794328 21 C 6.483508 8.736112 3.729489 4.826090 7.647407 22 C 7.202709 9.446489 4.874347 3.504855 8.253534 23 C 7.133446 9.328768 5.087712 2.591600 8.087315 24 C 6.322842 8.473567 4.253275 3.507912 7.279089 25 C 5.497009 7.681185 2.874714 4.829508 6.591793 26 C 4.055335 4.388753 4.436097 11.362561 4.686222 27 C 4.435891 4.483477 5.202360 11.549776 4.812306 28 C 5.526254 5.073473 6.548395 12.868165 5.673259 29 C 6.217022 5.551846 7.214577 13.945337 6.354979 30 C 5.952523 5.471611 6.687912 13.800525 6.259729 31 C 4.938813 4.910859 5.360955 12.573003 5.474815 32 H 2.097375 2.149941 6.306114 9.547609 1.080732 33 H 3.230636 2.143583 6.153176 12.238796 3.144724 34 H 3.183395 4.948482 1.961207 8.168764 4.305882 35 H 5.087979 6.147957 3.317775 10.941573 6.150216 36 H 6.884295 8.930834 3.344343 7.699987 8.181715 37 H 6.847195 9.059572 4.065116 5.629830 8.038643 38 H 8.028168 10.253062 5.831570 3.483623 9.046602 39 H 6.588056 8.618567 4.893814 3.489406 7.420846 40 H 5.097303 7.171908 2.528036 5.643669 6.169296 41 H 4.220441 4.524319 4.955788 10.755312 4.599023 42 H 7.165132 6.279504 8.287545 14.949257 7.182937 43 H 6.744869 6.151118 7.440584 14.702885 7.030043 44 H 3.259609 3.965348 4.086841 10.966465 4.120347 45 H 2.507174 4.178438 2.754725 9.210441 3.736048 46 H 5.621557 6.933438 3.006132 9.654317 6.640459 47 H 6.627320 7.918433 3.469813 10.538747 7.732043 48 H 6.095207 6.952803 4.188041 11.338023 6.996789 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380499 1.552108 0.000000 14 C 4.801651 2.546742 1.563647 0.000000 15 C 5.891903 3.919458 2.561059 1.535051 0.000000 16 C 5.455925 2.975740 2.527323 1.506669 2.481833 17 C 7.229025 4.805503 4.827542 3.916472 4.667652 18 C 6.667997 4.391123 4.281426 3.673975 4.351631 19 C 10.330527 8.961189 8.939253 8.924431 9.274594 20 C 7.366270 5.365357 5.294171 4.938757 5.488065 21 C 8.345224 6.398583 6.530831 6.145090 6.774869 22 C 9.214951 7.475291 7.596901 7.342409 7.890594 23 C 9.213417 7.668149 7.634511 7.542100 7.939730 24 C 8.334301 6.830333 6.609521 6.601391 6.880579 25 C 7.367949 5.636569 5.356558 5.241278 5.570696 26 C 3.313431 2.514658 1.525440 2.537088 3.000443 27 C 3.711291 3.579587 2.535115 3.621904 3.666178 28 C 4.379467 4.715227 3.805638 4.765442 4.658601 29 C 4.705265 5.072307 4.346934 5.118570 5.099418 30 C 4.392297 4.384549 3.843940 4.416954 4.642287 31 C 3.702378 3.103890 2.557424 3.121706 3.620389 32 H 3.128339 4.456548 5.220772 6.623072 7.623294 33 H 1.080486 2.867038 3.580551 4.883182 5.917530 34 H 4.326843 2.644621 1.931329 2.507981 3.107113 35 H 4.933351 2.744577 2.164613 1.092171 2.154603 36 H 8.153270 5.766481 5.886863 4.952380 5.664557 37 H 8.588699 6.546993 6.816539 6.306904 7.048966 38 H 10.049055 8.333758 8.556338 8.272494 8.869290 39 H 8.581190 7.288581 6.952887 7.078241 7.222969 40 H 6.822805 5.152602 4.643081 4.617555 4.797642 41 H 3.979981 3.821845 2.729825 3.865832 3.819176 42 H 5.535996 6.119008 5.429690 6.169033 6.063395 43 H 5.047537 5.061104 4.689135 5.087618 5.353325 44 H 2.737427 1.090178 2.183709 2.824576 4.234385 45 H 3.301969 1.089541 2.177438 2.730625 4.176340 46 H 6.050644 4.215426 2.777059 2.167138 1.091028 47 H 6.849812 4.714547 3.512396 2.173207 1.092111 48 H 5.885040 4.246415 2.832494 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028920 2.501465 3.717648 1.398531 22 C 5.973393 4.403679 3.772249 2.452563 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540147 4.932864 3.762615 2.453797 2.418187 25 C 4.158405 3.753226 2.486497 3.719712 1.397670 26 C 3.869845 6.254707 5.768851 10.311391 6.779082 27 C 4.880530 7.249789 6.575024 10.562604 7.396999 28 C 6.130258 8.536178 7.923468 11.900659 8.774660 29 C 6.575738 8.987569 8.560701 12.938554 9.562237 30 C 5.867736 8.211900 7.964554 12.743821 9.100192 31 C 4.528017 6.853826 6.612096 11.496484 7.769607 32 H 6.742773 7.914518 7.011132 8.798202 7.081458 33 H 5.746387 7.658065 7.228182 11.255320 8.074466 34 H 2.474107 4.225376 3.211217 7.113474 3.810185 35 H 2.119766 4.262938 4.330782 9.802266 5.703120 36 H 3.490692 1.079139 2.203808 6.596898 2.931258 37 H 4.821506 2.743977 2.723854 4.582883 2.157278 38 H 6.860836 5.069337 4.645772 2.670526 3.401931 39 H 6.182214 5.870256 4.631730 2.672863 3.401049 40 H 3.778540 4.019618 2.684242 4.593211 2.146478 41 H 4.904324 7.156605 6.307589 9.811095 6.943522 42 H 7.639391 10.053115 9.636628 13.957844 10.632574 43 H 6.506228 8.763116 8.656873 13.628142 9.867357 44 H 3.400069 5.170438 5.022230 9.879302 6.135973 45 H 2.558892 3.943966 3.543065 8.124861 4.482531 46 H 2.770012 4.799542 4.202640 8.595143 5.103872 47 H 2.686104 4.466797 4.388920 9.434076 5.580476 48 H 3.436651 5.700049 5.408249 10.257248 6.537440 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042194 9.084501 9.045291 7.945189 6.735483 27 C 8.719934 9.630806 9.394187 8.181401 7.095208 28 C 10.100123 11.012929 10.754794 9.521529 8.457583 29 C 10.849754 11.861609 11.730251 10.552630 9.408179 30 C 10.321271 11.431537 11.461761 10.378845 9.147444 31 C 8.966262 10.098750 10.187352 9.154949 7.893513 32 H 7.840364 8.276844 8.007555 7.257021 6.763343 33 H 9.082922 10.036307 10.088916 9.190241 8.144482 34 H 5.130289 6.017340 5.859953 4.746451 3.564707 35 H 6.797622 8.066601 8.396721 7.543983 6.170925 36 H 2.929306 4.245968 5.259983 5.268292 4.272709 37 H 1.084137 2.132385 3.384096 3.865751 3.395237 38 H 2.146017 1.083745 2.152916 3.400225 3.866863 39 H 3.865641 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285355 9.081961 8.713679 7.448309 6.463009 42 H 11.926871 12.928197 12.768850 11.571007 10.447686 43 H 11.040676 12.203096 12.317374 11.281495 10.017636 44 H 7.090716 8.244590 8.557837 7.787051 6.556661 45 H 5.413401 6.511693 6.812649 6.099659 4.913856 46 H 6.457835 7.445102 7.323654 6.167773 4.937642 47 H 6.776723 7.932024 8.084692 7.119818 5.807985 48 H 7.837829 8.941687 8.944257 7.835609 6.553096 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660967 5.655527 6.493266 7.263042 7.268212 33 H 3.139890 3.619098 4.026109 4.049362 3.616197 34 H 3.201537 3.615003 4.998084 5.879701 5.637723 35 H 2.758634 4.033980 4.985813 5.040563 4.088530 36 H 7.308522 8.324964 9.605878 10.026597 9.206673 37 H 8.337275 9.154987 10.520295 11.155496 10.503018 38 H 10.059576 10.651285 12.034959 12.853453 12.376997 39 H 8.172585 8.225677 9.514347 10.638511 10.605618 40 H 5.921371 6.165203 7.505958 8.506557 8.338135 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726124 3.969156 4.899085 4.952545 4.021227 45 H 3.460110 4.490117 5.708637 6.124917 5.416837 46 H 3.319210 3.651112 4.734090 5.440785 5.224103 47 H 4.011040 4.727886 5.640799 5.965559 5.414584 48 H 2.674017 3.196304 3.933210 4.245560 3.861649 31 32 33 34 35 31 C 0.000000 32 H 6.516374 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934882 4.911536 0.000000 35 H 2.822055 7.124888 4.814836 3.506071 0.000000 36 H 7.851664 8.718854 8.589371 5.264571 5.207348 37 H 9.126899 8.298055 9.263214 5.657326 6.806056 38 H 11.029183 9.025828 10.875294 7.038954 8.934047 39 H 9.456520 7.310888 9.459555 5.028761 8.083670 40 H 7.142061 6.411549 7.557790 2.781608 5.630649 41 H 3.363022 5.300989 4.159891 3.175949 4.518451 42 H 3.383933 8.049163 4.813705 6.931872 6.047465 43 H 2.131760 8.058567 4.140103 6.556103 4.556131 44 H 2.785544 5.155751 2.705611 3.635895 2.578553 45 H 4.092611 4.583715 3.796949 2.550765 3.021607 46 H 4.245173 7.382256 6.227274 2.679903 3.059485 47 H 4.435594 8.574539 6.849005 3.916084 2.519362 48 H 3.077757 7.890647 5.746835 3.777887 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318221 0.000000 38 H 4.710398 2.458444 0.000000 39 H 6.280018 4.949500 4.293819 0.000000 40 H 4.740662 4.289741 4.949693 2.472888 0.000000 41 H 8.232535 8.831823 10.124648 7.389892 5.487408 42 H 11.088043 12.237915 13.925115 11.616302 9.525975 43 H 9.708388 11.138147 13.116471 11.561534 9.251109 44 H 6.066290 7.098695 9.049549 8.302176 6.116817 45 H 4.852498 5.510530 7.327804 6.672197 4.604561 46 H 5.807951 6.890393 8.470658 6.393361 4.055638 47 H 5.354504 6.961463 8.862519 7.537735 5.147844 48 H 6.693433 8.112302 9.930207 8.103160 5.716236 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458670 5.951115 4.496255 0.000000 45 H 4.572977 7.182441 6.060085 1.771719 0.000000 46 H 3.492039 6.395909 6.057945 4.764043 4.401441 47 H 4.896174 6.880265 5.993623 4.925792 4.822367 48 H 3.557664 5.141867 4.557527 4.424710 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308886 0.0724172 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5199598520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1847. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2868 34. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1847. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2868 34. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000334 -0.000000624 -0.000000544 2 9 0.000000018 -0.000000032 -0.000000197 3 9 0.000000778 0.000000795 0.000000328 4 8 0.000000328 0.000000151 0.000000111 5 7 -0.000000601 0.000000234 0.000000688 6 7 -0.000000381 0.000000252 0.000000249 7 7 0.000000026 0.000000413 0.000000782 8 7 -0.000000143 -0.000000088 -0.000000315 9 7 -0.000000399 -0.000000085 0.000000053 10 6 -0.000000536 0.000000511 0.000000863 11 6 -0.000000628 -0.000000226 0.000000565 12 6 0.000000017 0.000000101 0.000000067 13 6 -0.000000138 0.000000133 0.000000164 14 6 0.000000260 -0.000000013 -0.000000289 15 6 0.000000337 -0.000000069 -0.000000383 16 6 0.000000273 -0.000000405 -0.000000165 17 6 -0.000000183 -0.000000616 -0.000000601 18 6 -0.000000077 -0.000000423 -0.000000351 19 6 -0.000000289 -0.000000277 0.000000079 20 6 -0.000000240 -0.000000322 -0.000000287 21 6 -0.000000402 -0.000000599 -0.000000221 22 6 -0.000000593 -0.000000414 -0.000000194 23 6 -0.000000215 -0.000000273 -0.000000022 24 6 -0.000000128 -0.000000009 -0.000000149 25 6 0.000000111 -0.000000132 -0.000000166 26 6 0.000000373 0.000000167 0.000000064 27 6 0.000000446 0.000000403 0.000000237 28 6 0.000000425 0.000000674 0.000000375 29 6 0.000000566 0.000000505 0.000000105 30 6 0.000000372 0.000000313 0.000000098 31 6 0.000000243 0.000000203 -0.000000055 32 1 -0.000000579 0.000000468 0.000000863 33 1 -0.000000302 0.000000404 0.000000376 34 1 0.000000120 0.000000146 -0.000000052 35 1 0.000000101 -0.000000251 -0.000000287 36 1 -0.000000331 -0.000000777 -0.000000639 37 1 -0.000000495 -0.000000747 -0.000000331 38 1 -0.000000620 -0.000000608 -0.000000193 39 1 0.000000088 0.000000109 0.000000058 40 1 0.000000150 -0.000000007 -0.000000005 41 1 0.000000428 0.000000543 0.000000281 42 1 0.000000633 0.000000654 0.000000262 43 1 0.000000312 0.000000246 0.000000018 44 1 -0.000000278 -0.000000174 0.000000099 45 1 -0.000000379 -0.000000148 -0.000000008 46 1 0.000000621 0.000000067 -0.000000310 47 1 0.000000621 -0.000000180 -0.000000607 48 1 0.000000626 0.000000008 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000863 RMS 0.000000382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000093 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= 2.86D-11 DEPred=-4.06D-11 R=-7.06D-01 Trust test=-7.06D-01 RLast= 5.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.62900984D-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: 0.53331 0.46669 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R41 2.04808 0.00000 0.00000 -0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 -0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 -0.00000 0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 -0.00000 -0.00000 1.90964 A4 2.10700 0.00000 -0.00000 0.00000 -0.00000 2.10700 A5 2.26603 0.00000 0.00000 -0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96172 0.00000 0.00000 0.00000 0.00000 1.96172 A9 2.00845 -0.00000 -0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 -0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 -0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 -0.00000 0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 -0.00000 0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91267 A26 1.92729 -0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 -0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 0.00000 -0.00000 1.90861 A31 1.90286 0.00000 -0.00000 0.00000 -0.00000 1.90286 A32 1.88928 0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 -0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 -0.00000 0.00000 0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 -0.00000 0.00000 -0.00000 1.88901 A39 1.98293 0.00000 -0.00000 0.00000 -0.00000 1.98293 A40 2.13722 0.00000 -0.00000 0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 -0.00000 0.00000 2.16270 A42 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 -0.00000 -0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 -0.00000 -0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 -0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 -0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 -0.00000 0.00000 0.00000 0.00000 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D115 -0.00027 -0.00000 -0.00000 0.00000 0.00000 -0.00027 D116 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.870432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972935 7.928229 6.664843 2 9 0 -2.016158 10.804506 2.820273 3 9 0 2.344738 9.414239 -0.075979 4 8 0 1.087832 8.427467 4.442851 5 7 0 1.127862 11.183928 5.098862 6 7 0 2.113247 10.903760 5.981202 7 7 0 2.743674 12.571521 4.596187 8 7 0 -0.486049 7.382793 6.488526 9 7 0 3.760018 4.253278 12.002154 10 6 0 3.054923 11.759054 5.639430 11 6 0 1.526678 12.177269 4.283538 12 6 0 -0.105708 10.428688 5.104397 13 6 0 -0.056818 9.192873 4.166629 14 6 0 -1.345877 8.330518 4.365782 15 6 0 -1.351003 7.105462 3.440799 16 6 0 -1.469444 7.876120 5.796972 17 6 0 -2.189789 7.236985 8.030581 18 6 0 -0.870078 7.019981 7.764929 19 6 0 2.981385 4.724875 11.288181 20 6 0 0.124259 6.439268 8.684716 21 6 0 -0.111577 6.383549 10.062092 22 6 0 0.818882 5.820935 10.917636 23 6 0 2.013431 5.307969 10.404202 24 6 0 2.263982 5.367292 9.031246 25 6 0 1.324878 5.929089 8.183005 26 6 0 0.055938 9.654894 2.717219 27 6 0 1.166450 9.314380 1.949500 28 6 0 1.262918 9.758383 0.642232 29 6 0 0.289384 10.541634 0.048763 30 6 0 -0.823596 10.889369 0.803621 31 6 0 -0.916899 10.443655 2.108420 32 1 0 3.998570 11.804328 6.164274 33 1 0 0.904255 12.576105 3.495521 34 1 0 0.953514 8.014716 5.316067 35 1 0 -2.208339 8.957922 4.130494 36 1 0 -2.739652 7.013096 8.931727 37 1 0 -1.023487 6.799327 10.475494 38 1 0 0.630547 5.783545 11.984236 39 1 0 3.191701 4.971117 8.635007 40 1 0 1.514445 5.971019 7.117713 41 1 0 1.950176 8.707158 2.381133 42 1 0 0.405460 10.868379 -0.977349 43 1 0 -1.620078 11.499979 0.395492 44 1 0 -0.926501 11.086829 4.818675 45 1 0 -0.258413 10.105041 6.133491 46 1 0 -0.459424 6.501155 3.614703 47 1 0 -2.233412 6.489513 3.626989 48 1 0 -1.363268 7.411812 2.393486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895826 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655783 4.232945 4.793053 0.000000 5 N 5.465199 3.901383 5.602818 2.833730 0.000000 6 N 5.932149 5.201279 6.241931 3.090311 1.352036 7 N 7.649778 5.378867 5.653028 4.465255 2.188366 8 N 2.552095 5.244562 7.431881 2.784463 4.357120 9 N 9.344774 12.672401 13.210596 9.039220 10.130034 10 C 7.215383 5.880023 6.218394 4.049780 2.082438 11 C 6.631098 4.071524 5.225796 3.778754 1.345561 12 C 4.111967 3.001380 5.819802 2.422203 1.446413 13 C 4.042787 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993074 5.875741 2.436859 3.846913 15 C 3.701631 3.809253 5.599703 2.949529 5.052507 16 C 1.736778 4.211303 7.169752 2.945724 4.263208 17 C 1.719411 6.317013 9.540371 5.003184 5.931284 18 C 2.541084 6.331331 8.806097 4.104952 5.332741 19 C 8.190888 11.560398 12.310142 8.009574 9.135785 20 C 3.986164 7.617636 9.514765 4.782764 6.031365 21 C 4.702628 8.695760 10.862737 6.098529 7.015233 22 C 6.074933 9.921730 11.666176 6.984926 7.919299 23 C 6.761095 10.196346 11.260791 6.791591 7.966037 24 C 6.291547 9.298338 9.966236 5.639270 7.112501 25 C 4.977206 7.980671 9.022040 4.504091 6.096235 26 C 5.266799 2.371879 3.619181 2.355671 3.026415 27 C 6.425759 3.620458 2.345400 2.647564 3.662674 28 C 7.587078 4.073153 1.343352 4.030719 4.681023 29 C 7.825926 3.614677 2.347564 4.941177 5.159369 30 C 6.909554 2.344417 3.603893 4.791505 4.726950 31 C 5.596037 1.358424 4.058273 3.678795 3.697539 32 H 7.992284 6.954060 6.883927 4.779005 3.124255 33 H 6.832273 3.481858 4.982771 4.259382 2.135149 34 H 4.152551 4.778166 5.741805 0.975147 3.181427 35 H 2.840387 2.272330 6.215558 3.353162 4.125903 36 H 2.455739 7.228285 10.618629 6.066307 6.858888 37 H 4.426717 8.696508 11.380522 6.595551 7.263690 38 H 6.773529 10.779300 12.710986 8.004494 8.764692 39 H 7.115391 9.744812 9.815293 5.826388 7.440617 40 H 4.916537 7.368564 8.018376 3.656641 5.603536 41 H 6.572208 4.508162 2.587091 2.252231 3.767844 42 H 8.857829 4.504470 2.586076 5.983499 6.127135 43 H 7.341142 2.553453 4.504704 5.757970 5.456441 44 H 4.192014 2.293615 6.120147 3.357229 2.075654 45 H 3.519868 3.815276 6.768391 2.735853 2.038678 46 H 4.202098 4.644714 5.474533 2.605861 5.162418 47 H 3.441708 4.395129 6.574607 3.930898 5.958364 48 H 4.593713 3.481205 4.884392 3.352514 5.268173 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405783 6.398043 0.000000 9 N 9.120999 11.183670 7.630403 0.000000 10 C 1.317228 1.358431 5.693075 9.864993 0.000000 11 C 2.201806 1.316914 5.648012 11.285144 2.085396 12 C 2.432743 3.601248 3.367187 10.032874 3.470694 13 C 3.305903 4.409370 2.975203 10.018148 4.293875 14 C 4.603987 5.896069 2.478614 10.050285 5.722245 15 C 5.734260 6.926695 3.180204 10.370838 6.775107 16 C 4.694275 6.421763 1.299494 8.886875 5.964218 17 C 6.013427 8.036877 2.302590 7.750878 7.326234 18 C 5.212068 7.343005 1.381418 6.859046 6.510161 19 C 8.191233 10.315481 6.490325 1.156906 9.021833 20 C 5.585405 7.821888 2.466975 5.385414 6.794312 21 C 6.483503 8.736108 3.729490 4.826090 7.647399 22 C 7.202699 9.446479 4.874348 3.504855 8.253521 23 C 7.133426 9.328744 5.087712 2.591600 8.087289 24 C 6.322813 8.473534 4.253274 3.507912 7.279054 25 C 5.496982 7.681156 2.874713 4.829508 6.591762 26 C 4.055338 4.388754 4.436096 11.362556 4.686226 27 C 4.435896 4.483476 5.202359 11.549771 4.812311 28 C 5.526260 5.073475 6.548394 12.868159 5.673266 29 C 6.217028 5.551851 7.214577 13.945332 6.354988 30 C 5.952529 5.471619 6.687911 13.800521 6.259737 31 C 4.938818 4.910865 5.360954 12.572999 5.474822 32 H 2.097375 2.149941 6.306102 9.547571 1.080732 33 H 3.230636 2.143583 6.153171 12.238776 3.144724 34 H 3.183388 4.948472 1.961206 8.168760 4.305874 35 H 5.087977 6.147959 3.317775 10.941572 6.150216 36 H 6.884293 8.930837 3.344343 7.699988 8.181713 37 H 6.847199 9.059579 4.065118 5.629829 8.038646 38 H 8.028164 10.253057 5.831570 3.483623 9.046594 39 H 6.588019 8.618523 4.893813 3.489406 7.420801 40 H 5.097269 7.171870 2.528034 5.643668 6.169258 41 H 4.220444 4.524313 4.955786 10.755307 4.599025 42 H 7.165139 6.279510 8.287544 14.949252 7.182947 43 H 6.744875 6.151127 7.440584 14.702881 7.030052 44 H 3.259609 3.965349 4.086843 10.966460 4.120347 45 H 2.507173 4.178439 2.754724 9.210436 3.736047 46 H 5.621555 6.933433 3.006136 9.654324 6.640456 47 H 6.627317 7.918431 3.469815 10.538754 7.732041 48 H 6.095208 6.952803 4.188043 11.338029 6.996791 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380496 1.552108 0.000000 14 C 4.801649 2.546742 1.563647 0.000000 15 C 5.891900 3.919458 2.561060 1.535051 0.000000 16 C 5.455924 2.975742 2.527324 1.506669 2.481833 17 C 7.229029 4.805508 4.827544 3.916472 4.667650 18 C 6.667994 4.391124 4.281426 3.673975 4.351631 19 C 10.330507 8.961183 8.939249 8.924431 9.274598 20 C 7.366261 5.365355 5.294170 4.938757 5.488067 21 C 8.345224 6.398588 6.530833 6.145091 6.774870 22 C 9.214945 7.475293 7.596901 7.342410 7.890596 23 C 9.213399 7.668144 7.634508 7.542100 7.939734 24 C 8.334275 6.830322 6.609514 6.601390 6.880585 25 C 7.367925 5.636559 5.356552 5.241278 5.570701 26 C 3.313428 2.514658 1.525440 2.537088 3.000442 27 C 3.711284 3.579587 2.535115 3.621904 3.666178 28 C 4.379462 4.715227 3.805638 4.765442 4.658600 29 C 4.705265 5.072307 4.346934 5.118571 5.099417 30 C 4.392300 4.384549 3.843940 4.416955 4.642286 31 C 3.702381 3.103890 2.557425 3.121707 3.620389 32 H 3.128339 4.456548 5.220772 6.623070 7.623293 33 H 1.080487 2.867038 3.580546 4.883182 5.917527 34 H 4.326833 2.644620 1.931329 2.507982 3.107116 35 H 4.933353 2.744577 2.164613 1.092171 2.154603 36 H 8.153276 5.766488 5.886865 4.952380 5.664554 37 H 8.588709 6.547004 6.816545 6.306906 7.048966 38 H 10.049055 8.333763 8.556340 8.272495 8.869291 39 H 8.581155 7.288566 6.952877 7.078240 7.222976 40 H 6.822773 5.152586 4.643070 4.617554 4.797650 41 H 3.979971 3.821845 2.729825 3.865832 3.819176 42 H 5.535997 6.119009 5.429691 6.169033 6.063394 43 H 5.047543 5.061104 4.689136 5.087619 5.353323 44 H 2.737429 1.090178 2.183709 2.824578 4.234387 45 H 3.301969 1.089541 2.177438 2.730624 4.176340 46 H 6.050637 4.215426 2.777059 2.167138 1.091028 47 H 6.849810 4.714548 3.512396 2.173207 1.092111 48 H 5.885038 4.246415 2.832495 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718350 3.028920 2.501465 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452563 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793821 24 C 5.540147 4.932865 3.762616 2.453797 2.418187 25 C 4.158404 3.753227 2.486497 3.719712 1.397670 26 C 3.869845 6.254709 5.768851 10.311387 6.779081 27 C 4.880529 7.249790 6.575023 10.562599 7.396997 28 C 6.130258 8.536178 7.923467 11.900654 8.774658 29 C 6.575739 8.987570 8.560702 12.938550 9.562236 30 C 5.867737 8.211902 7.964555 12.743817 9.100192 31 C 4.528019 6.853828 6.612097 11.496481 7.769607 32 H 6.742767 7.914513 7.011121 8.798167 7.081440 33 H 5.746389 7.658073 7.228182 11.255302 8.074460 34 H 2.474107 4.225376 3.211216 7.113470 3.810183 35 H 2.119766 4.262938 4.330782 9.802265 5.703119 36 H 3.490692 1.079139 2.203808 6.596900 2.931259 37 H 4.821507 2.743976 2.723855 4.582882 2.157278 38 H 6.860836 5.069337 4.645773 2.670526 3.401931 39 H 6.182214 5.870257 4.631731 2.672863 3.401049 40 H 3.778540 4.019620 2.684243 4.593211 2.146479 41 H 4.904323 7.156604 6.307588 9.811089 6.943519 42 H 7.639392 10.053116 9.636628 13.957839 10.632573 43 H 6.506229 8.763119 8.656874 13.628138 9.867357 44 H 3.400074 5.170448 5.022235 9.879298 6.135975 45 H 2.558892 3.943971 3.543067 8.124857 4.482531 46 H 2.770012 4.799540 4.202641 8.595150 5.103876 47 H 2.686103 4.466792 4.388920 9.434082 5.580478 48 H 3.436651 5.700047 5.408250 10.257253 6.537442 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042196 9.084502 9.045288 7.945183 6.735477 27 C 8.719936 9.630806 9.394183 8.181394 7.095201 28 C 10.100125 11.012929 10.754790 9.521522 8.457577 29 C 10.849756 11.861609 11.730247 10.552623 9.408173 30 C 10.321273 11.431538 11.461758 10.378839 9.147439 31 C 8.966265 10.098751 10.187350 9.154943 7.893507 32 H 7.840354 8.276827 8.007524 7.256980 6.763309 33 H 9.082925 10.036305 10.088902 9.190218 8.144462 34 H 5.130291 6.017340 5.859950 4.746445 3.564700 35 H 6.797622 8.066601 8.396720 7.543981 6.170924 36 H 2.929306 4.245968 5.259984 5.268295 4.272711 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285356 9.081960 8.713674 7.448301 6.463002 42 H 11.926873 12.928198 12.768846 11.571000 10.447680 43 H 11.040679 12.203097 12.317371 11.281490 10.017631 44 H 7.090724 8.244594 8.557834 7.787043 6.556654 45 H 5.413407 6.511696 6.812646 6.099650 4.913848 46 H 6.457837 7.445106 7.323660 6.167781 4.937649 47 H 6.776722 7.932025 8.084697 7.119826 5.807993 48 H 7.837830 8.941689 8.944262 7.835615 6.553101 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660972 5.655534 6.493276 7.263053 7.268222 33 H 3.139884 3.619085 4.026097 4.049356 3.616197 34 H 3.201537 3.615002 4.998084 5.879700 5.637723 35 H 2.758635 4.033981 4.985814 5.040565 4.088532 36 H 7.308524 8.324964 9.605878 10.026599 9.206676 37 H 8.337281 9.154992 10.520300 11.155501 10.503025 38 H 10.059578 10.651287 12.034961 12.853456 12.377000 39 H 8.172576 8.225666 9.514336 10.638501 10.605609 40 H 5.921362 6.165192 7.505948 8.506548 8.338127 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726122 3.969154 4.899082 4.952543 4.021224 45 H 3.460110 4.490118 5.708637 6.124917 5.416836 46 H 3.319208 3.651110 4.734087 5.440782 5.224100 47 H 4.011040 4.727886 5.640799 5.965559 5.414584 48 H 2.674017 3.196305 3.933210 4.245559 3.861648 31 32 33 34 35 31 C 0.000000 32 H 6.516381 0.000000 33 H 3.128577 4.158446 0.000000 34 H 4.437025 4.934875 4.911526 0.000000 35 H 2.822057 7.124887 4.814840 3.506072 0.000000 36 H 7.851667 8.718849 8.589381 5.264571 5.207348 37 H 9.126906 8.298055 9.263227 5.657331 6.806058 38 H 11.029186 9.025816 10.875296 7.038956 8.934047 39 H 9.456512 7.310837 9.459523 5.028751 8.083668 40 H 7.142053 6.411507 7.557762 2.781595 5.630647 41 H 3.363022 5.300995 4.159876 3.175949 4.518451 42 H 3.383933 8.049176 4.813699 6.931872 6.047467 43 H 2.131760 8.058578 4.140107 6.556103 4.556133 44 H 2.785542 5.155751 2.705614 3.635895 2.578555 45 H 4.092610 4.583714 3.796951 2.550766 3.021604 46 H 4.245171 7.382254 6.227266 2.679906 3.059485 47 H 4.435594 8.574537 6.849003 3.916085 2.519363 48 H 3.077756 7.890650 5.746832 3.777890 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318217 0.000000 38 H 4.710398 2.458444 0.000000 39 H 6.280021 4.949500 4.293819 0.000000 40 H 4.740665 4.289742 4.949693 2.472888 0.000000 41 H 8.232534 8.831827 10.124649 7.389881 5.487396 42 H 11.088044 12.237920 13.925117 11.616292 9.525966 43 H 9.708391 11.138154 13.116475 11.561525 9.251101 44 H 6.066301 7.098709 9.049557 8.302163 6.116805 45 H 4.852504 5.510542 7.327810 6.672185 4.604547 46 H 5.807949 6.890394 8.470660 6.393370 4.055648 47 H 5.354499 6.961459 8.862518 7.537746 5.147856 48 H 6.693430 8.112302 9.930208 8.103167 5.716243 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458668 5.951113 4.496253 0.000000 45 H 4.572979 7.182441 6.060083 1.771719 0.000000 46 H 3.492036 6.395906 6.057943 4.764044 4.401442 47 H 4.896174 6.880265 5.993623 4.925794 4.822366 48 H 3.557666 5.141866 4.557526 4.424710 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308885 0.0724174 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5202475406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1366 735. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000213 -0.000000585 -0.000000539 2 9 0.000000050 -0.000000045 -0.000000180 3 9 0.000000762 0.000000818 0.000000352 4 8 0.000000271 0.000000168 0.000000096 5 7 -0.000000300 -0.000000006 0.000000167 6 7 -0.000000499 0.000000526 0.000000861 7 7 -0.000000272 0.000000335 0.000000752 8 7 -0.000000055 -0.000000146 -0.000000294 9 7 -0.000000448 -0.000000102 0.000000024 10 6 -0.000000374 0.000000243 0.000000521 11 6 -0.000000624 0.000000400 0.000000785 12 6 -0.000000084 -0.000000111 -0.000000022 13 6 -0.000000114 0.000000079 0.000000109 14 6 0.000000243 -0.000000076 -0.000000283 15 6 0.000000389 -0.000000043 -0.000000367 16 6 0.000000135 -0.000000385 -0.000000301 17 6 -0.000000172 -0.000000576 -0.000000568 18 6 -0.000000116 -0.000000450 -0.000000279 19 6 -0.000000083 -0.000000373 0.000000260 20 6 -0.000000216 -0.000000321 -0.000000271 21 6 -0.000000407 -0.000000506 -0.000000307 22 6 -0.000000640 -0.000000347 -0.000000147 23 6 -0.000000306 -0.000000242 -0.000000083 24 6 -0.000000127 -0.000000066 -0.000000264 25 6 -0.000000001 -0.000000135 -0.000000147 26 6 0.000000311 0.000000188 0.000000076 27 6 0.000000463 0.000000427 0.000000214 28 6 0.000000453 0.000000654 0.000000341 29 6 0.000000557 0.000000519 0.000000135 30 6 0.000000375 0.000000296 0.000000083 31 6 0.000000199 0.000000185 -0.000000047 32 1 -0.000000579 0.000000451 0.000000869 33 1 -0.000000271 0.000000345 0.000000484 34 1 0.000000112 0.000000122 -0.000000004 35 1 0.000000119 -0.000000239 -0.000000307 36 1 -0.000000315 -0.000000766 -0.000000632 37 1 -0.000000473 -0.000000692 -0.000000338 38 1 -0.000000587 -0.000000583 -0.000000163 39 1 0.000000083 0.000000043 0.000000062 40 1 0.000000131 -0.000000038 -0.000000040 41 1 0.000000442 0.000000543 0.000000281 42 1 0.000000632 0.000000651 0.000000262 43 1 0.000000321 0.000000229 0.000000012 44 1 -0.000000260 -0.000000138 0.000000087 45 1 -0.000000357 -0.000000156 0.000000061 46 1 0.000000611 0.000000061 -0.000000312 47 1 0.000000606 -0.000000183 -0.000000603 48 1 0.000000628 0.000000028 -0.000000398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000869 RMS 0.000000375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000061 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= 3.18D-12 DEPred=-1.87D-11 R=-1.70D-01 Trust test=-1.70D-01 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-5.31868531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132178D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 -0.00000 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0.00000 1.86977 A3 1.90964 -0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10700 0.00000 0.00000 0.00000 0.00000 2.10700 A5 2.26603 -0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96172 0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 -0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 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-0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.040536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972932 7.928228 6.664841 2 9 0 -2.016160 10.804502 2.820272 3 9 0 2.344742 9.414249 -0.075977 4 8 0 1.087833 8.427468 4.442851 5 7 0 1.127857 11.183929 5.098865 6 7 0 2.113241 10.903762 5.981205 7 7 0 2.743665 12.571528 4.596194 8 7 0 -0.486047 7.382790 6.488523 9 7 0 3.760014 4.253272 12.002155 10 6 0 3.054917 11.759056 5.639432 11 6 0 1.526669 12.177277 4.283547 12 6 0 -0.105711 10.428686 5.104397 13 6 0 -0.056818 9.192871 4.166628 14 6 0 -1.345875 8.330513 4.365779 15 6 0 -1.350997 7.105458 3.440796 16 6 0 -1.469442 7.876117 5.796969 17 6 0 -2.189786 7.236987 8.030580 18 6 0 -0.870076 7.019981 7.764927 19 6 0 2.981382 4.724871 11.288182 20 6 0 0.124261 6.439268 8.684715 21 6 0 -0.111565 6.383574 10.062094 22 6 0 0.818893 5.820959 10.917639 23 6 0 2.013430 5.307967 10.404202 24 6 0 2.263970 5.367264 9.031243 25 6 0 1.324868 5.929063 8.183002 26 6 0 0.055939 9.654894 2.717219 27 6 0 1.166452 9.314384 1.949500 28 6 0 1.262921 9.758389 0.642233 29 6 0 0.289386 10.541638 0.048764 30 6 0 -0.823596 10.889370 0.803621 31 6 0 -0.916900 10.443654 2.108420 32 1 0 3.998565 11.804330 6.164276 33 1 0 0.904244 12.576115 3.495532 34 1 0 0.953515 8.014716 5.316066 35 1 0 -2.208339 8.957916 4.130490 36 1 0 -2.739648 7.013098 8.931727 37 1 0 -1.023465 6.799373 10.475496 38 1 0 0.630567 5.783589 11.984241 39 1 0 3.191679 4.971069 8.635002 40 1 0 1.514426 5.970975 7.117707 41 1 0 1.950180 8.707163 2.381133 42 1 0 0.405462 10.868385 -0.977348 43 1 0 -1.620079 11.499978 0.395492 44 1 0 -0.926505 11.086826 4.818675 45 1 0 -0.258417 10.105038 6.133490 46 1 0 -0.459417 6.501153 3.614702 47 1 0 -2.233405 6.489508 3.626985 48 1 0 -1.363261 7.411808 2.393483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895822 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655781 4.232945 4.793053 0.000000 5 N 5.465193 3.901383 5.602818 2.833731 0.000000 6 N 5.932143 5.201279 6.241931 3.090312 1.352036 7 N 7.649772 5.378868 5.653029 4.465258 2.188366 8 N 2.552095 5.244562 7.431881 2.784462 4.357120 9 N 9.344774 12.672402 13.210600 9.039223 10.130038 10 C 7.215378 5.880022 6.218390 4.049779 2.082438 11 C 6.631092 4.071525 5.225803 3.778760 1.345561 12 C 4.111962 3.001380 5.819801 2.422203 1.446413 13 C 4.042785 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993074 5.875741 2.436858 3.846914 15 C 3.701634 3.809254 5.599705 2.949528 5.052507 16 C 1.736778 4.211302 7.169752 2.945723 4.263207 17 C 1.719412 6.317011 9.540371 5.003183 5.931278 18 C 2.541084 6.331329 8.806098 4.104951 5.332737 19 C 8.190888 11.560400 12.310145 8.009576 9.135788 20 C 3.986164 7.617635 9.514766 4.782763 6.031363 21 C 4.702628 8.695750 10.862731 6.098521 7.015213 22 C 6.074933 9.921723 11.666171 6.984920 7.919283 23 C 6.761094 10.196347 11.260793 6.791592 7.966039 24 C 6.291545 9.298345 9.966246 5.639281 7.112520 25 C 4.977204 7.980679 9.022050 4.504103 6.096255 26 C 5.266798 2.371879 3.619181 2.355671 3.026416 27 C 6.425758 3.620458 2.345400 2.647564 3.662674 28 C 7.587078 4.073153 1.343352 4.030720 4.681023 29 C 7.825925 3.614678 2.347564 4.941177 5.159369 30 C 6.909552 2.344417 3.603893 4.791505 4.726950 31 C 5.596035 1.358424 4.058273 3.678795 3.697539 32 H 7.992278 6.954059 6.883921 4.779002 3.124255 33 H 6.832267 3.481860 4.982782 4.259389 2.135149 34 H 4.152549 4.778166 5.741806 0.975147 3.181428 35 H 2.840386 2.272330 6.215557 3.353162 4.125904 36 H 2.455740 7.228282 10.618629 6.066306 6.858881 37 H 4.426718 8.696491 11.380509 6.595535 7.263654 38 H 6.773529 10.779289 12.710977 8.004483 8.764666 39 H 7.115389 9.744825 9.815310 5.826405 7.440649 40 H 4.916534 7.368580 8.018395 3.656665 5.603575 41 H 6.572208 4.508162 2.587091 2.252232 3.767844 42 H 8.857828 4.504470 2.586076 5.983499 6.127135 43 H 7.341141 2.553453 4.504704 5.757970 5.456441 44 H 4.192008 2.293615 6.120146 3.357229 2.075654 45 H 3.519862 3.815276 6.768390 2.735853 2.038678 46 H 4.202101 4.644715 5.474537 2.605860 5.162419 47 H 3.441713 4.395129 6.574608 3.930897 5.958364 48 H 4.593716 3.481206 4.884392 3.352511 5.268173 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405782 6.398043 0.000000 9 N 9.121004 11.183675 7.630403 0.000000 10 C 1.317228 1.358431 5.693074 9.864998 0.000000 11 C 2.201806 1.316914 5.648013 11.285149 2.085396 12 C 2.432743 3.601248 3.367186 10.032877 3.470694 13 C 3.305903 4.409371 2.975202 10.018150 4.293874 14 C 4.603988 5.896070 2.478614 10.050286 5.722244 15 C 5.734260 6.926696 3.180203 10.370837 6.775106 16 C 4.694274 6.421762 1.299494 8.886875 5.964216 17 C 6.013421 8.036870 2.302591 7.750876 7.326228 18 C 5.212063 7.343001 1.381418 6.859046 6.510156 19 C 8.191237 10.315485 6.490325 1.156906 9.021837 20 C 5.585402 7.821886 2.466975 5.385414 6.794310 21 C 6.483480 8.736084 3.729487 4.826090 7.647375 22 C 7.202681 9.446459 4.874346 3.504855 8.253501 23 C 7.133428 9.328747 5.087712 2.591600 8.087291 24 C 6.322836 8.473557 4.253277 3.507912 7.279078 25 C 5.497006 7.681179 2.874716 4.829508 6.591785 26 C 4.055339 4.388755 4.436096 11.362559 4.686225 27 C 4.435896 4.483478 5.202359 11.549774 4.812309 28 C 5.526260 5.073476 6.548395 12.868163 5.673264 29 C 6.217029 5.551852 7.214577 13.945335 6.354986 30 C 5.952529 5.471620 6.687911 13.800523 6.259736 31 C 4.938818 4.910866 5.360954 12.573001 5.474821 32 H 2.097375 2.149941 6.306100 9.547576 1.080732 33 H 3.230636 2.143583 6.153172 12.238781 3.144724 34 H 3.183389 4.948473 1.961205 8.168762 4.305873 35 H 5.087978 6.147960 3.317775 10.941573 6.150216 36 H 6.884285 8.930829 3.344344 7.699986 8.181706 37 H 6.847159 9.059538 4.065113 5.629830 8.038605 38 H 8.028134 10.253026 5.831568 3.483623 9.046562 39 H 6.588059 8.618565 4.893817 3.489406 7.420843 40 H 5.097314 7.171914 2.528040 5.643669 6.169303 41 H 4.220445 4.524315 4.955786 10.755311 4.599023 42 H 7.165140 6.279511 8.287545 14.949255 7.182945 43 H 6.744876 6.151128 7.440584 14.702883 7.030051 44 H 3.259609 3.965349 4.086842 10.966463 4.120347 45 H 2.507172 4.178438 2.754723 9.210438 3.736048 46 H 5.621555 6.933435 3.006134 9.654322 6.640454 47 H 6.627318 7.918432 3.469815 10.538753 7.732040 48 H 6.095208 6.952804 4.188042 11.338027 6.996788 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380500 1.552108 0.000000 14 C 4.801652 2.546742 1.563647 0.000000 15 C 5.891904 3.919458 2.561059 1.535051 0.000000 16 C 5.455924 2.975740 2.527323 1.506669 2.481833 17 C 7.229022 4.805503 4.827542 3.916472 4.667653 18 C 6.667990 4.391121 4.281425 3.673975 4.351632 19 C 10.330511 8.961185 8.939251 8.924432 9.274598 20 C 7.366259 5.365353 5.294170 4.938757 5.488067 21 C 8.345203 6.398572 6.530824 6.145088 6.774872 22 C 9.214928 7.475281 7.596895 7.342408 7.890598 23 C 9.213402 7.668145 7.634509 7.542100 7.939733 24 C 8.334297 6.830336 6.609524 6.601393 6.880581 25 C 7.367947 5.636574 5.356562 5.241281 5.570697 26 C 3.313434 2.514658 1.525440 2.537089 3.000443 27 C 3.711292 3.579587 2.535115 3.621905 3.666179 28 C 4.379469 4.715227 3.805638 4.765442 4.658601 29 C 4.705271 5.072306 4.346934 5.118571 5.099419 30 C 4.392304 4.384549 3.843940 4.416955 4.642288 31 C 3.702385 3.103890 2.557425 3.121707 3.620390 32 H 3.128339 4.456548 5.220771 6.623069 7.623290 33 H 1.080487 2.867038 3.580551 4.883186 5.917533 34 H 4.326837 2.644620 1.931329 2.507982 3.107115 35 H 4.933355 2.744577 2.164613 1.092171 2.154603 36 H 8.153268 5.766482 5.886863 4.952380 5.664557 37 H 8.588671 6.546975 6.816528 6.306900 7.048969 38 H 10.049027 8.333743 8.556329 8.272491 8.869294 39 H 8.581192 7.288590 6.952893 7.078244 7.222970 40 H 6.822815 5.152615 4.643091 4.617559 4.797642 41 H 3.979979 3.821844 2.729825 3.865833 3.819177 42 H 5.536002 6.119008 5.429690 6.169034 6.063395 43 H 5.047546 5.061104 4.689136 5.087619 5.353325 44 H 2.737427 1.090178 2.183709 2.824579 4.234387 45 H 3.301968 1.089541 2.177438 2.730624 4.176340 46 H 6.050643 4.215426 2.777059 2.167138 1.091028 47 H 6.849814 4.714548 3.512396 2.173207 1.092111 48 H 5.885043 4.246415 2.832494 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739096 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718348 3.028922 2.501465 3.717648 1.398531 22 C 5.973392 4.403680 3.772249 2.452564 2.418836 23 C 6.320790 5.198290 4.267478 1.434696 2.793821 24 C 5.540148 4.932863 3.762615 2.453798 2.418187 25 C 4.158406 3.753224 2.486497 3.719713 1.397670 26 C 3.869845 6.254708 5.768850 10.311390 6.779081 27 C 4.880529 7.249789 6.575023 10.562602 7.396997 28 C 6.130258 8.536178 7.923467 11.900657 8.774658 29 C 6.575739 8.987569 8.560701 12.938553 9.562236 30 C 5.867737 8.211901 7.964554 12.743819 9.100192 31 C 4.528018 6.853826 6.612096 11.496483 7.769606 32 H 6.742765 7.914506 7.011116 8.798171 7.081436 33 H 5.746389 7.658066 7.228179 11.255306 8.074459 34 H 2.474106 4.225375 3.211215 7.113472 3.810183 35 H 2.119766 4.262938 4.330782 9.802266 5.703119 36 H 3.490692 1.079139 2.203808 6.596897 2.931257 37 H 4.821503 2.743980 2.723854 4.582883 2.157278 38 H 6.860834 5.069338 4.645772 2.670527 3.401931 39 H 6.182216 5.870254 4.631730 2.672863 3.401049 40 H 3.778543 4.019615 2.684242 4.593212 2.146478 41 H 4.904323 7.156604 6.307588 9.811093 6.943520 42 H 7.639392 10.053116 9.636627 13.957842 10.632573 43 H 6.506229 8.763118 8.656873 13.628140 9.867357 44 H 3.400073 5.170443 5.022232 9.879300 6.135974 45 H 2.558890 3.943965 3.543062 8.124859 4.482528 46 H 2.770012 4.799542 4.202641 8.595148 5.103875 47 H 2.686104 4.466797 4.388922 9.434081 5.580479 48 H 3.436651 5.700049 5.408250 10.257252 6.537442 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042188 9.084495 9.045289 7.945192 6.735487 27 C 8.719928 9.630801 9.394186 8.181404 7.095212 28 C 10.100117 11.012924 10.754792 9.521531 8.457586 29 C 10.849748 11.861603 11.730249 10.552633 9.408182 30 C 10.321265 11.431532 11.461760 10.378848 9.147448 31 C 8.966256 10.098744 10.187351 9.154952 7.893516 32 H 7.840328 8.276805 8.007526 7.257006 6.763333 33 H 9.082905 10.036289 10.088904 9.190238 8.144482 34 H 5.130282 6.017334 5.859951 4.746454 3.564711 35 H 6.797619 8.066599 8.396720 7.543984 6.170927 36 H 2.929309 4.245969 5.259982 5.268289 4.272705 37 H 1.084137 2.132386 3.384096 3.865752 3.395237 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285349 9.081955 8.713677 7.448311 6.463013 42 H 11.926866 12.928192 12.768848 11.571010 10.447689 43 H 11.040670 12.203091 12.317372 11.281498 10.017640 44 H 7.090709 8.244582 8.557835 7.787056 6.556668 45 H 5.413390 6.511683 6.812647 6.099664 4.913863 46 H 6.457839 7.445108 7.323658 6.167776 4.937643 47 H 6.776729 7.932031 8.084697 7.119819 5.807986 48 H 7.837831 8.941690 8.944260 7.835612 6.553098 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660970 5.655531 6.493272 7.263050 7.268220 33 H 3.139893 3.619096 4.026108 4.049365 3.616204 34 H 3.201537 3.615003 4.998084 5.879701 5.637723 35 H 2.758635 4.033981 4.985814 5.040565 4.088531 36 H 7.308523 8.324964 9.605878 10.026598 9.206674 37 H 8.337264 9.154978 10.520285 11.155486 10.503009 38 H 10.059568 10.651277 12.034951 12.853445 12.376989 39 H 8.172592 8.225683 9.514353 10.638517 10.605624 40 H 5.921380 6.165211 7.505966 8.506565 8.338144 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726122 3.969154 4.899081 4.952542 4.021224 45 H 3.460110 4.490117 5.708637 6.124917 5.416836 46 H 3.319210 3.651112 4.734090 5.440785 5.224103 47 H 4.011040 4.727887 5.640800 5.965560 5.414585 48 H 2.674017 3.196305 3.933211 4.245561 3.861649 31 32 33 34 35 31 C 0.000000 32 H 6.516380 0.000000 33 H 3.128584 4.158446 0.000000 34 H 4.437025 4.934872 4.911531 0.000000 35 H 2.822056 7.124887 4.814842 3.506071 0.000000 36 H 7.851665 8.718842 8.589373 5.264570 5.207349 37 H 9.126889 8.298012 9.263191 5.657316 6.806051 38 H 11.029175 9.025781 10.875270 7.038947 8.934044 39 H 9.456527 7.310883 9.459558 5.028767 8.083673 40 H 7.142070 6.411553 7.557801 2.781620 5.630653 41 H 3.363022 5.300990 4.159887 3.175950 4.518451 42 H 3.383933 8.049172 4.813708 6.931872 6.047467 43 H 2.131760 8.058577 4.140112 6.556103 4.556132 44 H 2.785542 5.155752 2.705611 3.635895 2.578556 45 H 4.092610 4.583714 3.796949 2.550766 3.021604 46 H 4.245173 7.382251 6.227274 2.679905 3.059485 47 H 4.435595 8.574534 6.849008 3.916085 2.519362 48 H 3.077757 7.890646 5.746839 3.777888 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318229 0.000000 38 H 4.710402 2.458445 0.000000 39 H 6.280014 4.949500 4.293819 0.000000 40 H 4.740657 4.289741 4.949694 2.472888 0.000000 41 H 8.232534 8.831814 10.124640 7.389899 5.487417 42 H 11.088044 12.237905 13.925107 11.616309 9.525983 43 H 9.708390 11.138138 13.116463 11.561540 9.251117 44 H 6.066295 7.098681 9.049538 8.302185 6.116831 45 H 4.852497 5.510511 7.327789 6.672208 4.604577 46 H 5.807951 6.890398 8.470664 6.393362 4.055637 47 H 5.354505 6.961471 8.862527 7.537735 5.147840 48 H 6.693433 8.112303 9.930210 8.103163 5.716237 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458668 5.951112 4.496253 0.000000 45 H 4.572979 7.182441 6.060083 1.771719 0.000000 46 H 3.492038 6.395909 6.057945 4.764045 4.401441 47 H 4.896175 6.880266 5.993624 4.925794 4.822365 48 H 3.557665 5.141868 4.557528 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308885 0.0724173 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5201536883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000016 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3284. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3128 1506. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000273 -0.000000601 -0.000000552 2 9 0.000000049 -0.000000057 -0.000000199 3 9 0.000000778 0.000000789 0.000000323 4 8 0.000000375 0.000000195 0.000000096 5 7 -0.000000789 0.000000890 0.000000836 6 7 0.000000004 -0.000000323 0.000000014 7 7 -0.000000381 0.000000525 0.000000808 8 7 -0.000000169 -0.000000168 -0.000000317 9 7 -0.000000332 -0.000000143 0.000000114 10 6 -0.000000593 0.000000686 0.000001139 11 6 -0.000000363 -0.000000546 0.000000074 12 6 -0.000000123 0.000000089 0.000000105 13 6 -0.000000085 0.000000114 0.000000162 14 6 0.000000279 0.000000004 -0.000000261 15 6 0.000000320 -0.000000053 -0.000000378 16 6 0.000000124 -0.000000360 -0.000000229 17 6 -0.000000149 -0.000000596 -0.000000627 18 6 -0.000000081 -0.000000445 -0.000000239 19 6 -0.000000562 -0.000000101 -0.000000165 20 6 -0.000000235 -0.000000306 -0.000000341 21 6 -0.000000376 -0.000000671 -0.000000177 22 6 -0.000000454 -0.000000519 -0.000000259 23 6 -0.000000167 -0.000000298 -0.000000008 24 6 -0.000000169 0.000000025 0.000000026 25 6 0.000000206 -0.000000134 -0.000000096 26 6 0.000000360 0.000000208 0.000000069 27 6 0.000000477 0.000000389 0.000000229 28 6 0.000000431 0.000000666 0.000000387 29 6 0.000000547 0.000000510 0.000000086 30 6 0.000000373 0.000000304 0.000000120 31 6 0.000000215 0.000000238 -0.000000054 32 1 -0.000000541 0.000000484 0.000000902 33 1 -0.000000214 0.000000340 0.000000502 34 1 0.000000141 0.000000120 -0.000000039 35 1 0.000000087 -0.000000248 -0.000000288 36 1 -0.000000336 -0.000000772 -0.000000631 37 1 -0.000000530 -0.000000772 -0.000000319 38 1 -0.000000650 -0.000000637 -0.000000231 39 1 0.000000068 0.000000164 0.000000065 40 1 0.000000172 0.000000030 -0.000000014 41 1 0.000000424 0.000000549 0.000000285 42 1 0.000000633 0.000000649 0.000000265 43 1 0.000000315 0.000000237 0.000000027 44 1 -0.000000295 -0.000000186 0.000000101 45 1 -0.000000395 -0.000000165 0.000000024 46 1 0.000000624 0.000000070 -0.000000309 47 1 0.000000630 -0.000000176 -0.000000608 48 1 0.000000629 0.000000001 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001139 RMS 0.000000402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000128 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= -1.82D-12 DEPred=-1.04D-11 R= 1.75D-01 Trust test= 1.75D-01 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.27356296D-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= 2.32132181D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 -0.00000 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2.09652 A59 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A62 2.10009 -0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 -0.00000 0.00000 -0.00000 -0.00000 2.09402 A66 2.10458 -0.00000 0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 0.00000 0.00000 0.00000 0.00000 2.13567 A68 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 -0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 -0.00000 0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06293 A76 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13968 D30 0.89625 -0.00000 0.00000 -0.00003 -0.00003 0.89622 D31 3.01448 0.00000 0.00000 -0.00002 -0.00002 3.01446 D32 -1.15065 0.00000 0.00000 -0.00002 -0.00002 -1.15067 D33 3.02708 -0.00000 0.00000 -0.00002 -0.00002 3.02706 D34 -1.13787 -0.00000 0.00000 -0.00002 -0.00002 -1.13789 D35 0.98018 -0.00000 0.00000 -0.00002 -0.00002 0.98016 D36 -1.16549 -0.00000 0.00000 -0.00003 -0.00003 -1.16551 D37 0.95274 0.00000 0.00000 -0.00002 -0.00002 0.95272 D38 3.07080 0.00000 0.00000 -0.00002 -0.00002 3.07078 D39 -1.04189 0.00000 0.00000 -0.00001 -0.00001 -1.04190 D40 1.08790 -0.00000 0.00000 -0.00001 -0.00001 1.08788 D41 -3.13038 0.00000 0.00000 -0.00001 -0.00001 -3.13039 D42 3.12659 0.00000 0.00000 -0.00001 -0.00001 3.12658 D43 -1.02680 -0.00000 0.00000 -0.00001 -0.00001 -1.02682 D44 1.03811 0.00000 0.00000 -0.00001 -0.00001 1.03809 D45 1.01737 -0.00000 0.00000 -0.00001 -0.00001 1.01735 D46 -3.13603 -0.00000 0.00000 -0.00001 -0.00001 -3.13604 D47 -1.07112 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-0.00000 0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00031 0.00000 0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00027 0.00000 0.00000 -0.00000 -0.00000 -0.00027 D116 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000495 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-1.390738D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972963 7.928182 6.664830 2 9 0 -2.016157 10.804531 2.820274 3 9 0 2.344715 9.414207 -0.075986 4 8 0 1.087813 8.427461 4.442847 5 7 0 1.127882 11.183902 5.098879 6 7 0 2.113240 10.903720 5.981247 7 7 0 2.743757 12.571422 4.596202 8 7 0 -0.486062 7.382813 6.488528 9 7 0 3.760067 4.253373 12.002151 10 6 0 3.054953 11.758974 5.639475 11 6 0 1.526755 12.177202 4.283534 12 6 0 -0.105706 10.428694 5.104396 13 6 0 -0.056833 9.192877 4.166629 14 6 0 -1.345899 8.330536 4.365785 15 6 0 -1.351048 7.105486 3.440793 16 6 0 -1.469463 7.876124 5.796972 17 6 0 -2.189810 7.236940 8.030565 18 6 0 -0.870091 7.019973 7.764923 19 6 0 2.981421 4.724950 11.288178 20 6 0 0.124256 6.439277 8.684710 21 6 0 -0.111616 6.383474 10.062077 22 6 0 0.818855 5.820881 10.917622 23 6 0 2.013454 5.308020 10.404198 24 6 0 2.264040 5.367425 9.031252 25 6 0 1.324924 5.929200 8.183011 26 6 0 0.055926 9.654895 2.717218 27 6 0 1.166432 9.314366 1.949497 28 6 0 1.262902 9.758367 0.642228 29 6 0 0.289376 10.541629 0.048760 30 6 0 -0.823597 10.889379 0.803620 31 6 0 -0.916904 10.443668 2.108420 32 1 0 3.998589 11.804230 6.164341 33 1 0 0.904366 12.576041 3.495491 34 1 0 0.953496 8.014718 5.316067 35 1 0 -2.208357 8.957953 4.130511 36 1 0 -2.739676 7.013030 8.931705 37 1 0 -1.023566 6.799169 10.475475 38 1 0 0.630491 5.783428 11.984214 39 1 0 3.191796 4.971331 8.635021 40 1 0 1.514520 5.971192 7.117727 41 1 0 1.950152 8.707136 2.381129 42 1 0 0.405454 10.868371 -0.977353 43 1 0 -1.620073 11.499998 0.395494 44 1 0 -0.926480 11.086854 4.818661 45 1 0 -0.258435 10.105052 6.133487 46 1 0 -0.459469 6.501174 3.614681 47 1 0 -2.233457 6.489541 3.626994 48 1 0 -1.363327 7.411842 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895864 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655791 4.232947 4.793049 0.000000 5 N 5.465240 3.901403 5.602832 2.833716 0.000000 6 N 5.932164 5.201299 6.241979 3.090313 1.352037 7 N 7.649822 5.378903 5.653015 4.465208 2.188366 8 N 2.552095 5.244563 7.431870 2.784453 4.357088 9 N 9.344779 12.672383 13.210556 9.039193 10.129945 10 C 7.215406 5.880052 6.218429 4.049757 2.082439 11 C 6.631154 4.071557 5.225764 3.778705 1.345561 12 C 4.112016 3.001382 5.819803 2.422203 1.446413 13 C 4.042806 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993076 5.875739 2.436860 3.846910 15 C 3.701601 3.809245 5.599695 2.949537 5.052506 16 C 1.736779 4.211315 7.169748 2.945723 4.263206 17 C 1.719411 6.317041 9.540366 5.003186 5.931305 18 C 2.541086 6.331343 8.806088 4.104948 5.332729 19 C 8.190893 11.560385 12.310107 8.009550 9.135704 20 C 3.986166 7.617640 9.514749 4.782752 6.031328 21 C 4.702628 8.695789 10.862745 6.098546 7.015255 22 C 6.074935 9.921749 11.666175 6.984934 7.919296 23 C 6.761100 10.196338 11.260761 6.791570 7.965967 24 C 6.291552 9.298305 9.966179 5.639219 7.112371 25 C 4.977211 7.980641 9.021988 4.504038 6.096112 26 C 5.266816 2.371879 3.619181 2.355670 3.026427 27 C 6.425766 3.620458 2.345400 2.647561 3.662684 28 C 7.587086 4.073152 1.343353 4.030716 4.681038 29 C 7.825941 3.614677 2.347564 4.941175 5.159391 30 C 6.909577 2.344417 3.603893 4.791503 4.726972 31 C 5.596063 1.358424 4.058273 3.678794 3.697558 32 H 7.992295 6.954089 6.883981 4.778988 3.124256 33 H 6.832348 3.481899 4.982694 4.259325 2.135149 34 H 4.152557 4.778167 5.741802 0.975147 3.181400 35 H 2.840391 2.272337 6.215565 3.353164 4.125903 36 H 2.455737 7.228316 10.618623 6.066310 6.858916 37 H 4.426717 8.696566 11.380556 6.595593 7.263773 38 H 6.773529 10.779333 12.711001 8.004515 8.764722 39 H 7.115397 9.744757 9.815209 5.826311 7.440435 40 H 4.916547 7.368511 8.018296 3.656544 5.603354 41 H 6.572208 4.508162 2.587092 2.252227 3.767845 42 H 8.857843 4.504469 2.586076 5.983496 6.127157 43 H 7.341169 2.553452 4.504704 5.757968 5.456465 44 H 4.192093 2.293612 6.120134 3.357228 2.075655 45 H 3.519907 3.815264 6.768398 2.735865 2.038678 46 H 4.202073 4.644701 5.474507 2.605863 5.162409 47 H 3.441658 4.395129 6.574602 3.930901 5.958362 48 H 4.593686 3.481190 4.884395 3.352531 5.268181 6 7 8 9 10 6 N 0.000000 7 N 2.257682 0.000000 8 N 4.405734 6.397991 0.000000 9 N 9.120879 11.183510 7.630402 0.000000 10 C 1.317228 1.358431 5.693019 9.864830 0.000000 11 C 2.201806 1.316915 5.647973 11.285025 2.085397 12 C 2.432743 3.601247 3.367178 10.032836 3.470694 13 C 3.305909 4.409354 2.975194 10.018124 4.293872 14 C 4.603981 5.896058 2.478615 10.050284 5.722235 15 C 5.734263 6.926676 3.180219 10.370867 6.775100 16 C 4.694257 6.421751 1.299493 8.886875 5.964198 17 C 6.013420 8.036892 2.302589 7.750883 7.326229 18 C 5.212030 7.342975 1.381418 6.859048 6.510118 19 C 8.191120 10.315335 6.490324 1.156906 9.021682 20 C 5.585340 7.821821 2.466975 5.385416 6.794234 21 C 6.483501 8.736112 3.729497 4.826090 7.647390 22 C 7.202672 9.446448 4.874352 3.504856 8.253478 23 C 7.133324 9.328621 5.087712 2.591600 8.087157 24 C 6.322645 8.473333 4.253269 3.507912 7.278845 25 C 5.496822 7.680976 2.874706 4.829508 6.591573 26 C 4.055365 4.388752 4.436089 11.362529 4.686245 27 C 4.435932 4.483460 5.202349 11.549737 4.812333 28 C 5.526304 5.073473 6.548386 12.868125 5.673302 29 C 6.217072 5.551871 7.214571 13.945300 6.355032 30 C 5.952565 5.471651 6.687908 13.800494 6.259779 31 C 4.938846 4.910889 5.360952 12.572975 5.474853 32 H 2.097376 2.149941 6.306039 9.547374 1.080732 33 H 3.230637 2.143582 6.153144 12.238671 3.144724 34 H 3.183363 4.948413 1.961197 8.168737 4.305829 35 H 5.087969 6.147964 3.317771 10.941565 6.150213 36 H 6.884291 8.930864 3.344343 7.700000 8.181716 37 H 6.847260 9.059662 4.065132 5.629828 8.038711 38 H 8.028172 10.253071 5.831577 3.483624 9.046594 39 H 6.587795 8.618247 4.893804 3.489406 7.420520 40 H 5.097047 7.171621 2.528022 5.643667 6.169001 41 H 4.220477 4.524275 4.955774 10.755271 4.599034 42 H 7.165186 6.279535 8.287539 14.949219 7.182996 43 H 6.744910 6.151171 7.440582 14.702856 7.030098 44 H 3.259607 3.965358 4.086850 10.966435 4.120350 45 H 2.507168 4.178443 2.754715 9.210413 3.736047 46 H 5.621555 6.933394 3.006159 9.654364 6.640437 47 H 6.627312 7.918415 3.469827 10.538787 7.732029 48 H 6.095227 6.952797 4.188059 11.338060 6.996801 11 12 13 14 15 11 C 0.000000 12 C 2.529036 0.000000 13 C 3.380476 1.552108 0.000000 14 C 4.801640 2.546742 1.563646 0.000000 15 C 5.891881 3.919459 2.561060 1.535052 0.000000 16 C 5.455922 2.975753 2.527326 1.506669 2.481830 17 C 7.229059 4.805543 4.827554 3.916471 4.667634 18 C 6.667980 4.391135 4.281427 3.673977 4.351635 19 C 10.330400 8.961150 8.939228 8.924431 9.274626 20 C 7.366217 5.365350 5.294163 4.938758 5.488080 21 C 8.345245 6.398628 6.530854 6.145099 6.774872 22 C 9.214937 7.475315 7.596912 7.342417 7.890605 23 C 9.213309 7.668118 7.634491 7.542100 7.939758 24 C 8.334116 6.830252 6.609469 6.601384 6.880621 25 C 7.367781 5.636490 5.356506 5.241271 5.570736 26 C 3.313414 2.514659 1.525440 2.537088 3.000437 27 C 3.711251 3.579588 2.535115 3.621903 3.666172 28 C 4.379440 4.715228 3.805638 4.765441 4.658591 29 C 4.705265 5.072308 4.346935 5.118571 5.099408 30 C 4.392316 4.384549 3.843941 4.416956 4.642277 31 C 3.702395 3.103891 2.557426 3.121708 3.620381 32 H 3.128340 4.456548 5.220772 6.623059 7.623288 33 H 1.080486 2.867040 3.580521 4.883177 5.917503 34 H 4.326780 2.644616 1.931328 2.507986 3.107133 35 H 4.933360 2.744571 2.164613 1.092171 2.154604 36 H 8.153318 5.766528 5.886877 4.952378 5.664534 37 H 8.588802 6.547091 6.816593 6.306924 7.048958 38 H 10.049085 8.333809 8.556365 8.272504 8.869294 39 H 8.580932 7.288460 6.952810 7.078228 7.223023 40 H 6.822563 5.152471 4.642992 4.617541 4.797702 41 H 3.979920 3.821845 2.729824 3.865830 3.819174 42 H 5.535999 6.119009 5.429691 6.169034 6.063383 43 H 5.047572 5.061103 4.689136 5.087620 5.353313 44 H 2.737441 1.090178 2.183709 2.824588 4.234391 45 H 3.301975 1.089541 2.177438 2.730614 4.176338 46 H 6.050599 4.215426 2.777053 2.167137 1.091028 47 H 6.849798 4.714549 3.512396 2.173208 1.092111 48 H 5.885026 4.246418 2.832502 2.175841 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228245 1.363561 0.000000 19 C 7.739096 6.607856 5.702158 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718355 3.028916 2.501466 3.717648 1.398531 22 C 5.973397 4.403678 3.772250 2.452564 2.418837 23 C 6.320791 5.198297 4.267480 1.434696 2.793823 24 C 5.540143 4.932874 3.762617 2.453798 2.418188 25 C 4.158400 3.753236 2.486498 3.719713 1.397671 26 C 3.869847 6.254718 5.768852 10.311364 6.779073 27 C 4.880527 7.249790 6.575017 10.562570 7.396984 28 C 6.130256 8.536178 7.923462 11.900624 8.774645 29 C 6.575741 8.987578 8.560701 12.938523 9.562228 30 C 5.867743 8.211917 7.964559 12.743795 9.100188 31 C 4.528025 6.853845 6.612103 11.496461 7.769604 32 H 6.742742 7.914494 7.011065 8.797985 7.081345 33 H 5.746398 7.658121 7.228184 11.255210 8.074431 34 H 2.474107 4.225377 3.211212 7.113449 3.810172 35 H 2.119766 4.262939 4.330782 9.802260 5.703117 36 H 3.490691 1.079139 2.203809 6.596910 2.931263 37 H 4.821519 2.743966 2.723857 4.582881 2.157280 38 H 6.860842 5.069332 4.645773 2.670527 3.401931 39 H 6.182207 5.870268 4.631732 2.672864 3.401050 40 H 3.778533 4.019634 2.684246 4.593210 2.146479 41 H 4.904317 7.156597 6.307577 9.811057 6.943502 42 H 7.639393 10.053123 9.636627 13.957811 10.632564 43 H 6.506236 8.763138 8.656881 13.628118 9.867355 44 H 3.400104 5.170509 5.022267 9.879279 6.135989 45 H 2.558896 3.944005 3.543081 8.124839 4.482533 46 H 2.770012 4.799528 4.202651 8.595188 5.103897 47 H 2.686095 4.466761 4.388916 9.434112 5.580487 48 H 3.436650 5.700033 5.408255 10.257282 6.537457 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781852 2.419209 1.396890 0.000000 25 C 2.408506 2.783152 2.406992 1.384573 0.000000 26 C 8.042215 9.084511 9.045269 7.945137 6.735433 27 C 8.719948 9.630810 9.394159 8.181341 7.095151 28 C 10.100137 11.012933 10.754765 9.521469 8.457528 29 C 10.849773 11.861617 11.730226 10.552575 9.408129 30 C 10.321295 11.431550 11.461741 10.378796 9.147400 31 C 8.966288 10.098764 10.187335 9.154903 7.893470 32 H 7.840327 8.276766 8.007365 7.256742 6.763098 33 H 9.082960 10.036310 10.088827 9.190076 8.144336 34 H 5.130305 6.017346 5.859931 4.746397 3.564647 35 H 6.797627 8.066603 8.396716 7.543970 6.170913 36 H 2.929297 4.245966 5.259994 5.268311 4.272727 37 H 1.084137 2.132383 3.384095 3.865750 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865640 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865972 3.389634 2.141937 1.082839 41 H 8.285364 9.081960 8.713646 7.448243 6.462946 42 H 11.926889 12.928205 12.768824 11.570952 10.447636 43 H 11.040702 12.203111 12.317356 11.281450 10.017596 44 H 7.090783 8.244633 8.557824 7.786990 6.556604 45 H 5.413457 6.511729 6.812633 6.099593 4.913788 46 H 6.457846 7.445123 7.323695 6.167831 4.937697 47 H 6.776707 7.932022 8.084723 7.119876 5.808042 48 H 7.837836 8.941702 8.944288 7.835651 6.553134 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426562 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660997 5.655568 6.493326 7.263109 7.268271 33 H 3.139849 3.619018 4.026033 4.049321 3.616193 34 H 3.201536 3.615000 4.998081 5.879699 5.637723 35 H 2.758642 4.033987 4.985822 5.040575 4.088542 36 H 7.308535 8.324965 9.605880 10.026608 9.206693 37 H 8.337327 9.155032 10.520339 11.155546 10.503075 38 H 10.059602 10.651305 12.034979 12.853478 12.377027 39 H 8.172506 8.225588 9.514257 10.638428 10.605542 40 H 5.921287 6.165110 7.505871 8.506478 8.338064 41 H 2.144597 1.081320 2.145035 3.400513 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377233 2.164415 1.083419 44 H 2.726113 3.969143 4.899068 4.952529 4.021211 45 H 3.460110 4.490123 5.708641 6.124917 5.416831 46 H 3.319191 3.651088 4.734062 5.440757 5.224078 47 H 4.011039 4.727883 5.640795 5.965556 5.414584 48 H 2.674018 3.196311 3.933211 4.245553 3.861637 31 32 33 34 35 31 C 0.000000 32 H 6.516417 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437025 4.934831 4.911474 0.000000 35 H 2.822066 7.124882 4.814858 3.506073 0.000000 36 H 7.851687 8.718836 8.589444 5.264573 5.207349 37 H 9.126957 8.298105 9.263333 5.657369 6.806073 38 H 11.029214 9.025800 10.875340 7.038975 8.934053 39 H 9.456448 7.310519 9.459319 5.028683 8.083651 40 H 7.141990 6.411230 7.557573 2.781497 5.630631 41 H 3.363022 5.301017 4.159795 3.175945 4.518455 42 H 3.383933 8.049239 4.813666 6.931870 6.047478 43 H 2.131760 8.058630 4.140126 6.556102 4.556142 44 H 2.785532 5.155753 2.705634 3.635896 2.578562 45 H 4.092604 4.583712 3.796962 2.550774 3.021580 46 H 4.245153 7.382239 6.227219 2.679926 3.059485 47 H 4.435594 8.574523 6.848993 3.916096 2.519368 48 H 3.077747 7.890665 5.746809 3.777914 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318188 0.000000 38 H 4.710388 2.458440 0.000000 39 H 6.280041 4.949499 4.293819 0.000000 40 H 4.740688 4.289743 4.949693 2.472885 0.000000 41 H 8.232528 8.831861 10.124663 7.389796 5.487305 42 H 11.088053 12.237964 13.925139 11.616218 9.525897 43 H 9.708413 11.138206 13.116503 11.561462 9.251043 44 H 6.066370 7.098817 9.049620 8.302074 6.116713 45 H 4.852543 5.510639 7.327866 6.672096 4.604443 46 H 5.807933 6.890392 8.470671 6.393433 4.055718 47 H 5.354462 6.961422 8.862501 7.537817 5.147936 48 H 6.693410 8.112300 9.930216 8.103213 5.716290 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458658 5.951098 4.496240 0.000000 45 H 4.572988 7.182441 6.060074 1.771718 0.000000 46 H 3.492018 6.395880 6.057921 4.764046 4.401447 47 H 4.896171 6.880263 5.993623 4.925804 4.822358 48 H 3.557679 5.141859 4.557510 4.424709 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308876 0.0724180 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5217205652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000023 -0.000026 0.000033 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 4.41D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3632 727. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 5 cycles NFock= 5 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 0.000000192 -0.000000550 -0.000000511 2 9 0.000000120 -0.000000093 -0.000000067 3 9 0.000000632 0.000000887 0.000000473 4 8 -0.000000158 0.000000316 0.000000019 5 7 0.000000522 -0.000000949 -0.000000228 6 7 -0.000001189 0.000001047 0.000001094 7 7 -0.000000299 0.000000300 0.000000486 8 7 0.000000294 -0.000000268 -0.000000051 9 7 -0.000000400 -0.000000222 0.000000123 10 6 -0.000000497 -0.000000127 0.000000342 11 6 -0.000000449 0.000001445 0.000001363 12 6 -0.000000354 -0.000000147 0.000000190 13 6 0.000000517 -0.000000004 -0.000000242 14 6 -0.000000037 -0.000000532 -0.000000331 15 6 0.000000864 0.000000032 -0.000000434 16 6 -0.000000064 -0.000000085 -0.000000477 17 6 -0.000000363 -0.000000728 -0.000000350 18 6 -0.000000214 -0.000000264 -0.000000586 19 6 -0.000000202 -0.000000144 0.000000070 20 6 -0.000000142 -0.000000432 -0.000000023 21 6 -0.000000425 -0.000000337 -0.000000381 22 6 -0.000000286 -0.000000563 -0.000000111 23 6 -0.000000471 -0.000000204 -0.000000084 24 6 0.000000140 -0.000000175 0.000000071 25 6 -0.000000311 -0.000000119 -0.000000136 26 6 0.000000092 0.000000264 0.000000097 27 6 0.000000310 0.000000607 0.000000134 28 6 0.000000721 0.000000515 0.000000137 29 6 0.000000474 0.000000574 0.000000366 30 6 0.000000362 0.000000318 -0.000000071 31 6 0.000000256 -0.000000008 0.000000126 32 1 -0.000000619 0.000000429 0.000000825 33 1 -0.000000402 0.000000188 0.000000456 34 1 -0.000000030 0.000000042 0.000000214 35 1 0.000000221 -0.000000241 -0.000000413 36 1 -0.000000285 -0.000000850 -0.000000600 37 1 -0.000000539 -0.000000666 -0.000000477 38 1 -0.000000562 -0.000000620 -0.000000285 39 1 -0.000000038 0.000000087 0.000000109 40 1 0.000000054 0.000000036 -0.000000167 41 1 0.000000455 0.000000493 0.000000215 42 1 0.000000644 0.000000650 0.000000205 43 1 0.000000390 0.000000209 -0.000000046 44 1 -0.000000250 -0.000000046 0.000000074 45 1 -0.000000204 -0.000000078 0.000000087 46 1 0.000000463 0.000000057 -0.000000348 47 1 0.000000463 -0.000000205 -0.000000568 48 1 0.000000603 0.000000157 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001445 RMS 0.000000439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000559 RMS 0.000000120 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= -3.55D-11 DEPred=-1.39D-10 R= 2.55D-01 Trust test= 2.55D-01 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.78531615D-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: 0.66337 0.33663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28204 -0.00000 -0.00000 0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 0.00000 -0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 -0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 -0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 -0.00000 0.00000 0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 -0.00000 0.00000 0.00000 1.92950 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14562 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90275 -0.00000 -0.00000 0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 -0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 -0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 -0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92442 -0.00000 -0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 0.00000 0.00000 -0.00000 0.00000 1.86680 A24 1.91367 -0.00000 -0.00000 0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 0.00000 -0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 -0.00000 0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 -0.00000 -0.00000 1.93363 A29 1.88258 -0.00000 -0.00000 0.00000 -0.00000 1.88258 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 -0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 -0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 -0.00000 0.00000 -0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 -0.00000 0.00000 2.13722 A41 2.16270 0.00000 -0.00000 0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 -0.00000 0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 -0.00000 0.00000 2.11136 A44 2.24314 0.00000 -0.00000 0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 -0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 -0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 -0.00000 -0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 -0.00000 0.00000 2.07584 A51 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 -0.00000 0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 -0.00000 0.00000 2.07811 A54 2.09074 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.021737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972954 7.928194 6.664832 2 9 0 -2.016158 10.804524 2.820273 3 9 0 2.344723 9.414221 -0.075983 4 8 0 1.087818 8.427461 4.442847 5 7 0 1.127875 11.183908 5.098876 6 7 0 2.113239 10.903731 5.981237 7 7 0 2.743732 12.571449 4.596199 8 7 0 -0.486057 7.382806 6.488526 9 7 0 3.760052 4.253350 12.002154 10 6 0 3.054944 11.758991 5.639460 11 6 0 1.526728 12.177227 4.283543 12 6 0 -0.105708 10.428690 5.104397 13 6 0 -0.056829 9.192874 4.166628 14 6 0 -1.345893 8.330528 4.365782 15 6 0 -1.351033 7.105477 3.440793 16 6 0 -1.469457 7.876121 5.796970 17 6 0 -2.189804 7.236952 8.030568 18 6 0 -0.870087 7.019974 7.764923 19 6 0 2.981411 4.724932 11.288180 20 6 0 0.124258 6.439274 8.684711 21 6 0 -0.111601 6.383506 10.062082 22 6 0 0.818867 5.820907 10.917627 23 6 0 2.013448 5.308008 10.404200 24 6 0 2.264020 5.367379 9.031250 25 6 0 1.324907 5.929160 8.183008 26 6 0 0.055929 9.654895 2.717218 27 6 0 1.166437 9.314372 1.949497 28 6 0 1.262907 9.758375 0.642229 29 6 0 0.289380 10.541634 0.048761 30 6 0 -0.823596 10.889379 0.803621 31 6 0 -0.916903 10.443665 2.108420 32 1 0 3.998586 11.804249 6.164317 33 1 0 0.904327 12.576068 3.495511 34 1 0 0.953500 8.014715 5.316065 35 1 0 -2.208352 8.957940 4.130504 36 1 0 -2.739668 7.013047 8.931709 37 1 0 -1.023536 6.799231 10.475480 38 1 0 0.630514 5.783480 11.984222 39 1 0 3.191763 4.971255 8.635017 40 1 0 1.514492 5.971127 7.117721 41 1 0 1.950159 8.707143 2.381129 42 1 0 0.405457 10.868379 -0.977351 43 1 0 -1.620073 11.499996 0.395494 44 1 0 -0.926488 11.086844 4.818668 45 1 0 -0.258429 10.105044 6.133488 46 1 0 -0.459455 6.501166 3.614686 47 1 0 -2.233443 6.489531 3.626989 48 1 0 -1.363307 7.411831 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895853 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655788 4.232947 4.793050 0.000000 5 N 5.465226 3.901398 5.602828 2.833722 0.000000 6 N 5.932157 5.201294 6.241966 3.090315 1.352037 7 N 7.649808 5.378892 5.653016 4.465221 2.188366 8 N 2.552095 5.244563 7.431874 2.784455 4.357095 9 N 9.344777 12.672389 13.210570 9.039202 10.129968 10 C 7.215398 5.880043 6.218413 4.049761 2.082438 11 C 6.631136 4.071549 5.225781 3.778725 1.345561 12 C 4.112000 3.001382 5.819803 2.422203 1.446413 13 C 4.042800 2.872117 4.880184 1.404411 2.497364 14 C 2.845142 2.993077 5.875740 2.436859 3.846912 15 C 3.701611 3.809250 5.599699 2.949533 5.052507 16 C 1.736779 4.211312 7.169749 2.945722 4.263205 17 C 1.719411 6.317033 9.540368 5.003185 5.931296 18 C 2.541085 6.331340 8.806091 4.104949 5.332729 19 C 8.190891 11.560389 12.310119 8.009558 9.135724 20 C 3.986165 7.617639 9.514754 4.782756 6.031336 21 C 4.702628 8.695777 10.862741 6.098538 7.015239 22 C 6.074934 9.921741 11.666174 6.984929 7.919288 23 C 6.761098 10.196340 11.260771 6.791576 7.965984 24 C 6.291550 9.298317 9.966200 5.639238 7.112412 25 C 4.977209 7.980653 9.022008 4.504057 6.096152 26 C 5.266811 2.371879 3.619182 2.355671 3.026424 27 C 6.425763 3.620458 2.345400 2.647562 3.662682 28 C 7.587084 4.073153 1.343353 4.030717 4.681034 29 C 7.825937 3.614677 2.347564 4.941176 5.159385 30 C 6.909570 2.344417 3.603893 4.791504 4.726966 31 C 5.596056 1.358424 4.058273 3.678794 3.697553 32 H 7.992290 6.954080 6.883955 4.778988 3.124255 33 H 6.832324 3.481888 4.982730 4.259349 2.135149 34 H 4.152554 4.778167 5.741803 0.975147 3.181408 35 H 2.840390 2.272337 6.215563 3.353163 4.125904 36 H 2.455738 7.228307 10.618625 6.066309 6.858905 37 H 4.426717 8.696543 11.380541 6.595575 7.263734 38 H 6.773529 10.779319 12.710993 8.004506 8.764701 39 H 7.115395 9.744779 9.815240 5.826340 7.440496 40 H 4.916543 7.368533 8.018327 3.656581 5.603418 41 H 6.572208 4.508162 2.587091 2.252229 3.767846 42 H 8.857840 4.504469 2.586076 5.983497 6.127151 43 H 7.341162 2.553452 4.504704 5.757969 5.456458 44 H 4.192066 2.293615 6.120139 3.357229 2.075655 45 H 3.519894 3.815269 6.768395 2.735861 2.038678 46 H 4.202080 4.644708 5.474518 2.605862 5.162413 47 H 3.441674 4.395131 6.574604 3.930899 5.958363 48 H 4.593695 3.481197 4.884395 3.352524 5.268179 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405746 6.398003 0.000000 9 N 9.120911 11.183552 7.630403 0.000000 10 C 1.317228 1.358431 5.693031 9.864872 0.000000 11 C 2.201806 1.316914 5.647984 11.285058 2.085397 12 C 2.432743 3.601248 3.367178 10.032845 3.470694 13 C 3.305909 4.409358 2.975196 10.018131 4.293871 14 C 4.603983 5.896061 2.478615 10.050285 5.722236 15 C 5.734263 6.926681 3.180215 10.370860 6.775099 16 C 4.694261 6.421753 1.299494 8.886875 5.964201 17 C 6.013419 8.036885 2.302590 7.750881 7.326228 18 C 5.212038 7.342981 1.381418 6.859047 6.510126 19 C 8.191150 10.315373 6.490325 1.156906 9.021720 20 C 5.585355 7.821837 2.466975 5.385415 6.794252 21 C 6.483490 8.736099 3.729494 4.826090 7.647381 22 C 7.202669 9.446447 4.874350 3.504855 8.253480 23 C 7.133350 9.328652 5.087712 2.591600 8.087190 24 C 6.322698 8.473395 4.253272 3.507912 7.278908 25 C 5.496874 7.681033 2.874709 4.829508 6.591631 26 C 4.055359 4.388751 4.436091 11.362538 4.686237 27 C 4.435924 4.483463 5.202352 11.549749 4.812323 28 C 5.526292 5.073471 6.548388 12.868136 5.673287 29 C 6.217061 5.551863 7.214573 13.945311 6.355015 30 C 5.952556 5.471640 6.687909 13.800503 6.259764 31 C 4.938839 4.910881 5.360953 12.572983 5.474842 32 H 2.097375 2.149941 6.306052 9.547425 1.080732 33 H 3.230636 2.143582 6.153152 12.238700 3.144724 34 H 3.183372 4.948429 1.961198 8.168745 4.305839 35 H 5.087973 6.147963 3.317772 10.941568 6.150213 36 H 6.884288 8.930854 3.344343 7.699995 8.181713 37 H 6.847226 9.059621 4.065126 5.629828 8.038676 38 H 8.028155 10.253053 5.831574 3.483623 9.046579 39 H 6.587870 8.618336 4.893809 3.489406 7.420609 40 H 5.097125 7.171705 2.528028 5.643668 6.169086 41 H 4.220470 4.524285 4.955777 10.755283 4.599027 42 H 7.165173 6.279525 8.287541 14.949230 7.182977 43 H 6.744900 6.151157 7.440584 14.702864 7.030082 44 H 3.259607 3.965357 4.086845 10.966439 4.120350 45 H 2.507168 4.178442 2.754714 9.210416 3.736047 46 H 5.621556 6.933405 3.006152 9.654354 6.640440 47 H 6.627314 7.918419 3.469826 10.538780 7.732030 48 H 6.095222 6.952797 4.188054 11.338052 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380485 1.552108 0.000000 14 C 4.801646 2.546742 1.563646 0.000000 15 C 5.891891 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975748 2.527325 1.506669 2.481831 17 C 7.229047 4.805531 4.827551 3.916472 4.667640 18 C 6.667982 4.391129 4.281426 3.673976 4.351635 19 C 10.330428 8.961157 8.939235 8.924431 9.274619 20 C 7.366227 5.365349 5.294165 4.938758 5.488077 21 C 8.345228 6.398608 6.530844 6.145096 6.774873 22 C 9.214930 7.475302 7.596907 7.342414 7.890604 23 C 9.213333 7.668123 7.634496 7.542101 7.939752 24 C 8.334167 6.830274 6.609486 6.601387 6.880611 25 C 7.367829 5.636513 5.356523 5.241274 5.570726 26 C 3.313424 2.514659 1.525440 2.537089 3.000440 27 C 3.711269 3.579588 2.535115 3.621903 3.666175 28 C 4.379454 4.715228 3.805638 4.765442 4.658595 29 C 4.705270 5.072308 4.346935 5.118572 5.099413 30 C 4.392315 4.384550 3.843941 4.416957 4.642282 31 C 3.702394 3.103891 2.557425 3.121709 3.620385 32 H 3.128339 4.456548 5.220769 6.623060 7.623284 33 H 1.080487 2.867040 3.580534 4.883183 5.917517 34 H 4.326799 2.644616 1.931328 2.507984 3.107126 35 H 4.933361 2.744574 2.164613 1.092171 2.154604 36 H 8.153302 5.766514 5.886873 4.952379 5.664540 37 H 8.588758 6.547053 6.816573 6.306916 7.048962 38 H 10.049062 8.333786 8.556354 8.272500 8.869295 39 H 8.581008 7.288496 6.952835 7.078234 7.223009 40 H 6.822638 5.152513 4.643022 4.617548 4.797686 41 H 3.979944 3.821845 2.729824 3.865830 3.819174 42 H 5.536003 6.119009 5.429691 6.169035 6.063389 43 H 5.047566 5.061104 4.689136 5.087622 5.353319 44 H 2.737437 1.090178 2.183709 2.824586 4.234391 45 H 3.301972 1.089541 2.177438 2.730617 4.176338 46 H 6.050616 4.215426 2.777056 2.167137 1.091028 47 H 6.849805 4.714548 3.512396 2.173208 1.092111 48 H 5.885035 4.246417 2.832499 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718353 3.028918 2.501466 3.717648 1.398531 22 C 5.973396 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198295 4.267479 1.434696 2.793822 24 C 5.540145 4.932870 3.762616 2.453798 2.418188 25 C 4.158402 3.753232 2.486498 3.719713 1.397671 26 C 3.869847 6.254715 5.768851 10.311372 6.779076 27 C 4.880527 7.249790 6.575019 10.562580 7.396988 28 C 6.130257 8.536178 7.923464 11.900634 8.774649 29 C 6.575741 8.987576 8.560701 12.938532 9.562231 30 C 5.867742 8.211913 7.964558 12.743802 9.100189 31 C 4.528024 6.853840 6.612101 11.496467 7.769605 32 H 6.742746 7.914497 7.011077 8.798031 7.081367 33 H 5.746396 7.658104 7.228181 11.255235 8.074438 34 H 2.474105 4.225376 3.211212 7.113456 3.810175 35 H 2.119766 4.262939 4.330782 9.802261 5.703118 36 H 3.490691 1.079139 2.203808 6.596906 2.931261 37 H 4.821514 2.743970 2.723856 4.582881 2.157279 38 H 6.860839 5.069334 4.645773 2.670527 3.401931 39 H 6.182210 5.870263 4.631731 2.672864 3.401049 40 H 3.778537 4.019628 2.684245 4.593210 2.146479 41 H 4.904318 7.156599 6.307580 9.811068 6.943507 42 H 7.639394 10.053122 9.636628 13.957820 10.632567 43 H 6.506235 8.763133 8.656880 13.628124 9.867356 44 H 3.400093 5.170488 5.022254 9.879281 6.135981 45 H 2.558893 3.943993 3.543072 8.124840 4.482528 46 H 2.770013 4.799532 4.202648 8.595178 5.103891 47 H 2.686099 4.466772 4.388919 9.434106 5.580487 48 H 3.436651 5.700037 5.408254 10.257274 6.537453 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042207 9.084506 9.045275 7.945154 6.735449 27 C 8.719942 9.630807 9.394167 8.181361 7.095170 28 C 10.100131 11.012930 10.754773 9.521488 8.457546 29 C 10.849766 11.861613 11.730233 10.552593 9.408146 30 C 10.321286 11.431545 11.461747 10.378812 9.147415 31 C 8.966278 10.098758 10.187340 9.154918 7.893484 32 H 7.840323 8.276772 8.007405 7.256812 6.763161 33 H 9.082939 10.036299 10.088847 9.190123 8.144379 34 H 5.130298 6.017343 5.859937 4.746414 3.564667 35 H 6.797624 8.066602 8.396717 7.543975 6.170918 36 H 2.929301 4.245967 5.259990 5.268304 4.272720 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285359 9.081959 8.713655 7.448264 6.462966 42 H 11.926882 12.928201 12.768831 11.570970 10.447653 43 H 11.040692 12.203105 12.317361 11.281465 10.017610 44 H 7.090756 8.244613 8.557823 7.787006 6.556621 45 H 5.413433 6.511711 6.812632 6.099610 4.913807 46 H 6.457845 7.445120 7.323686 6.167816 4.937683 47 H 6.776716 7.932027 8.084718 7.119862 5.808028 48 H 7.837835 8.941699 8.944281 7.835640 6.553124 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660986 5.655551 6.493304 7.263086 7.268252 33 H 3.139868 3.619050 4.026064 4.049341 3.616202 34 H 3.201536 3.615001 4.998082 5.879699 5.637723 35 H 2.758640 4.033985 4.985820 5.040573 4.088540 36 H 7.308532 8.324965 9.605879 10.026606 9.206688 37 H 8.337307 9.155015 10.520322 11.155527 10.503054 38 H 10.059591 10.651296 12.034971 12.853468 12.377015 39 H 8.172532 8.225617 9.514287 10.638455 10.605568 40 H 5.921316 6.165141 7.505900 8.506505 8.338089 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969148 4.899074 4.952535 4.021217 45 H 3.460110 4.490121 5.708640 6.124917 5.416834 46 H 3.319198 3.651096 4.734072 5.440768 5.224089 47 H 4.011040 4.727884 5.640798 5.965559 5.414586 48 H 2.674018 3.196309 3.933212 4.245557 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516403 0.000000 33 H 3.128585 4.158445 0.000000 34 H 4.437025 4.934840 4.911494 0.000000 35 H 2.822064 7.124882 4.814856 3.506071 0.000000 36 H 7.851681 8.718839 8.589421 5.264572 5.207349 37 H 9.126936 8.298075 9.263286 5.657352 6.806066 38 H 11.029202 9.025789 10.875313 7.038966 8.934050 39 H 9.456472 7.310617 9.459390 5.028709 8.083658 40 H 7.142015 6.411319 7.557642 2.781534 5.630639 41 H 3.363022 5.301003 4.159831 3.175946 4.518454 42 H 3.383933 8.049214 4.813685 6.931871 6.047475 43 H 2.131760 8.058612 4.140125 6.556103 4.556141 44 H 2.785537 5.155753 2.705627 3.635895 2.578561 45 H 4.092606 4.583713 3.796957 2.550770 3.021588 46 H 4.245161 7.382238 6.227242 2.679919 3.059485 47 H 4.435596 8.574523 6.849002 3.916091 2.519366 48 H 3.077752 7.890655 5.746824 3.777905 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318200 0.000000 38 H 4.710392 2.458442 0.000000 39 H 6.280033 4.949500 4.293819 0.000000 40 H 4.740679 4.289743 4.949693 2.472886 0.000000 41 H 8.232529 8.831846 10.124656 7.389828 5.487339 42 H 11.088051 12.237946 13.925129 11.616246 9.525924 43 H 9.708408 11.138185 13.116491 11.561486 9.251067 44 H 6.066346 7.098772 9.049591 8.302104 6.116747 45 H 4.852529 5.510597 7.327839 6.672125 4.604480 46 H 5.807937 6.890394 8.470670 6.393414 4.055695 47 H 5.354474 6.961438 8.862511 7.537795 5.147909 48 H 6.693417 8.112301 9.930215 8.103199 5.716275 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458662 5.951104 4.496246 0.000000 45 H 4.572985 7.182441 6.060078 1.771718 0.000000 46 H 3.492024 6.395891 6.057931 4.764046 4.401445 47 H 4.896171 6.880266 5.993626 4.925802 4.822360 48 H 3.557674 5.141864 4.557519 4.424711 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308879 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5212498721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000011 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3248 384. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000037 -0.000000629 -0.000000564 2 9 0.000000116 -0.000000122 -0.000000062 3 9 0.000000668 0.000000858 0.000000426 4 8 0.000000059 0.000000249 0.000000107 5 7 -0.000000555 0.000000415 0.000000875 6 7 -0.000000310 -0.000000226 -0.000000123 7 7 -0.000000542 0.000000627 0.000001053 8 7 0.000000141 -0.000000258 -0.000000162 9 7 -0.000000310 -0.000000195 0.000000153 10 6 -0.000000557 0.000000604 0.000000924 11 6 0.000000003 -0.000000158 0.000000049 12 6 -0.000000323 0.000000192 0.000000322 13 6 0.000000404 0.000000090 -0.000000137 14 6 0.000000128 -0.000000179 -0.000000291 15 6 0.000000633 -0.000000013 -0.000000396 16 6 -0.000000125 -0.000000255 -0.000000408 17 6 -0.000000297 -0.000000659 -0.000000451 18 6 -0.000000155 -0.000000363 -0.000000372 19 6 -0.000000580 -0.000000040 -0.000000197 20 6 -0.000000141 -0.000000389 -0.000000172 21 6 -0.000000396 -0.000000513 -0.000000263 22 6 -0.000000248 -0.000000581 -0.000000248 23 6 -0.000000242 -0.000000283 -0.000000011 24 6 -0.000000039 -0.000000098 0.000000219 25 6 -0.000000116 -0.000000103 -0.000000100 26 6 0.000000176 0.000000302 0.000000056 27 6 0.000000338 0.000000516 0.000000220 28 6 0.000000649 0.000000558 0.000000191 29 6 0.000000503 0.000000550 0.000000253 30 6 0.000000354 0.000000290 0.000000050 31 6 0.000000277 0.000000084 0.000000085 32 1 -0.000000611 0.000000468 0.000000885 33 1 -0.000000337 0.000000215 0.000000420 34 1 0.000000097 0.000000081 0.000000105 35 1 0.000000152 -0.000000223 -0.000000392 36 1 -0.000000290 -0.000000816 -0.000000610 37 1 -0.000000550 -0.000000708 -0.000000428 38 1 -0.000000607 -0.000000639 -0.000000285 39 1 -0.000000009 0.000000156 0.000000093 40 1 0.000000102 0.000000058 -0.000000118 41 1 0.000000437 0.000000530 0.000000240 42 1 0.000000646 0.000000649 0.000000216 43 1 0.000000355 0.000000224 -0.000000017 44 1 -0.000000298 -0.000000103 0.000000022 45 1 -0.000000321 -0.000000160 0.000000082 46 1 0.000000533 0.000000076 -0.000000328 47 1 0.000000529 -0.000000191 -0.000000577 48 1 0.000000622 0.000000112 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001053 RMS 0.000000391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000093 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= -4.55D-13 DEPred=-5.02D-11 R= 9.06D-03 Trust test= 9.06D-03 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.43736400D-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= 2.32132167D-03 Quartic linear search produced a step of -0.53945. Iteration 1 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 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0.00000 2.64121 R35 2.61455 0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 -0.00000 0.00000 2.04808 R42 2.04627 0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 0.00000 2.62492 R49 2.04679 0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61156 0.00000 -0.00000 0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 0.00000 2.04736 A1 1.56136 0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.86977 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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=-2.008202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972963 7.928176 6.664827 2 9 0 -2.016159 10.804530 2.820273 3 9 0 2.344715 9.414214 -0.075987 4 8 0 1.087811 8.427459 4.442844 5 7 0 1.127882 11.183897 5.098883 6 7 0 2.113234 10.903714 5.981256 7 7 0 2.743763 12.571411 4.596211 8 7 0 -0.486061 7.382812 6.488525 9 7 0 3.760069 4.253385 12.002154 10 6 0 3.054953 11.758960 5.639483 11 6 0 1.526758 12.177200 4.283543 12 6 0 -0.105708 10.428691 5.104396 13 6 0 -0.056834 9.192875 4.166627 14 6 0 -1.345901 8.330533 4.365782 15 6 0 -1.351049 7.105485 3.440788 16 6 0 -1.469463 7.876121 5.796969 17 6 0 -2.189810 7.236936 8.030563 18 6 0 -0.870091 7.019971 7.764921 19 6 0 2.981424 4.724960 11.288180 20 6 0 0.124257 6.439278 8.684709 21 6 0 -0.111612 6.383485 10.062077 22 6 0 0.818860 5.820895 10.917622 23 6 0 2.013456 5.308027 10.404199 24 6 0 2.264039 5.367422 9.031252 25 6 0 1.324922 5.929195 8.183010 26 6 0 0.055924 9.654895 2.717216 27 6 0 1.166430 9.314368 1.949495 28 6 0 1.262901 9.758371 0.642227 29 6 0 0.289376 10.541634 0.048760 30 6 0 -0.823599 10.889383 0.803620 31 6 0 -0.916905 10.443669 2.108420 32 1 0 3.998590 11.804211 6.164350 33 1 0 0.904372 12.576042 3.495500 34 1 0 0.953494 8.014717 5.316065 35 1 0 -2.208358 8.957950 4.130510 36 1 0 -2.739675 7.013025 8.931702 37 1 0 -1.023560 6.799185 10.475473 38 1 0 0.630498 5.783449 11.984216 39 1 0 3.191794 4.971323 8.635022 40 1 0 1.514516 5.971180 7.117725 41 1 0 1.950150 8.707137 2.381126 42 1 0 0.405454 10.868379 -0.977352 43 1 0 -1.620074 11.500002 0.395494 44 1 0 -0.926480 11.086853 4.818661 45 1 0 -0.258440 10.105047 6.133486 46 1 0 -0.459470 6.501173 3.614673 47 1 0 -2.233458 6.489539 3.626989 48 1 0 -1.363331 7.411843 2.393478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895864 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655790 4.232947 4.793050 0.000000 5 N 5.465238 3.901407 5.602833 2.833716 0.000000 6 N 5.932158 5.201302 6.241986 3.090314 1.352037 7 N 7.649821 5.378911 5.653014 4.465203 2.188366 8 N 2.552095 5.244562 7.431871 2.784452 4.357082 9 N 9.344778 12.672382 13.210559 9.039194 10.129934 10 C 7.215401 5.880056 6.218430 4.049753 2.082439 11 C 6.631155 4.071565 5.225768 3.778705 1.345561 12 C 4.112016 3.001382 5.819802 2.422203 1.446413 13 C 4.042806 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993077 5.875740 2.436860 3.846911 15 C 3.701601 3.809245 5.599697 2.949537 5.052506 16 C 1.736779 4.211315 7.169748 2.945722 4.263204 17 C 1.719411 6.317040 9.540367 5.003185 5.931300 18 C 2.541085 6.331342 8.806089 4.104947 5.332722 19 C 8.190892 11.560383 12.310109 8.009550 9.135692 20 C 3.986166 7.617638 9.514750 4.782752 6.031319 21 C 4.702628 8.695784 10.862744 6.098543 7.015240 22 C 6.074934 9.921745 11.666174 6.984931 7.919281 23 C 6.761099 10.196336 11.260763 6.791570 7.965956 24 C 6.291552 9.298306 9.966184 5.639222 7.112366 25 C 4.977211 7.980643 9.021993 4.504041 6.096109 26 C 5.266816 2.371879 3.619182 2.355670 3.026430 27 C 6.425766 3.620458 2.345400 2.647561 3.662686 28 C 7.587086 4.073153 1.343353 4.030717 4.681041 29 C 7.825942 3.614677 2.347564 4.941175 5.159393 30 C 6.909577 2.344417 3.603893 4.791503 4.726976 31 C 5.596063 1.358424 4.058273 3.678794 3.697562 32 H 7.992289 6.954093 6.883981 4.778982 3.124255 33 H 6.832351 3.481908 4.982697 4.259325 2.135149 34 H 4.152556 4.778167 5.741803 0.975147 3.181396 35 H 2.840391 2.272338 6.215566 3.353163 4.125904 36 H 2.455737 7.228316 10.618624 6.066310 6.858911 37 H 4.426716 8.696558 11.380552 6.595588 7.263754 38 H 6.773528 10.779327 12.710998 8.004512 8.764703 39 H 7.115397 9.744761 9.815217 5.826317 7.440435 40 H 4.916546 7.368516 8.018304 3.656551 5.603358 41 H 6.572209 4.508162 2.587092 2.252228 3.767847 42 H 8.857844 4.504469 2.586076 5.983497 6.127160 43 H 7.341170 2.553452 4.504704 5.757969 5.456469 44 H 4.192096 2.293612 6.120132 3.357229 2.075655 45 H 3.519905 3.815263 6.768398 2.735866 2.038677 46 H 4.202074 4.644700 5.474507 2.605863 5.162409 47 H 3.441657 4.395129 6.574604 3.930901 5.958362 48 H 4.593685 3.481188 4.884399 3.352533 5.268183 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405725 6.397983 0.000000 9 N 9.120864 11.183490 7.630402 0.000000 10 C 1.317228 1.358430 5.693007 9.864808 0.000000 11 C 2.201806 1.316915 5.647969 11.285012 2.085397 12 C 2.432742 3.601248 3.367175 10.032832 3.470694 13 C 3.305911 4.409353 2.975194 10.018124 4.293870 14 C 4.603980 5.896057 2.478616 10.050286 5.722232 15 C 5.734263 6.926676 3.180222 10.370873 6.775098 16 C 4.694252 6.421748 1.299494 8.886875 5.964192 17 C 6.013410 8.036886 2.302589 7.750883 7.326220 18 C 5.212019 7.342965 1.381418 6.859047 6.510105 19 C 8.191105 10.315315 6.490325 1.156906 9.021660 20 C 5.585326 7.821808 2.466975 5.385416 6.794218 21 C 6.483480 8.736091 3.729496 4.826090 7.647366 22 C 7.202650 9.446426 4.874352 3.504855 8.253453 23 C 7.133308 9.328602 5.087712 2.591600 8.087136 24 C 6.322637 8.473322 4.253270 3.507912 7.278832 25 C 5.496816 7.680968 2.874707 4.829508 6.591562 26 C 4.055370 4.388754 4.436089 11.362530 4.686247 27 C 4.435939 4.483460 5.202349 11.549739 4.812334 28 C 5.526311 5.073474 6.548386 12.868127 5.673304 29 C 6.217079 5.551876 7.214571 13.945302 6.355037 30 C 5.952571 5.471657 6.687908 13.800494 6.259784 31 C 4.938851 4.910895 5.360951 12.572975 5.474857 32 H 2.097375 2.149941 6.306025 9.547347 1.080732 33 H 3.230636 2.143582 6.153141 12.238660 3.144724 34 H 3.183360 4.948406 1.961195 8.168738 4.305820 35 H 5.087968 6.147966 3.317771 10.941565 6.150212 36 H 6.884281 8.930858 3.344343 7.699998 8.181707 37 H 6.847235 9.059638 4.065130 5.629828 8.038684 38 H 8.028147 10.253045 5.831576 3.483623 9.046565 39 H 6.587793 8.618240 4.893806 3.489406 7.420511 40 H 5.097049 7.171620 2.528024 5.643667 6.168998 41 H 4.220483 4.524272 4.955774 10.755273 4.599033 42 H 7.165193 6.279539 8.287539 14.949220 7.183000 43 H 6.744915 6.151179 7.440583 14.702855 7.030104 44 H 3.259606 3.965360 4.086850 10.966431 4.120351 45 H 2.507166 4.178443 2.754711 9.210409 3.736046 46 H 5.621556 6.933391 3.006164 9.654373 6.640433 47 H 6.627311 7.918415 3.469830 10.538793 7.732026 48 H 6.095230 6.952798 4.188061 11.338067 6.996801 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380478 1.552108 0.000000 14 C 4.801643 2.546742 1.563646 0.000000 15 C 5.891885 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975752 2.527326 1.506669 2.481831 17 C 7.229055 4.805542 4.827554 3.916472 4.667636 18 C 6.667974 4.391132 4.281426 3.673977 4.351638 19 C 10.330386 8.961145 8.939228 8.924432 9.274631 20 C 7.366208 5.365346 5.294162 4.938759 5.488084 21 C 8.345229 6.398619 6.530850 6.145099 6.774877 22 C 9.214920 7.475307 7.596909 7.342416 7.890610 23 C 9.213297 7.668114 7.634491 7.542101 7.939763 24 C 8.334110 6.830252 6.609472 6.601386 6.880626 25 C 7.367777 5.636491 5.356509 5.241273 5.570740 26 C 3.313420 2.514659 1.525440 2.537089 3.000437 27 C 3.711256 3.579588 2.535115 3.621903 3.666173 28 C 4.379445 4.715227 3.805638 4.765442 4.658593 29 C 4.705272 5.072307 4.346935 5.118572 5.099409 30 C 4.392324 4.384549 3.843941 4.416957 4.642277 31 C 3.702403 3.103891 2.557425 3.121709 3.620381 32 H 3.128339 4.456548 5.220770 6.623055 7.623284 33 H 1.080487 2.867041 3.580523 4.883182 5.917509 34 H 4.326777 2.644614 1.931328 2.507986 3.107134 35 H 4.933364 2.744571 2.164613 1.092171 2.154604 36 H 8.153314 5.766527 5.886877 4.952379 5.664535 37 H 8.588781 6.547079 6.816587 6.306921 7.048962 38 H 10.049064 8.333798 8.556360 8.272503 8.869299 39 H 8.580930 7.288463 6.952814 7.078232 7.223028 40 H 6.822567 5.152477 4.642999 4.617545 4.797705 41 H 3.979923 3.821845 2.729824 3.865830 3.819175 42 H 5.536005 6.119009 5.429691 6.169035 6.063385 43 H 5.047581 5.061103 4.689136 5.087622 5.353314 44 H 2.737441 1.090178 2.183709 2.824591 4.234393 45 H 3.301974 1.089541 2.177438 2.730613 4.176337 46 H 6.050601 4.215426 2.777054 2.167137 1.091028 47 H 6.849801 4.714549 3.512396 2.173208 1.092111 48 H 5.885031 4.246418 2.832502 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607855 5.702157 0.000000 20 C 3.597708 2.533589 1.473752 4.228516 0.000000 21 C 4.718355 3.028917 2.501466 3.717648 1.398531 22 C 5.973397 4.403678 3.772250 2.452564 2.418837 23 C 6.320791 5.198296 4.267480 1.434696 2.793823 24 C 5.540144 4.932873 3.762617 2.453798 2.418188 25 C 4.158401 3.753235 2.486498 3.719713 1.397671 26 C 3.869847 6.254718 5.768851 10.311364 6.779073 27 C 4.880527 7.249790 6.575017 10.562571 7.396984 28 C 6.130256 8.536179 7.923462 11.900625 8.774646 29 C 6.575742 8.987578 8.560701 12.938524 9.562228 30 C 5.867744 8.211918 7.964559 12.743794 9.100188 31 C 4.528025 6.853845 6.612102 11.496460 7.769604 32 H 6.742734 7.914483 7.011050 8.797958 7.081325 33 H 5.746400 7.658120 7.228180 11.255199 8.074425 34 H 2.474106 4.225376 3.211211 7.113449 3.810171 35 H 2.119766 4.262939 4.330781 9.802259 5.703116 36 H 3.490691 1.079139 2.203809 6.596909 2.931263 37 H 4.821517 2.743967 2.723857 4.582881 2.157279 38 H 6.860841 5.069333 4.645773 2.670527 3.401931 39 H 6.182209 5.870266 4.631732 2.672864 3.401050 40 H 3.778535 4.019632 2.684246 4.593210 2.146479 41 H 4.904317 7.156598 6.307577 9.811059 6.943503 42 H 7.639394 10.053124 9.636627 13.957812 10.632565 43 H 6.506237 8.763138 8.656881 13.628117 9.867355 44 H 3.400106 5.170510 5.022266 9.879275 6.135987 45 H 2.558893 3.944002 3.543076 8.124834 4.482528 46 H 2.770015 4.799532 4.202656 8.595196 5.103904 47 H 2.686095 4.466762 4.388919 9.434118 5.580491 48 H 3.436650 5.700034 5.408257 10.257288 6.537461 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781852 2.419209 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042212 9.084508 9.045269 7.945140 6.735436 27 C 8.719946 9.630809 9.394160 8.181345 7.095155 28 C 10.100135 11.012931 10.754766 9.521474 8.457532 29 C 10.849770 11.861615 11.730226 10.552579 9.408133 30 C 10.321291 11.431547 11.461741 10.378799 9.147404 31 C 8.966284 10.098761 10.187334 9.154905 7.893472 32 H 7.840300 8.276736 8.007339 7.256724 6.763083 33 H 9.082946 10.036295 10.088817 9.190073 8.144334 34 H 5.130302 6.017344 5.859931 4.746400 3.564650 35 H 6.797625 8.066602 8.396715 7.543971 6.170914 36 H 2.929298 4.245966 5.259992 5.268309 4.272725 37 H 1.084137 2.132383 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285363 9.081959 8.713648 7.448248 6.462950 42 H 11.926887 12.928203 12.768825 11.570956 10.447641 43 H 11.040699 12.203108 12.317356 11.281453 10.017599 44 H 7.090776 8.244626 8.557820 7.786991 6.556607 45 H 5.413448 6.511720 6.812628 6.099593 4.913789 46 H 6.457854 7.445131 7.323703 6.167838 4.937704 47 H 6.776713 7.932028 8.084728 7.119880 5.808045 48 H 7.837840 8.941706 8.944293 7.835657 6.553139 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660998 5.655568 6.493327 7.263113 7.268276 33 H 3.139855 3.619022 4.026038 4.049328 3.616202 34 H 3.201536 3.615000 4.998082 5.879700 5.637723 35 H 2.758642 4.033988 4.985823 5.040576 4.088543 36 H 7.308535 8.324966 9.605880 10.026609 9.206693 37 H 8.337321 9.155027 10.520334 11.155540 10.503068 38 H 10.059598 10.651302 12.034976 12.853474 12.377022 39 H 8.172511 8.225594 9.514264 10.638434 10.605548 40 H 5.921294 6.165117 7.505878 8.506485 8.338070 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726112 3.969142 4.899066 4.952527 4.021210 45 H 3.460110 4.490123 5.708641 6.124916 5.416830 46 H 3.319190 3.651087 4.734061 5.440756 5.224078 47 H 4.011040 4.727884 5.640798 5.965559 5.414586 48 H 2.674019 3.196313 3.933214 4.245555 3.861637 31 32 33 34 35 31 C 0.000000 32 H 6.516421 0.000000 33 H 3.128588 4.158445 0.000000 34 H 4.437025 4.934821 4.911472 0.000000 35 H 2.822066 7.124880 4.814864 3.506072 0.000000 36 H 7.851687 8.718825 8.589442 5.264572 5.207348 37 H 9.126950 8.298075 9.263316 5.657363 6.806069 38 H 11.029209 9.025766 10.875321 7.038971 8.934051 39 H 9.456453 7.310506 9.459319 5.028688 8.083654 40 H 7.141996 6.411224 7.557578 2.781504 5.630634 41 H 3.363022 5.301015 4.159797 3.175946 4.518456 42 H 3.383933 8.049243 4.813672 6.931871 6.047479 43 H 2.131760 8.058636 4.140136 6.556103 4.556144 44 H 2.785531 5.155753 2.705634 3.635896 2.578564 45 H 4.092603 4.583711 3.796961 2.550773 3.021577 46 H 4.245152 7.382233 6.227222 2.679929 3.059485 47 H 4.435595 8.574518 6.848999 3.916096 2.519368 48 H 3.077746 7.890664 5.746815 3.777916 2.474226 36 37 38 39 40 36 H 0.000000 37 H 2.318191 0.000000 38 H 4.710389 2.458441 0.000000 39 H 6.280039 4.949500 4.293819 0.000000 40 H 4.740685 4.289743 4.949693 2.472885 0.000000 41 H 8.232528 8.831857 10.124661 7.389803 5.487313 42 H 11.088054 12.237959 13.925136 11.616225 9.525904 43 H 9.708414 11.138199 13.116498 11.561467 9.251049 44 H 6.066371 7.098806 9.049611 8.302078 6.116720 45 H 4.852540 5.510625 7.327855 6.672100 4.604450 46 H 5.807936 6.890399 8.470679 6.393440 4.055723 47 H 5.354463 6.961427 8.862508 7.537820 5.147936 48 H 6.693411 8.112302 9.930220 8.103219 5.716295 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458657 5.951096 4.496239 0.000000 45 H 4.572989 7.182440 6.060074 1.771718 0.000000 46 H 3.492018 6.395879 6.057921 4.764047 4.401448 47 H 4.896172 6.880266 5.993625 4.925807 4.822357 48 H 3.557682 5.141861 4.557511 4.424709 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308877 0.0724181 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5218351606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 975. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 975. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1334 711. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000106 -0.000000544 -0.000000603 2 9 0.000000108 -0.000000112 -0.000000060 3 9 0.000000623 0.000000881 0.000000471 4 8 -0.000000037 0.000000318 0.000000042 5 7 -0.000000039 0.000000142 0.000000317 6 7 -0.000000417 -0.000000038 0.000000387 7 7 -0.000000838 0.000000509 0.000000699 8 7 0.000000109 -0.000000339 -0.000000032 9 7 -0.000000352 -0.000000214 0.000000137 10 6 -0.000000607 0.000000312 0.000000859 11 6 -0.000000042 0.000000591 0.000000385 12 6 -0.000000492 0.000000008 0.000000333 13 6 0.000000420 0.000000023 -0.000000158 14 6 0.000000064 -0.000000319 -0.000000260 15 6 0.000000751 0.000000005 -0.000000419 16 6 -0.000000097 -0.000000115 -0.000000429 17 6 -0.000000173 -0.000000721 -0.000000440 18 6 -0.000000129 -0.000000322 -0.000000409 19 6 -0.000000292 -0.000000174 0.000000051 20 6 -0.000000149 -0.000000399 -0.000000214 21 6 -0.000000357 -0.000000381 -0.000000374 22 6 -0.000000359 -0.000000521 -0.000000153 23 6 -0.000000389 -0.000000202 -0.000000158 24 6 -0.000000020 -0.000000111 0.000000019 25 6 -0.000000267 -0.000000166 -0.000000048 26 6 0.000000169 0.000000283 0.000000116 27 6 0.000000382 0.000000544 0.000000162 28 6 0.000000711 0.000000542 0.000000126 29 6 0.000000491 0.000000554 0.000000304 30 6 0.000000358 0.000000298 -0.000000005 31 6 0.000000230 0.000000107 0.000000055 32 1 -0.000000558 0.000000453 0.000000901 33 1 -0.000000301 0.000000147 0.000000549 34 1 0.000000040 0.000000022 0.000000171 35 1 0.000000159 -0.000000248 -0.000000419 36 1 -0.000000306 -0.000000829 -0.000000593 37 1 -0.000000533 -0.000000653 -0.000000423 38 1 -0.000000566 -0.000000611 -0.000000250 39 1 -0.000000024 0.000000089 0.000000111 40 1 0.000000079 0.000000026 -0.000000112 41 1 0.000000445 0.000000514 0.000000236 42 1 0.000000642 0.000000645 0.000000222 43 1 0.000000374 0.000000204 -0.000000021 44 1 -0.000000293 -0.000000095 0.000000035 45 1 -0.000000253 -0.000000107 0.000000112 46 1 0.000000500 0.000000065 -0.000000319 47 1 0.000000508 -0.000000188 -0.000000586 48 1 0.000000624 0.000000123 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000901 RMS 0.000000380 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 0.000000073 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= 1.46D-11 DEPred=-2.01D-11 R=-7.25D-01 Trust test=-7.25D-01 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-9.47673444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132161D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14562 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90275 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 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0.00000 0.00000 0.01280 D103 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 -0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.411306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972941 7.928217 6.664840 2 9 0 -2.016156 10.804514 2.820275 3 9 0 2.344732 9.414233 -0.075980 4 8 0 1.087828 8.427464 4.442850 5 7 0 1.127868 11.183923 5.098863 6 7 0 2.113252 10.903752 5.981203 7 7 0 2.743690 12.571501 4.596179 8 7 0 -0.486052 7.382798 6.488528 9 7 0 3.760026 4.253300 12.002157 10 6 0 3.054933 11.759038 5.639427 11 6 0 1.526691 12.177256 4.283533 12 6 0 -0.105705 10.428688 5.104399 13 6 0 -0.056821 9.192873 4.166630 14 6 0 -1.345882 8.330521 4.365783 15 6 0 -1.351012 7.105467 3.440798 16 6 0 -1.469448 7.876122 5.796973 17 6 0 -2.189795 7.236972 8.030577 18 6 0 -0.870082 7.019978 7.764928 19 6 0 2.981391 4.724893 11.288184 20 6 0 0.124257 6.439268 8.684716 21 6 0 -0.111590 6.383528 10.062090 22 6 0 0.818872 5.820918 10.917634 23 6 0 2.013435 5.307980 10.404203 24 6 0 2.263996 5.367324 9.031250 25 6 0 1.324889 5.929116 8.183009 26 6 0 0.055936 9.654895 2.717220 27 6 0 1.166445 9.314377 1.949500 28 6 0 1.262914 9.758381 0.642232 29 6 0 0.289383 10.541636 0.048764 30 6 0 -0.823595 10.889375 0.803623 31 6 0 -0.916899 10.443660 2.108422 32 1 0 3.998581 11.804308 6.164270 33 1 0 0.904271 12.576093 3.495514 34 1 0 0.953509 8.014714 5.316066 35 1 0 -2.208343 8.957929 4.130499 36 1 0 -2.739659 7.013076 8.931720 37 1 0 -1.023511 6.799283 10.475489 38 1 0 0.630528 5.783512 11.984232 39 1 0 3.191724 4.971171 8.635015 40 1 0 1.514464 5.971063 7.117719 41 1 0 1.950170 8.707151 2.381131 42 1 0 0.405460 10.868382 -0.977348 43 1 0 -1.620074 11.499988 0.395496 44 1 0 -0.926497 11.086832 4.818680 45 1 0 -0.258409 10.105041 6.133493 46 1 0 -0.459434 6.501159 3.614699 47 1 0 -2.233422 6.489520 3.626991 48 1 0 -1.363281 7.411819 2.393486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895835 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655785 4.232946 4.793051 0.000000 5 N 5.465212 3.901384 5.602817 2.833729 0.000000 6 N 5.932160 5.201281 6.241933 3.090312 1.352036 7 N 7.649792 5.378867 5.653016 4.465247 2.188366 8 N 2.552095 5.244563 7.431879 2.784461 4.357115 9 N 9.344775 12.672397 13.210590 9.039216 10.130018 10 C 7.215396 5.880024 6.218390 4.049775 2.082438 11 C 6.631112 4.071524 5.225787 3.778746 1.345561 12 C 4.111980 3.001382 5.819802 2.422202 1.446413 13 C 4.042792 2.872117 4.880184 1.404410 2.497364 14 C 2.845142 2.993076 5.875741 2.436859 3.846913 15 C 3.701623 3.809254 5.599701 2.949529 5.052507 16 C 1.736779 4.211306 7.169751 2.945724 4.263209 17 C 1.719411 6.317021 9.540370 5.003186 5.931295 18 C 2.541085 6.331335 8.806096 4.104953 5.332743 19 C 8.190889 11.560396 12.310137 8.009570 9.135771 20 C 3.986164 7.617638 9.514763 4.782763 6.031362 21 C 4.702628 8.695768 10.862742 6.098536 7.015246 22 C 6.074933 9.921736 11.666178 6.984931 7.919306 23 C 6.761096 10.196345 11.260787 6.791588 7.966026 24 C 6.291548 9.298330 9.966225 5.639260 7.112473 25 C 4.977207 7.980665 9.022030 4.504080 6.096210 26 C 5.266803 2.371879 3.619182 2.355671 3.026415 27 C 6.425760 3.620458 2.345400 2.647563 3.662673 28 C 7.587080 4.073153 1.343353 4.030718 4.681022 29 C 7.825930 3.614677 2.347564 4.941176 5.159369 30 C 6.909560 2.344417 3.603893 4.791504 4.726949 31 C 5.596044 1.358424 4.058273 3.678795 3.697539 32 H 7.992295 6.954061 6.883924 4.779001 3.124255 33 H 6.832288 3.481858 4.982757 4.259373 2.135149 34 H 4.152552 4.778166 5.741804 0.975147 3.181425 35 H 2.840388 2.272334 6.215559 3.353162 4.125903 36 H 2.455738 7.228293 10.618628 6.066310 6.858902 37 H 4.426717 8.696524 11.380533 6.595564 7.263719 38 H 6.773528 10.779309 12.710993 8.004502 8.764707 39 H 7.115393 9.744799 9.815275 5.826370 7.440575 40 H 4.916540 7.368552 8.018359 3.656618 5.603495 41 H 6.572208 4.508162 2.587091 2.252230 3.767843 42 H 8.857833 4.504470 2.586076 5.983498 6.127134 43 H 7.341150 2.553453 4.504704 5.757969 5.456441 44 H 4.192028 2.293617 6.120149 3.357229 2.075655 45 H 3.519883 3.815278 6.768391 2.735853 2.038678 46 H 4.202092 4.644713 5.474528 2.605860 5.162417 47 H 3.441695 4.395131 6.574605 3.930898 5.958364 48 H 4.593706 3.481203 4.884392 3.352515 5.268173 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405777 6.398035 0.000000 9 N 9.120979 11.183645 7.630403 0.000000 10 C 1.317228 1.358431 5.693068 9.864968 0.000000 11 C 2.201807 1.316914 5.648006 11.285125 2.085396 12 C 2.432743 3.601248 3.367183 10.032864 3.470694 13 C 3.305903 4.409365 2.975201 10.018143 4.293873 14 C 4.603987 5.896066 2.478615 10.050285 5.722243 15 C 5.734261 6.926689 3.180208 10.370846 6.775104 16 C 4.694275 6.421762 1.299494 8.886875 5.964217 17 C 6.013437 8.036888 2.302590 7.750879 7.326244 18 C 5.212068 7.343006 1.381418 6.859046 6.510161 19 C 8.191215 10.315459 6.490325 1.156906 9.021810 20 C 5.585400 7.821882 2.466975 5.385415 6.794306 21 C 6.483516 8.736121 3.729492 4.826090 7.647413 22 C 7.202706 9.446486 4.874349 3.504855 8.253527 23 C 7.133411 9.328727 5.087712 2.591600 8.087271 24 C 6.322779 8.473496 4.253273 3.507912 7.279014 25 C 5.496951 7.681122 2.874711 4.829508 6.591726 26 C 4.055340 4.388748 4.436095 11.362552 4.686224 27 C 4.435898 4.483466 5.202357 11.549766 4.812308 28 C 5.526261 5.073465 6.548393 12.868154 5.673263 29 C 6.217030 5.551843 7.214577 13.945327 6.354985 30 C 5.952530 5.471613 6.687912 13.800516 6.259736 31 C 4.938819 4.910861 5.360955 12.572994 5.474821 32 H 2.097375 2.149941 6.306094 9.547542 1.080732 33 H 3.230636 2.143583 6.153165 12.238758 3.144724 34 H 3.183387 4.948464 1.961204 8.168757 4.305869 35 H 5.087977 6.147958 3.317774 10.941571 6.150215 36 H 6.884305 8.930853 3.344343 7.699991 8.181727 37 H 6.847229 9.059613 4.065121 5.629829 8.038680 38 H 8.028180 10.253076 5.831572 3.483623 9.046613 39 H 6.587969 8.618466 4.893811 3.489406 7.420741 40 H 5.097219 7.171816 2.528031 5.643668 6.169202 41 H 4.220447 4.524303 4.955784 10.755302 4.599022 42 H 7.165140 6.279502 8.287544 14.949247 7.182944 43 H 6.744876 6.151123 7.440585 14.702876 7.030051 44 H 3.259609 3.965352 4.086839 10.966449 4.120348 45 H 2.507171 4.178439 2.754719 9.210425 3.736046 46 H 5.621555 6.933424 3.006142 9.654335 6.640451 47 H 6.627317 7.918426 3.469819 10.538763 7.732039 48 H 6.095210 6.952797 4.188047 11.338037 6.996789 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380491 1.552108 0.000000 14 C 4.801647 2.546742 1.563647 0.000000 15 C 5.891895 3.919459 2.561059 1.535051 0.000000 16 C 5.455924 2.975743 2.527324 1.506669 2.481833 17 C 7.229040 4.805518 4.827547 3.916472 4.667646 18 C 6.667995 4.391127 4.281427 3.673976 4.351632 19 C 10.330489 8.961173 8.939245 8.924431 9.274606 20 C 7.366257 5.365354 5.294169 4.938757 5.488070 21 C 8.345237 6.398598 6.530840 6.145093 6.774870 22 C 9.214952 7.475298 7.596906 7.342412 7.890598 23 C 9.213386 7.668137 7.634505 7.542100 7.939740 24 C 8.334243 6.830303 6.609504 6.601389 6.880594 25 C 7.367897 5.636540 5.356541 5.241276 5.570710 26 C 3.313422 2.514659 1.525440 2.537089 3.000441 27 C 3.711276 3.579588 2.535115 3.621904 3.666176 28 C 4.379453 4.715227 3.805638 4.765442 4.658598 29 C 4.705258 5.072307 4.346934 5.118572 5.099417 30 C 4.392295 4.384550 3.843940 4.416956 4.642286 31 C 3.702377 3.103891 2.557425 3.121708 3.620388 32 H 3.128339 4.456548 5.220771 6.623068 7.623290 33 H 1.080486 2.867039 3.580541 4.883179 5.917520 34 H 4.326826 2.644619 1.931328 2.507982 3.107117 35 H 4.933353 2.744577 2.164613 1.092171 2.154603 36 H 8.153291 5.766499 5.886869 4.952379 5.664548 37 H 8.588740 6.547026 6.816558 6.306910 7.048963 38 H 10.049072 8.333775 8.556348 8.272497 8.869291 39 H 8.581107 7.288537 6.952861 7.078237 7.222988 40 H 6.822727 5.152556 4.643051 4.617551 4.797664 41 H 3.979962 3.821845 2.729824 3.865831 3.819174 42 H 5.535989 6.119009 5.429691 6.169034 6.063393 43 H 5.047540 5.061104 4.689136 5.087621 5.353324 44 H 2.737432 1.090178 2.183709 2.824579 4.234387 45 H 3.301971 1.089541 2.177438 2.730625 4.176341 46 H 6.050629 4.215426 2.777058 2.167138 1.091028 47 H 6.849806 4.714548 3.512396 2.173207 1.092111 48 H 5.885032 4.246416 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718351 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453797 2.418188 25 C 4.158404 3.753229 2.486497 3.719712 1.397670 26 C 3.869846 6.254712 5.768852 10.311383 6.779080 27 C 4.880529 7.249790 6.575023 10.562595 7.396996 28 C 6.130258 8.536179 7.923467 11.900649 8.774657 29 C 6.575740 8.987573 8.560703 12.938545 9.562236 30 C 5.867739 8.211907 7.964557 12.743813 9.100192 31 C 4.528020 6.853833 6.612099 11.496477 7.769608 32 H 6.742766 7.914522 7.011120 8.798141 7.081432 33 H 5.746389 7.658084 7.228184 11.255287 8.074457 34 H 2.474106 4.225377 3.211217 7.113467 3.810183 35 H 2.119766 4.262939 4.330782 9.802264 5.703119 36 H 3.490692 1.079139 2.203808 6.596902 2.931260 37 H 4.821510 2.743973 2.723855 4.582882 2.157279 38 H 6.860838 5.069335 4.645773 2.670527 3.401931 39 H 6.182212 5.870260 4.631731 2.672863 3.401049 40 H 3.778539 4.019623 2.684244 4.593211 2.146479 41 H 4.904321 7.156603 6.307586 9.811085 6.943517 42 H 7.639393 10.053119 9.636629 13.957834 10.632573 43 H 6.506232 8.763125 8.656877 13.628135 9.867358 44 H 3.400076 5.170458 5.022238 9.879289 6.135974 45 H 2.558895 3.943983 3.543070 8.124847 4.482529 46 H 2.770013 4.799536 4.202643 8.595160 5.103881 47 H 2.686102 4.466784 4.388919 9.434091 5.580481 48 H 3.436651 5.700043 5.408251 10.257260 6.537446 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042203 9.084506 9.045285 7.945173 6.735468 27 C 8.719941 9.630810 9.394180 8.181383 7.095191 28 C 10.100130 11.012933 10.754787 9.521511 8.457567 29 C 10.849762 11.861614 11.730244 10.552614 9.408164 30 C 10.321280 11.431543 11.461756 10.378830 9.147431 31 C 8.966272 10.098756 10.187348 9.154935 7.893499 32 H 7.840367 8.276834 8.007504 7.256936 6.763270 33 H 9.082938 10.036312 10.088890 9.190189 8.144436 34 H 5.130297 6.017345 5.859948 4.746434 3.564689 35 H 6.797624 8.066602 8.396719 7.543979 6.170922 36 H 2.929303 4.245967 5.259987 5.268299 4.272715 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285361 9.081963 8.713670 7.448289 6.462990 42 H 11.926879 12.928202 12.768843 11.570991 10.447672 43 H 11.040686 12.203102 12.317369 11.281482 10.017624 44 H 7.090733 8.244599 8.557827 7.787025 6.556637 45 H 5.413418 6.511701 6.812638 6.099630 4.913828 46 H 6.457839 7.445110 7.323669 6.167794 4.937662 47 H 6.776718 7.932025 8.084704 7.119840 5.808006 48 H 7.837831 8.941692 8.944268 7.835624 6.553109 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660971 5.655532 6.493274 7.263051 7.268220 33 H 3.139875 3.619073 4.026084 4.049344 3.616188 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758636 4.033982 4.985816 5.040568 4.088535 36 H 7.308528 8.324965 9.605879 10.026602 9.206681 37 H 8.337294 9.155004 10.520311 11.155514 10.503038 38 H 10.059586 10.651294 12.034968 12.853463 12.377008 39 H 8.172560 8.225649 9.514319 10.638485 10.605594 40 H 5.921344 6.165173 7.505931 8.506532 8.338113 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726124 3.969156 4.899083 4.952544 4.021226 45 H 3.460110 4.490118 5.708638 6.124917 5.416837 46 H 3.319205 3.651105 4.734083 5.440779 5.224098 47 H 4.011040 4.727885 5.640798 5.965559 5.414586 48 H 2.674017 3.196305 3.933210 4.245559 3.861648 31 32 33 34 35 31 C 0.000000 32 H 6.516381 0.000000 33 H 3.128571 4.158445 0.000000 34 H 4.437025 4.934870 4.911519 0.000000 35 H 2.822059 7.124887 4.814840 3.506071 0.000000 36 H 7.851673 8.718863 8.589396 5.264573 5.207349 37 H 9.126920 8.298089 9.263257 5.657343 6.806062 38 H 11.029195 9.025836 10.875313 7.038964 8.934049 39 H 9.456497 7.310770 9.459480 5.028735 8.083664 40 H 7.142039 6.411447 7.557720 2.781571 5.630644 41 H 3.363022 5.300992 4.159864 3.175948 4.518451 42 H 3.383933 8.049173 4.813687 6.931871 6.047470 43 H 2.131760 8.058577 4.140101 6.556103 4.556136 44 H 2.785544 5.155752 2.705619 3.635894 2.578556 45 H 4.092611 4.583713 3.796953 2.550765 3.021604 46 H 4.245169 7.382250 6.227257 2.679908 3.059485 47 H 4.435596 8.574534 6.848999 3.916085 2.519364 48 H 3.077756 7.890649 5.746824 3.777892 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318210 0.000000 38 H 4.710395 2.458443 0.000000 39 H 6.280026 4.949500 4.293819 0.000000 40 H 4.740671 4.289742 4.949693 2.472887 0.000000 41 H 8.232533 8.831838 10.124656 7.389862 5.487375 42 H 11.088047 12.237933 13.925125 11.616277 9.525951 43 H 9.708398 11.138168 13.116483 11.561511 9.251089 44 H 6.066313 7.098731 9.049568 8.302137 6.116778 45 H 4.852518 5.510567 7.327822 6.672156 4.604515 46 H 5.807943 6.890392 8.470663 6.393387 4.055666 47 H 5.354488 6.961449 8.862514 7.537765 5.147877 48 H 6.693424 8.112301 9.930210 8.103179 5.716255 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458669 5.951114 4.496254 0.000000 45 H 4.572978 7.182441 6.060084 1.771719 0.000000 46 H 3.492031 6.395903 6.057941 4.764044 4.401443 47 H 4.896171 6.880266 5.993626 4.925795 4.822367 48 H 3.557666 5.141867 4.557525 4.424711 4.739392 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308884 0.0724175 0.0653930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5204982225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000008 0.000017 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2558. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3137 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2868 34. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000169 -0.000000660 -0.000000571 2 9 0.000000061 -0.000000069 -0.000000082 3 9 0.000000708 0.000000832 0.000000385 4 8 0.000000251 0.000000065 0.000000273 5 7 -0.000000544 -0.000000296 0.000000229 6 7 -0.000000551 0.000000703 0.000000878 7 7 -0.000000223 0.000000238 0.000000966 8 7 0.000000005 -0.000000070 -0.000000412 9 7 -0.000000409 -0.000000070 0.000000035 10 6 -0.000000211 0.000000364 0.000000317 11 6 -0.000000460 0.000000484 0.000000790 12 6 -0.000000068 -0.000000107 -0.000000032 13 6 -0.000000126 0.000000114 0.000000048 14 6 0.000000320 0.000000140 -0.000000241 15 6 0.000000386 -0.000000113 -0.000000347 16 6 0.000000075 -0.000000519 -0.000000329 17 6 -0.000000282 -0.000000583 -0.000000511 18 6 -0.000000131 -0.000000468 -0.000000288 19 6 -0.000000321 -0.000000306 0.000000084 20 6 -0.000000186 -0.000000342 -0.000000239 21 6 -0.000000397 -0.000000596 -0.000000228 22 6 -0.000000491 -0.000000435 -0.000000251 23 6 -0.000000219 -0.000000252 -0.000000034 24 6 -0.000000138 -0.000000060 -0.000000012 25 6 0.000000009 -0.000000098 -0.000000140 26 6 0.000000236 0.000000241 0.000000021 27 6 0.000000434 0.000000425 0.000000233 28 6 0.000000502 0.000000648 0.000000253 29 6 0.000000569 0.000000514 0.000000155 30 6 0.000000381 0.000000274 0.000000100 31 6 0.000000251 0.000000161 -0.000000036 32 1 -0.000000641 0.000000444 0.000000860 33 1 -0.000000311 0.000000332 0.000000385 34 1 0.000000173 0.000000159 -0.000000030 35 1 0.000000117 -0.000000217 -0.000000336 36 1 -0.000000294 -0.000000759 -0.000000616 37 1 -0.000000509 -0.000000699 -0.000000370 38 1 -0.000000598 -0.000000615 -0.000000209 39 1 0.000000074 0.000000110 0.000000072 40 1 0.000000136 0.000000013 -0.000000079 41 1 0.000000435 0.000000558 0.000000276 42 1 0.000000637 0.000000651 0.000000256 43 1 0.000000318 0.000000233 0.000000011 44 1 -0.000000259 -0.000000083 -0.000000005 45 1 -0.000000365 -0.000000215 0.000000072 46 1 0.000000599 0.000000074 -0.000000319 47 1 0.000000589 -0.000000188 -0.000000597 48 1 0.000000640 0.000000045 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000966 RMS 0.000000383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000069 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= 2.14D-11 DEPred=-4.41D-11 R=-4.85D-01 Trust test=-4.85D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-9.54608159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132171D-03 Quartic linear search produced a step of -0.69332. Iteration 1 RMS(Cart)= 0.00004001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 0.00000 -0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 -0.00000 0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 -0.00000 0.00000 -0.00000 2.63974 R40 2.61647 0.00000 -0.00000 0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 -0.00000 0.00000 2.04808 R42 2.04627 0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.86977 0.00000 -0.00000 0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 0.00000 -0.00000 1.90964 A4 2.10699 0.00000 -0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 -0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 0.00000 -0.00000 0.00000 1.96173 A9 2.00845 -0.00000 -0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 -0.00000 0.00000 1.90274 A17 1.85277 0.00000 -0.00000 0.00000 -0.00000 1.85277 A18 1.92415 -0.00000 -0.00000 0.00000 -0.00000 1.92415 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 -0.00000 0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 0.00000 -0.00000 0.00000 -0.00000 1.86680 A24 1.91367 0.00000 -0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 -0.00000 0.00000 -0.00000 0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 -0.00000 0.00000 1.90286 A32 1.88928 0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 -0.00000 0.00000 1.93297 A36 1.89728 0.00000 -0.00000 0.00000 0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 -0.00000 0.00000 -0.00000 1.88901 A39 1.98293 0.00000 -0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 0.00000 -0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 0.00000 -0.00000 0.00000 1.92843 A43 2.11136 0.00000 -0.00000 0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 -0.00000 0.00000 2.24314 A45 1.99026 -0.00000 -0.00000 0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 -0.00000 0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 -0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 0.00000 -0.00000 0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 -0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 -0.00000 0.00000 2.09684 A53 2.07811 -0.00000 -0.00000 0.00000 -0.00000 2.07811 A54 2.09074 0.00000 0.00000 -0.00000 0.00000 2.09074 A55 2.10104 -0.00000 -0.00000 0.00000 -0.00000 2.10104 A56 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 -0.00000 0.00000 2.09373 A58 2.09652 0.00000 0.00000 -0.00000 0.00000 2.09652 A59 2.09294 -0.00000 -0.00000 0.00000 -0.00000 2.09294 A60 2.09176 0.00000 0.00000 -0.00000 0.00000 2.09176 A61 2.09133 -0.00000 -0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 -0.00000 -0.00000 0.00000 -0.00000 2.10009 A63 2.10695 -0.00000 0.00000 -0.00000 0.00000 2.10695 A64 2.08219 0.00000 0.00000 -0.00000 0.00000 2.08219 A65 2.09403 -0.00000 -0.00000 0.00000 -0.00000 2.09403 A66 2.10458 0.00000 -0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 -0.00000 0.00000 -0.00000 2.09205 A70 2.08900 0.00000 -0.00000 0.00000 -0.00000 2.08900 A71 2.10213 0.00000 0.00000 -0.00000 0.00000 2.10213 A72 2.07026 -0.00000 -0.00000 0.00000 -0.00000 2.07026 A73 2.07425 -0.00000 -0.00000 0.00000 -0.00000 2.07425 A74 2.13868 0.00000 0.00000 -0.00000 0.00000 2.13868 A75 2.06294 -0.00000 -0.00000 0.00000 -0.00000 2.06294 A76 2.09652 0.00000 0.00000 -0.00000 0.00000 2.09652 A77 2.12373 0.00000 0.00000 -0.00000 0.00000 2.12373 A78 2.07881 -0.00000 0.00000 -0.00000 0.00000 2.07881 A79 2.12401 0.00000 0.00000 -0.00000 0.00000 2.12401 A80 2.08037 -0.00000 -0.00000 0.00000 -0.00000 2.08037 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 0.00000 -0.00000 0.00000 0.00000 2.05299 A83 2.15110 0.00000 0.00000 -0.00000 0.00000 2.15110 A84 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 A85 3.14369 -0.00000 -0.00000 -0.00000 -0.00000 3.14369 D1 -0.00060 -0.00000 0.00000 0.00000 0.00000 -0.00060 D2 3.11414 -0.00000 -0.00000 0.00000 -0.00000 3.11414 D3 0.00716 0.00000 -0.00000 -0.00000 -0.00000 0.00716 D4 -3.11223 -0.00000 -0.00000 0.00000 -0.00000 -3.11223 D5 1.22001 0.00000 -0.00001 -0.00000 -0.00001 1.22001 D6 -0.89178 -0.00000 -0.00001 -0.00000 -0.00001 -0.89179 D7 -2.98790 -0.00000 -0.00001 -0.00000 -0.00001 -2.98791 D8 0.00234 -0.00000 -0.00000 -0.00000 -0.00000 0.00234 D9 3.11247 -0.00000 -0.00001 -0.00000 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0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 -0.00000 0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 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 0.000040 0.000004 NO Predicted change in Energy=-2.678519D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972959 7.928175 6.664825 2 9 0 -2.016161 10.804525 2.820274 3 9 0 2.344718 9.414224 -0.075987 4 8 0 1.087814 8.427460 4.442844 5 7 0 1.127879 11.183898 5.098883 6 7 0 2.113233 10.903717 5.981253 7 7 0 2.743751 12.571425 4.596216 8 7 0 -0.486058 7.382808 6.488524 9 7 0 3.760061 4.253374 12.002158 10 6 0 3.054947 11.758970 5.639484 11 6 0 1.526748 12.177208 4.283547 12 6 0 -0.105709 10.428689 5.104395 13 6 0 -0.056832 9.192873 4.166626 14 6 0 -1.345897 8.330529 4.365780 15 6 0 -1.351042 7.105482 3.440786 16 6 0 -1.469459 7.876117 5.796966 17 6 0 -2.189806 7.236937 8.030562 18 6 0 -0.870088 7.019971 7.764920 19 6 0 2.981418 4.724952 11.288183 20 6 0 0.124259 6.439277 8.684709 21 6 0 -0.111600 6.383510 10.062080 22 6 0 0.818870 5.820917 10.917626 23 6 0 2.013453 5.308022 10.404200 24 6 0 2.264026 5.367392 9.031251 25 6 0 1.324911 5.929167 8.183008 26 6 0 0.055925 9.654895 2.717216 27 6 0 1.166433 9.314373 1.949494 28 6 0 1.262903 9.758377 0.642227 29 6 0 0.289375 10.541639 0.048761 30 6 0 -0.823600 10.889383 0.803621 31 6 0 -0.916906 10.443667 2.108420 32 1 0 3.998583 11.804224 6.164350 33 1 0 0.904359 12.576049 3.495506 34 1 0 0.953498 8.014717 5.316064 35 1 0 -2.208355 8.957944 4.130506 36 1 0 -2.739671 7.013026 8.931702 37 1 0 -1.023538 6.799232 10.475476 38 1 0 0.630517 5.783491 11.984221 39 1 0 3.191770 4.971271 8.635019 40 1 0 1.514497 5.971133 7.117720 41 1 0 1.950155 8.707143 2.381125 42 1 0 0.405453 10.868385 -0.977351 43 1 0 -1.620077 11.500001 0.395496 44 1 0 -0.926483 11.086849 4.818660 45 1 0 -0.258440 10.105045 6.133485 46 1 0 -0.459462 6.501171 3.614670 47 1 0 -2.233450 6.489534 3.626985 48 1 0 -1.363324 7.411840 2.393476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895858 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655789 4.232946 4.793051 0.000000 5 N 5.465234 3.901405 5.602831 2.833716 0.000000 6 N 5.932156 5.201300 6.241981 3.090314 1.352037 7 N 7.649816 5.378909 5.653019 4.465210 2.188366 8 N 2.552095 5.244561 7.431873 2.784453 4.357084 9 N 9.344777 12.672384 13.210570 9.039199 10.129944 10 C 7.215398 5.880055 6.218429 4.049756 2.082438 11 C 6.631149 4.071564 5.225771 3.778710 1.345561 12 C 4.112011 3.001381 5.819802 2.422203 1.446413 13 C 4.042804 2.872117 4.880184 1.404411 2.497363 14 C 2.845141 2.993075 5.875741 2.436859 3.846911 15 C 3.701604 3.809244 5.599699 2.949537 5.052506 16 C 1.736779 4.211312 7.169749 2.945722 4.263204 17 C 1.719411 6.317035 9.540368 5.003185 5.931297 18 C 2.541085 6.331339 8.806091 4.104947 5.332721 19 C 8.190891 11.560384 12.310118 8.009555 9.135701 20 C 3.986165 7.617636 9.514754 4.782753 6.031321 21 C 4.702628 8.695773 10.862740 6.098536 7.015224 22 C 6.074934 9.921736 11.666173 6.984927 7.919269 23 C 6.761097 10.196336 11.260771 6.791574 7.965963 24 C 6.291550 9.298314 9.966200 5.639235 7.112391 25 C 4.977209 7.980651 9.022007 4.504055 6.096134 26 C 5.266814 2.371879 3.619182 2.355671 3.026429 27 C 6.425765 3.620458 2.345400 2.647562 3.662685 28 C 7.587085 4.073153 1.343353 4.030718 4.681039 29 C 7.825940 3.614677 2.347564 4.941176 5.159391 30 C 6.909574 2.344417 3.603893 4.791504 4.726974 31 C 5.596060 1.358424 4.058273 3.678794 3.697561 32 H 7.992286 6.954092 6.883980 4.778985 3.124255 33 H 6.832343 3.481906 4.982703 4.259331 2.135149 34 H 4.152556 4.778166 5.741805 0.975147 3.181397 35 H 2.840390 2.272335 6.215565 3.353163 4.125903 36 H 2.455738 7.228311 10.618626 6.066310 6.858908 37 H 4.426716 8.696539 11.380540 6.595573 7.263721 38 H 6.773528 10.779314 12.710993 8.004503 8.764682 39 H 7.115395 9.744776 9.815241 5.826337 7.440474 40 H 4.916542 7.368532 8.018327 3.656578 5.603401 41 H 6.572209 4.508162 2.587091 2.252229 3.767846 42 H 8.857842 4.504470 2.586076 5.983497 6.127158 43 H 7.341166 2.553453 4.504704 5.757969 5.456467 44 H 4.192090 2.293611 6.120131 3.357229 2.075655 45 H 3.519900 3.815262 6.768398 2.735866 2.038678 46 H 4.202078 4.644699 5.474509 2.605863 5.162410 47 H 3.441662 4.395128 6.574606 3.930900 5.958362 48 H 4.593687 3.481187 4.884400 3.352532 5.268182 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405727 6.397987 0.000000 9 N 9.120877 11.183507 7.630403 0.000000 10 C 1.317228 1.358431 5.693011 9.864825 0.000000 11 C 2.201806 1.316914 5.647972 11.285025 2.085397 12 C 2.432743 3.601248 3.367175 10.032837 3.470694 13 C 3.305910 4.409356 2.975194 10.018128 4.293871 14 C 4.603980 5.896059 2.478616 10.050287 5.722234 15 C 5.734263 6.926679 3.180222 10.370872 6.775099 16 C 4.694253 6.421749 1.299494 8.886875 5.964193 17 C 6.013409 8.036882 2.302590 7.750880 7.326218 18 C 5.212020 7.342966 1.381418 6.859047 6.510107 19 C 8.191116 10.315331 6.490325 1.156906 9.021675 20 C 5.585330 7.821812 2.466975 5.385415 6.794223 21 C 6.483463 8.736074 3.729493 4.826090 7.647349 22 C 7.202639 9.446414 4.874350 3.504855 8.253442 23 C 7.133318 9.328614 5.087712 2.591600 8.087148 24 C 6.322667 8.473356 4.253272 3.507912 7.278868 25 C 5.496846 7.681000 2.874710 4.829508 6.591596 26 C 4.055368 4.388757 4.436089 11.362535 4.686247 27 C 4.435936 4.483465 5.202351 11.549747 4.812335 28 C 5.526307 5.073478 6.548388 12.868135 5.673304 29 C 6.217075 5.551877 7.214572 13.945309 6.355035 30 C 5.952568 5.471657 6.687908 13.800499 6.259783 31 C 4.938849 4.910895 5.360951 12.572979 5.474856 32 H 2.097375 2.149941 6.306030 9.547367 1.080732 33 H 3.230636 2.143582 6.153143 12.238672 3.144724 34 H 3.183360 4.948411 1.961197 8.168742 4.305824 35 H 5.087968 6.147965 3.317772 10.941566 6.150212 36 H 6.884279 8.930854 3.344343 7.699994 8.181704 37 H 6.847201 9.059601 4.065124 5.629829 8.038648 38 H 8.028125 10.253020 5.831573 3.483623 9.046541 39 H 6.587839 8.618294 4.893810 3.489406 7.420567 40 H 5.097100 7.171673 2.528029 5.643668 6.169054 41 H 4.220481 4.524279 4.955776 10.755282 4.599035 42 H 7.165189 6.279540 8.287540 14.949228 7.182998 43 H 6.744913 6.151178 7.440582 14.702860 7.030102 44 H 3.259606 3.965357 4.086850 10.966436 4.120350 45 H 2.507167 4.178442 2.754711 9.210413 3.736046 46 H 5.621555 6.933396 3.006164 9.654373 6.640436 47 H 6.627311 7.918417 3.469830 10.538790 7.732028 48 H 6.095227 6.952801 4.188061 11.338067 6.996801 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380481 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891887 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975751 2.527326 1.506669 2.481832 17 C 7.229051 4.805538 4.827553 3.916472 4.667639 18 C 6.667974 4.391130 4.281426 3.673977 4.351639 19 C 10.330398 8.961150 8.939231 8.924433 9.274631 20 C 7.366210 5.365346 5.294163 4.938759 5.488085 21 C 8.345212 6.398605 6.530842 6.145095 6.774879 22 C 9.214908 7.475297 7.596904 7.342414 7.890612 23 C 9.213306 7.668117 7.634493 7.542102 7.939763 24 C 8.334139 6.830269 6.609483 6.601389 6.880623 25 C 7.367805 5.636508 5.356521 5.241277 5.570737 26 C 3.313423 2.514659 1.525440 2.537088 3.000437 27 C 3.711260 3.579587 2.535116 3.621904 3.666174 28 C 4.379448 4.715227 3.805638 4.765442 4.658594 29 C 4.705273 5.072306 4.346934 5.118572 5.099410 30 C 4.392325 4.384548 3.843940 4.416956 4.642277 31 C 3.702403 3.103890 2.557425 3.121708 3.620380 32 H 3.128339 4.456548 5.220771 6.623057 7.623285 33 H 1.080486 2.867040 3.580526 4.883183 5.917511 34 H 4.326782 2.644614 1.931328 2.507986 3.107134 35 H 4.933364 2.744571 2.164613 1.092171 2.154604 36 H 8.153309 5.766523 5.886876 4.952379 5.664538 37 H 8.588747 6.547051 6.816570 6.306914 7.048966 38 H 10.049042 8.333781 8.556351 8.272500 8.869302 39 H 8.580975 7.288490 6.952832 7.078237 7.223023 40 H 6.822614 5.152509 4.643021 4.617551 4.797698 41 H 3.979929 3.821845 2.729825 3.865831 3.819175 42 H 5.536006 6.119008 5.429691 6.169035 6.063386 43 H 5.047580 5.061102 4.689136 5.087621 5.353314 44 H 2.737439 1.090178 2.183709 2.824590 4.234392 45 H 3.301974 1.089541 2.177439 2.730613 4.176337 46 H 6.050605 4.215426 2.777054 2.167137 1.091028 47 H 6.849803 4.714548 3.512396 2.173208 1.092111 48 H 5.885033 4.246417 2.832501 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718352 3.028918 2.501466 3.717648 1.398531 22 C 5.973395 4.403678 3.772249 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540145 4.932869 3.762616 2.453798 2.418188 25 C 4.158403 3.753231 2.486498 3.719713 1.397670 26 C 3.869847 6.254717 5.768851 10.311369 6.779074 27 C 4.880528 7.249791 6.575018 10.562578 7.396987 28 C 6.130257 8.536179 7.923463 11.900632 8.774649 29 C 6.575741 8.987577 8.560701 12.938530 9.562230 30 C 5.867742 8.211915 7.964558 12.743799 9.100188 31 C 4.528024 6.853842 6.612101 11.496464 7.769604 32 H 6.742736 7.914482 7.011053 8.797976 7.081331 33 H 5.746399 7.658114 7.228178 11.255208 8.074426 34 H 2.474106 4.225376 3.211211 7.113453 3.810173 35 H 2.119766 4.262938 4.330781 9.802260 5.703116 36 H 3.490692 1.079139 2.203808 6.596905 2.931261 37 H 4.821512 2.743970 2.723856 4.582882 2.157279 38 H 6.860839 5.069334 4.645773 2.670527 3.401931 39 H 6.182211 5.870262 4.631731 2.672864 3.401049 40 H 3.778538 4.019627 2.684245 4.593211 2.146479 41 H 4.904318 7.156600 6.307580 9.811067 6.943507 42 H 7.639394 10.053123 9.636627 13.957818 10.632566 43 H 6.506236 8.763135 8.656879 13.628121 9.867355 44 H 3.400104 5.170505 5.022263 9.879279 6.135986 45 H 2.558893 3.943998 3.543074 8.124838 4.482527 46 H 2.770016 4.799536 4.202658 8.595197 5.103906 47 H 2.686096 4.466767 4.388920 9.434116 5.580492 48 H 3.436651 5.700036 5.408258 10.257288 6.537461 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042205 9.084503 9.045273 7.945152 6.735448 27 C 8.719941 9.630806 9.394166 8.181359 7.095169 28 C 10.100130 11.012928 10.754772 9.521488 8.457545 29 C 10.849764 11.861611 11.730231 10.552592 9.408145 30 C 10.321283 11.431542 11.461744 10.378811 9.147414 31 C 8.966275 10.098755 10.187337 9.154916 7.893483 32 H 7.840283 8.276725 8.007354 7.256764 6.763120 33 H 9.082929 10.036283 10.088824 9.190098 8.144359 34 H 5.130296 6.017340 5.859935 4.746412 3.564664 35 H 6.797621 8.066599 8.396716 7.543975 6.170918 36 H 2.929301 4.245967 5.259989 5.268302 4.272719 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285359 9.081958 8.713654 7.448263 6.462965 42 H 11.926880 12.928199 12.768830 11.570969 10.447653 43 H 11.040690 12.203101 12.317358 11.281463 10.017609 44 H 7.090761 8.244615 8.557823 7.787006 6.556622 45 H 5.413431 6.511708 6.812630 6.099609 4.913807 46 H 6.457859 7.445135 7.323704 6.167835 4.937700 47 H 6.776720 7.932033 8.084726 7.119872 5.808036 48 H 7.837842 8.941708 8.944293 7.835655 6.553137 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660998 5.655568 6.493326 7.263111 7.268274 33 H 3.139859 3.619029 4.026044 4.049331 3.616204 34 H 3.201536 3.615002 4.998084 5.879700 5.637723 35 H 2.758640 4.033987 4.985822 5.040574 4.088541 36 H 7.308534 8.324966 9.605881 10.026608 9.206691 37 H 8.337305 9.155013 10.520320 11.155525 10.503051 38 H 10.059588 10.651295 12.034969 12.853465 12.377011 39 H 8.172530 8.225616 9.514286 10.638455 10.605566 40 H 5.921315 6.165141 7.505900 8.506505 8.338089 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726112 3.969141 4.899066 4.952525 4.021208 45 H 3.460109 4.490123 5.708641 6.124915 5.416830 46 H 3.319191 3.651089 4.734063 5.440758 5.224078 47 H 4.011039 4.727885 5.640798 5.965559 5.414585 48 H 2.674018 3.196313 3.933214 4.245555 3.861637 31 32 33 34 35 31 C 0.000000 32 H 6.516420 0.000000 33 H 3.128589 4.158445 0.000000 34 H 4.437025 4.934825 4.911476 0.000000 35 H 2.822064 7.124880 4.814862 3.506072 0.000000 36 H 7.851684 8.718824 8.589436 5.264572 5.207349 37 H 9.126933 8.298039 9.263281 5.657350 6.806061 38 H 11.029198 9.025741 10.875299 7.038964 8.934046 39 H 9.456470 7.310568 9.459360 5.028706 8.083660 40 H 7.142014 6.411283 7.557620 2.781532 5.630641 41 H 3.363022 5.301016 4.159804 3.175948 4.518455 42 H 3.383933 8.049241 4.813676 6.931872 6.047477 43 H 2.131760 8.058634 4.140136 6.556103 4.556142 44 H 2.785530 5.155753 2.705630 3.635896 2.578563 45 H 4.092602 4.583711 3.796959 2.550773 3.021578 46 H 4.245152 7.382236 6.227227 2.679929 3.059485 47 H 4.435594 8.574520 6.849000 3.916096 2.519368 48 H 3.077746 7.890664 5.746817 3.777916 2.474225 36 37 38 39 40 36 H 0.000000 37 H 2.318202 0.000000 38 H 4.710393 2.458442 0.000000 39 H 6.280031 4.949500 4.293819 0.000000 40 H 4.740676 4.289742 4.949693 2.472886 0.000000 41 H 8.232530 8.831845 10.124655 7.389827 5.487339 42 H 11.088053 12.237944 13.925127 11.616246 9.525924 43 H 9.708411 11.138182 13.116487 11.561485 9.251067 44 H 6.066366 7.098778 9.049592 8.302102 6.116748 45 H 4.852536 5.510595 7.327836 6.672125 4.604481 46 H 5.807940 6.890405 8.470685 6.393434 4.055714 47 H 5.354467 6.961439 8.862516 7.537807 5.147919 48 H 6.693413 8.112304 9.930223 8.103217 5.716290 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458657 5.951094 4.496238 0.000000 45 H 4.572989 7.182439 6.060073 1.771719 0.000000 46 H 3.492019 6.395881 6.057921 4.764047 4.401448 47 H 4.896173 6.880266 5.993624 4.925806 4.822357 48 H 3.557682 5.141862 4.557510 4.424708 4.739387 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308879 0.0724180 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5216180536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= 0.000003 -0.000009 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000022 -0.000013 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1007. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1289 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1007. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1285 224. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000188 -0.000000435 -0.000000559 2 9 0.000000126 -0.000000103 -0.000000160 3 9 0.000000702 0.000000855 0.000000410 4 8 0.000000108 0.000000281 0.000000051 5 7 -0.000000258 0.000000159 0.000000229 6 7 -0.000000255 -0.000000062 0.000000463 7 7 -0.000000721 0.000000463 0.000000767 8 7 -0.000000082 -0.000000427 0.000000035 9 7 -0.000000378 -0.000000218 0.000000114 10 6 -0.000000592 0.000000440 0.000000753 11 6 -0.000000115 0.000000552 0.000000533 12 6 -0.000000381 -0.000000048 0.000000214 13 6 0.000000160 0.000000053 -0.000000029 14 6 0.000000103 -0.000000205 -0.000000354 15 6 0.000000634 -0.000000021 -0.000000411 16 6 0.000000202 -0.000000227 -0.000000270 17 6 -0.000000064 -0.000000701 -0.000000448 18 6 0.000000045 -0.000000308 -0.000000582 19 6 -0.000000175 -0.000000242 0.000000156 20 6 -0.000000213 -0.000000367 -0.000000199 21 6 -0.000000362 -0.000000367 -0.000000495 22 6 -0.000000587 -0.000000378 -0.000000105 23 6 -0.000000323 -0.000000248 -0.000000112 24 6 -0.000000070 -0.000000117 -0.000000231 25 6 -0.000000293 -0.000000131 -0.000000087 26 6 0.000000264 0.000000272 0.000000073 27 6 0.000000422 0.000000501 0.000000195 28 6 0.000000625 0.000000577 0.000000236 29 6 0.000000482 0.000000551 0.000000229 30 6 0.000000350 0.000000281 0.000000072 31 6 0.000000169 0.000000177 0.000000024 32 1 -0.000000583 0.000000446 0.000000885 33 1 -0.000000295 0.000000211 0.000000551 34 1 0.000000028 0.000000021 0.000000106 35 1 0.000000112 -0.000000279 -0.000000385 36 1 -0.000000331 -0.000000787 -0.000000610 37 1 -0.000000455 -0.000000651 -0.000000371 38 1 -0.000000552 -0.000000581 -0.000000177 39 1 0.000000031 0.000000022 0.000000094 40 1 0.000000100 -0.000000030 -0.000000029 41 1 0.000000452 0.000000525 0.000000260 42 1 0.000000642 0.000000648 0.000000224 43 1 0.000000354 0.000000205 -0.000000011 44 1 -0.000000299 -0.000000155 0.000000080 45 1 -0.000000257 -0.000000098 0.000000120 46 1 0.000000540 0.000000053 -0.000000297 47 1 0.000000541 -0.000000178 -0.000000605 48 1 0.000000637 0.000000074 -0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000885 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000546 RMS 0.000000116 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= -1.86D-11 DEPred=-2.68D-11 R= 6.96D-01 Trust test= 6.96D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.45886936D-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: 0.29066 0.70934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 -0.00000 0.00000 -0.00000 3.28204 R2 3.24922 0.00000 -0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 0.00000 1.84276 R7 2.55498 0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 0.00000 2.95486 R22 2.88266 0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 -0.00000 0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -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 0.000152 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.506295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972947 7.928201 6.664834 2 9 0 -2.016158 10.804517 2.820276 3 9 0 2.344728 9.414231 -0.075982 4 8 0 1.087824 8.427463 4.442848 5 7 0 1.127870 11.183915 5.098870 6 7 0 2.113243 10.903743 5.981223 7 7 0 2.743709 12.571477 4.596193 8 7 0 -0.486053 7.382801 6.488526 9 7 0 3.760038 4.253324 12.002157 10 6 0 3.054937 11.759016 5.639447 11 6 0 1.526708 12.177243 4.283541 12 6 0 -0.105707 10.428688 5.104398 13 6 0 -0.056824 9.192873 4.166629 14 6 0 -1.345886 8.330523 4.365782 15 6 0 -1.351021 7.105471 3.440793 16 6 0 -1.469452 7.876119 5.796970 17 6 0 -2.189798 7.236959 8.030571 18 6 0 -0.870083 7.019975 7.764925 19 6 0 2.981400 4.724912 11.288183 20 6 0 0.124258 6.439271 8.684713 21 6 0 -0.111589 6.383529 10.062087 22 6 0 0.818874 5.820925 10.917632 23 6 0 2.013441 5.307994 10.404202 24 6 0 2.264003 5.367339 9.031249 25 6 0 1.324894 5.929126 8.183007 26 6 0 0.055933 9.654895 2.717219 27 6 0 1.166442 9.314376 1.949498 28 6 0 1.262911 9.758381 0.642230 29 6 0 0.289381 10.541637 0.048763 30 6 0 -0.823597 10.889377 0.803623 31 6 0 -0.916902 10.443662 2.108422 32 1 0 3.998581 11.804281 6.164298 33 1 0 0.904298 12.576082 3.495515 34 1 0 0.953506 8.014715 5.316066 35 1 0 -2.208347 8.957933 4.130500 36 1 0 -2.739663 7.013058 8.931714 37 1 0 -1.023513 6.799280 10.475485 38 1 0 0.630530 5.783518 11.984230 39 1 0 3.191734 4.971191 8.635014 40 1 0 1.514470 5.971073 7.117718 41 1 0 1.950166 8.707149 2.381129 42 1 0 0.405457 10.868384 -0.977348 43 1 0 -1.620075 11.499992 0.395496 44 1 0 -0.926493 11.086837 4.818672 45 1 0 -0.258421 10.105042 6.133490 46 1 0 -0.459443 6.501162 3.614690 47 1 0 -2.233431 6.489524 3.626986 48 1 0 -1.363291 7.411825 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895842 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655786 4.232946 4.793052 0.000000 5 N 5.465219 3.901390 5.602823 2.833726 0.000000 6 N 5.932159 5.201287 6.241952 3.090315 1.352036 7 N 7.649800 5.378881 5.653018 4.465235 2.188366 8 N 2.552095 5.244561 7.431877 2.784458 4.357105 9 N 9.344776 12.672392 13.210584 9.039210 10.129993 10 C 7.215397 5.880033 6.218403 4.049769 2.082438 11 C 6.631124 4.071538 5.225785 3.778737 1.345561 12 C 4.111990 3.001380 5.819802 2.422203 1.446413 13 C 4.042796 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875740 2.436859 3.846913 15 C 3.701617 3.809250 5.599700 2.949532 5.052507 16 C 1.736779 4.211308 7.169750 2.945723 4.263208 17 C 1.719411 6.317024 9.540369 5.003185 5.931294 18 C 2.541085 6.331335 8.806094 4.104950 5.332735 19 C 8.190890 11.560391 12.310131 8.009565 9.135748 20 C 3.986164 7.617636 9.514760 4.782759 6.031347 21 C 4.702628 8.695766 10.862739 6.098532 7.015232 22 C 6.074934 9.921732 11.666175 6.984926 7.919288 23 C 6.761096 10.196341 11.260781 6.791582 7.966005 24 C 6.291548 9.298326 9.966219 5.639253 7.112451 25 C 4.977207 7.980661 9.022025 4.504074 6.096190 26 C 5.266806 2.371879 3.619181 2.355671 3.026420 27 C 6.425762 3.620458 2.345400 2.647563 3.662678 28 C 7.587081 4.073153 1.343353 4.030719 4.681028 29 C 7.825933 3.614677 2.347564 4.941177 5.159376 30 C 6.909563 2.344417 3.603893 4.791504 4.726958 31 C 5.596048 1.358424 4.058273 3.678795 3.697546 32 H 7.992292 6.954070 6.883942 4.778995 3.124255 33 H 6.832306 3.481874 4.982743 4.259362 2.135149 34 H 4.152553 4.778166 5.741805 0.975147 3.181416 35 H 2.840389 2.272333 6.215560 3.353163 4.125904 36 H 2.455738 7.228298 10.618627 6.066309 6.858902 37 H 4.426717 8.696522 11.380531 6.595561 7.263709 38 H 6.773529 10.779306 12.710990 8.004498 8.764691 39 H 7.115393 9.744794 9.815268 5.826363 7.440550 40 H 4.916540 7.368549 8.018353 3.656610 5.603474 41 H 6.572209 4.508162 2.587091 2.252231 3.767845 42 H 8.857835 4.504470 2.586076 5.983498 6.127142 43 H 7.341154 2.553453 4.504704 5.757970 5.456449 44 H 4.192048 2.293613 6.120142 3.357229 2.075655 45 H 3.519888 3.815271 6.768393 2.735857 2.038678 46 H 4.202086 4.644709 5.474524 2.605862 5.162416 47 H 3.441685 4.395128 6.574605 3.930899 5.958363 48 H 4.593701 3.481199 4.884393 3.352520 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405761 6.398019 0.000000 9 N 9.120946 11.183599 7.630403 0.000000 10 C 1.317228 1.358431 5.693049 9.864921 0.000000 11 C 2.201806 1.316914 5.647995 11.285092 2.085396 12 C 2.432743 3.601248 3.367180 10.032855 3.470694 13 C 3.305907 4.409363 2.975198 10.018138 4.293873 14 C 4.603986 5.896064 2.478615 10.050286 5.722240 15 C 5.734263 6.926686 3.180212 10.370854 6.775103 16 C 4.694269 6.421758 1.299494 8.886875 5.964210 17 C 6.013426 8.036885 2.302590 7.750879 7.326235 18 C 5.212052 7.342992 1.381418 6.859047 6.510142 19 C 8.191183 10.315416 6.490325 1.156906 9.021766 20 C 5.585376 7.821858 2.466975 5.385415 6.794278 21 C 6.483492 8.736099 3.729491 4.826090 7.647385 22 C 7.202677 9.446456 4.874349 3.504855 8.253493 23 C 7.133380 9.328690 5.087712 2.591600 8.087231 24 C 6.322749 8.473455 4.253273 3.507912 7.278972 25 C 5.496924 7.681088 2.874712 4.829508 6.591690 26 C 4.055351 4.388751 4.436092 11.362546 4.686232 27 C 4.435913 4.483467 5.202355 11.549759 4.812317 28 C 5.526279 5.073470 6.548391 12.868148 5.673277 29 C 6.217047 5.551855 7.214574 13.945321 6.355002 30 C 5.952544 5.471629 6.687910 13.800510 6.259751 31 C 4.938830 4.910873 5.360952 12.572989 5.474833 32 H 2.097375 2.149941 6.306073 9.547484 1.080732 33 H 3.230636 2.143583 6.153158 12.238730 3.144724 34 H 3.183380 4.948447 1.961201 8.168751 4.305854 35 H 5.087975 6.147961 3.317773 10.941569 6.150214 36 H 6.884295 8.930852 3.344343 7.699991 8.181718 37 H 6.847207 9.059597 4.065121 5.629829 8.038657 38 H 8.028152 10.253048 5.831572 3.483623 9.046579 39 H 6.587938 8.618420 4.893812 3.489406 7.420695 40 H 5.097193 7.171781 2.528032 5.643668 6.169166 41 H 4.220461 4.524296 4.955781 10.755295 4.599026 42 H 7.165159 6.279515 8.287542 14.949240 7.182962 43 H 6.744889 6.151142 7.440583 14.702870 7.030067 44 H 3.259608 3.965354 4.086843 10.966445 4.120349 45 H 2.507170 4.178441 2.754716 9.210421 3.736047 46 H 5.621558 6.933416 3.006148 9.654346 6.640447 47 H 6.627317 7.918424 3.469824 10.538773 7.732036 48 H 6.095217 6.952798 4.188051 11.338045 6.996792 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380490 1.552108 0.000000 14 C 4.801647 2.546742 1.563646 0.000000 15 C 5.891894 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975746 2.527325 1.506669 2.481832 17 C 7.229043 4.805524 4.827549 3.916472 4.667643 18 C 6.667988 4.391127 4.281426 3.673976 4.351634 19 C 10.330459 8.961166 8.939240 8.924432 9.274614 20 C 7.366241 5.365350 5.294166 4.938758 5.488075 21 C 8.345222 6.398595 6.530837 6.145093 6.774874 22 C 9.214932 7.475294 7.596902 7.342412 7.890603 23 C 9.213359 7.668130 7.634501 7.542101 7.939747 24 C 8.334214 6.830295 6.609499 6.601390 6.880603 25 C 7.367872 5.636534 5.356537 5.241277 5.570718 26 C 3.313425 2.514659 1.525440 2.537088 3.000440 27 C 3.711274 3.579587 2.535115 3.621904 3.666175 28 C 4.379455 4.715227 3.805638 4.765442 4.658597 29 C 4.705265 5.072306 4.346934 5.118571 5.099414 30 C 4.392307 4.384549 3.843940 4.416956 4.642283 31 C 3.702387 3.103890 2.557425 3.121707 3.620386 32 H 3.128339 4.456548 5.220771 6.623065 7.623288 33 H 1.080487 2.867039 3.580538 4.883182 5.917519 34 H 4.326813 2.644618 1.931328 2.507984 3.107123 35 H 4.933357 2.744575 2.164613 1.092171 2.154604 36 H 8.153296 5.766506 5.886871 4.952379 5.664545 37 H 8.588730 6.547026 6.816557 6.306910 7.048965 38 H 10.049053 8.333771 8.556345 8.272497 8.869296 39 H 8.581074 7.288528 6.952855 7.078238 7.222998 40 H 6.822701 5.152548 4.643046 4.617552 4.797673 41 H 3.979954 3.821845 2.729825 3.865831 3.819174 42 H 5.535998 6.119008 5.429691 6.169034 6.063391 43 H 5.047554 5.061103 4.689136 5.087620 5.353320 44 H 2.737434 1.090178 2.183709 2.824583 4.234389 45 H 3.301972 1.089541 2.177438 2.730621 4.176339 46 H 6.050625 4.215427 2.777057 2.167137 1.091028 47 H 6.849807 4.714548 3.512396 2.173207 1.092111 48 H 5.885034 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718351 3.028919 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753229 2.486497 3.719713 1.397670 26 C 3.869846 6.254713 5.768851 10.311378 6.779078 27 C 4.880528 7.249790 6.575021 10.562589 7.396992 28 C 6.130257 8.536179 7.923465 11.900644 8.774654 29 C 6.575740 8.987574 8.560701 12.938540 9.562233 30 C 5.867740 8.211909 7.964556 12.743808 9.100190 31 C 4.528021 6.853835 6.612099 11.496472 7.769605 32 H 6.742757 7.914508 7.011097 8.798086 7.081398 33 H 5.746393 7.658093 7.228182 11.255261 8.074446 34 H 2.474106 4.225376 3.211214 7.113462 3.810178 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596902 2.931260 37 H 4.821509 2.743973 2.723855 4.582882 2.157279 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182213 5.870260 4.631731 2.672863 3.401049 40 H 3.778539 4.019623 2.684244 4.593211 2.146479 41 H 4.904320 7.156602 6.307584 9.811079 6.943513 42 H 7.639393 10.053119 9.636628 13.957829 10.632570 43 H 6.506232 8.763127 8.656877 13.628130 9.867356 44 H 3.400086 5.170473 5.022246 9.879286 6.135977 45 H 2.558894 3.943987 3.543070 8.124844 4.482528 46 H 2.770012 4.799535 4.202647 8.595170 5.103888 47 H 2.686101 4.466780 4.388921 9.434100 5.580486 48 H 3.436651 5.700041 5.408253 10.257268 6.537450 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042200 9.084502 9.045280 7.945168 6.735463 27 C 8.719938 9.630806 9.394175 8.181377 7.095186 28 C 10.100127 11.012929 10.754782 9.521505 8.457562 29 C 10.849760 11.861610 11.730239 10.552608 9.408160 30 C 10.321278 11.431540 11.461751 10.378825 9.147427 31 C 8.966270 10.098752 10.187343 9.154930 7.893495 32 H 7.840332 8.276791 8.007454 7.256886 6.763227 33 H 9.082929 10.036297 10.088868 9.190164 8.144416 34 H 5.130293 6.017340 5.859943 4.746429 3.564683 35 H 6.797622 8.066600 8.396718 7.543978 6.170921 36 H 2.929303 4.245967 5.259986 5.268298 4.272714 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285358 9.081959 8.713665 7.448283 6.462984 42 H 11.926876 12.928198 12.768838 11.570986 10.447667 43 H 11.040683 12.203099 12.317365 11.281477 10.017621 44 H 7.090738 8.244601 8.557826 7.787023 6.556636 45 H 5.413417 6.511700 6.812636 6.099627 4.913825 46 H 6.457845 7.445117 7.323679 6.167805 4.937672 47 H 6.776722 7.932030 8.084713 7.119850 5.808015 48 H 7.837834 8.941697 8.944275 7.835633 6.553117 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660980 5.655544 6.493291 7.263071 7.268238 33 H 3.139873 3.619062 4.026074 4.049343 3.616196 34 H 3.201537 3.615002 4.998084 5.879700 5.637723 35 H 2.758637 4.033983 4.985817 5.040569 4.088536 36 H 7.308529 8.324965 9.605879 10.026603 9.206683 37 H 8.337292 9.155002 10.520310 11.155512 10.503037 38 H 10.059583 10.651291 12.034965 12.853460 12.377005 39 H 8.172554 8.225642 9.514312 10.638479 10.605588 40 H 5.921339 6.165167 7.505925 8.506527 8.338109 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726119 3.969150 4.899076 4.952537 4.021219 45 H 3.460110 4.490120 5.708639 6.124916 5.416834 46 H 3.319202 3.651101 4.734078 5.440774 5.224093 47 H 4.011039 4.727884 5.640798 5.965558 5.414584 48 H 2.674016 3.196306 3.933210 4.245557 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516393 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934855 4.911507 0.000000 35 H 2.822060 7.124884 4.814848 3.506072 0.000000 36 H 7.851675 8.718849 8.589408 5.264572 5.207349 37 H 9.126918 8.298060 9.263254 5.657340 6.806060 38 H 11.029192 9.025794 10.875300 7.038960 8.934047 39 H 9.456492 7.310715 9.459449 5.028729 8.083664 40 H 7.142034 6.411406 7.557698 2.781564 5.630644 41 H 3.363022 5.300999 4.159847 3.175949 4.518453 42 H 3.383933 8.049196 4.813686 6.931872 6.047471 43 H 2.131760 8.058596 4.140114 6.556103 4.556137 44 H 2.785538 5.155753 2.705622 3.635895 2.578558 45 H 4.092607 4.583713 3.796955 2.550768 3.021595 46 H 4.245165 7.382245 6.227250 2.679915 3.059485 47 H 4.435594 8.574530 6.849001 3.916090 2.519364 48 H 3.077752 7.890652 5.746824 3.777899 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318211 0.000000 38 H 4.710395 2.458443 0.000000 39 H 6.280025 4.949500 4.293819 0.000000 40 H 4.740670 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831836 10.124653 7.389855 5.487368 42 H 11.088049 12.237931 13.925122 11.616270 9.525946 43 H 9.708401 11.138167 13.116480 11.561506 9.251085 44 H 6.066331 7.098739 9.049571 8.302131 6.116776 45 H 4.852523 5.510567 7.327821 6.672152 4.604513 46 H 5.807941 6.890396 8.470670 6.393399 4.055678 47 H 5.354483 6.961450 8.862518 7.537777 5.147888 48 H 6.693421 8.112302 9.930214 8.103189 5.716264 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951106 4.496247 0.000000 45 H 4.572982 7.182440 6.060079 1.771719 0.000000 46 H 3.492029 6.395897 6.057936 4.764045 4.401444 47 H 4.896172 6.880265 5.993623 4.925798 4.822364 48 H 3.557670 5.141864 4.557520 4.424709 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208300600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000009 0.000009 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3066 1684. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2599 483. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 -0.000000105 -0.000000636 -0.000000553 2 9 0.000000017 -0.000000058 -0.000000136 3 9 0.000000715 0.000000831 0.000000383 4 8 0.000000172 0.000000197 0.000000119 5 7 -0.000000460 0.000000382 0.000000755 6 7 -0.000000360 -0.000000075 0.000000052 7 7 -0.000000301 0.000000508 0.000000822 8 7 -0.000000020 -0.000000205 -0.000000273 9 7 -0.000000437 -0.000000104 0.000000035 10 6 -0.000000627 0.000000554 0.000000980 11 6 -0.000000411 -0.000000177 0.000000300 12 6 -0.000000128 0.000000163 0.000000217 13 6 0.000000160 0.000000111 0.000000039 14 6 0.000000212 -0.000000100 -0.000000267 15 6 0.000000492 -0.000000067 -0.000000413 16 6 0.000000035 -0.000000259 -0.000000305 17 6 -0.000000214 -0.000000627 -0.000000534 18 6 -0.000000168 -0.000000395 -0.000000286 19 6 -0.000000159 -0.000000314 0.000000185 20 6 -0.000000195 -0.000000350 -0.000000258 21 6 -0.000000398 -0.000000556 -0.000000247 22 6 -0.000000535 -0.000000447 -0.000000172 23 6 -0.000000340 -0.000000209 -0.000000115 24 6 -0.000000077 -0.000000038 -0.000000113 25 6 0.000000005 -0.000000124 -0.000000126 26 6 0.000000309 0.000000209 0.000000068 27 6 0.000000395 0.000000461 0.000000227 28 6 0.000000536 0.000000619 0.000000283 29 6 0.000000542 0.000000517 0.000000176 30 6 0.000000359 0.000000312 0.000000050 31 6 0.000000300 0.000000144 -0.000000003 32 1 -0.000000558 0.000000463 0.000000895 33 1 -0.000000295 0.000000313 0.000000426 34 1 0.000000101 0.000000143 -0.000000026 35 1 0.000000125 -0.000000251 -0.000000328 36 1 -0.000000306 -0.000000792 -0.000000625 37 1 -0.000000520 -0.000000715 -0.000000367 38 1 -0.000000596 -0.000000622 -0.000000212 39 1 0.000000060 0.000000105 0.000000084 40 1 0.000000128 0.000000012 -0.000000062 41 1 0.000000426 0.000000542 0.000000265 42 1 0.000000637 0.000000651 0.000000245 43 1 0.000000328 0.000000233 0.000000001 44 1 -0.000000275 -0.000000147 0.000000080 45 1 -0.000000347 -0.000000144 0.000000028 46 1 0.000000577 0.000000074 -0.000000323 47 1 0.000000573 -0.000000181 -0.000000589 48 1 0.000000626 0.000000047 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000980 RMS 0.000000378 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 0.000000062 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= -2.82D-11 DEPred=-7.51D-11 R= 3.76D-01 Trust test= 3.76D-01 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-7.94930540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76489 0.23511 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 -0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 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0.00000 0.00000 -0.00042 D98 -3.13546 -0.00000 0.00000 -0.00000 0.00000 -3.13546 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00360 -0.00000 0.00000 -0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 0.00000 -0.00000 0.00000 0.00000 3.13660 D105 -0.01440 -0.00000 -0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 0.00000 -0.00000 0.00000 -0.00000 3.12376 D107 -3.13786 -0.00000 -0.00000 -0.00000 -0.00000 -3.13786 D108 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 -0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 -0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.179501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972951 7.928196 6.664833 2 9 0 -2.016158 10.804520 2.820276 3 9 0 2.344725 9.414229 -0.075983 4 8 0 1.087822 8.427462 4.442848 5 7 0 1.127873 11.183912 5.098871 6 7 0 2.113243 10.903736 5.981226 7 7 0 2.743718 12.571467 4.596196 8 7 0 -0.486055 7.382803 6.488526 9 7 0 3.760044 4.253335 12.002157 10 6 0 3.054939 11.759009 5.639454 11 6 0 1.526718 12.177233 4.283537 12 6 0 -0.105707 10.428689 5.104398 13 6 0 -0.056826 9.192873 4.166629 14 6 0 -1.345889 8.330525 4.365782 15 6 0 -1.351026 7.105474 3.440793 16 6 0 -1.469454 7.876119 5.796970 17 6 0 -2.189801 7.236953 8.030569 18 6 0 -0.870085 7.019974 7.764924 19 6 0 2.981404 4.724920 11.288183 20 6 0 0.124258 6.439272 8.684712 21 6 0 -0.111594 6.383521 10.062085 22 6 0 0.818872 5.820920 10.917631 23 6 0 2.013443 5.308000 10.404202 24 6 0 2.264009 5.367353 9.031250 25 6 0 1.324898 5.929137 8.183008 26 6 0 0.055931 9.654895 2.717219 27 6 0 1.166440 9.314375 1.949498 28 6 0 1.262909 9.758379 0.642230 29 6 0 0.289380 10.541637 0.048763 30 6 0 -0.823597 10.889379 0.803623 31 6 0 -0.916902 10.443664 2.108422 32 1 0 3.998581 11.804273 6.164309 33 1 0 0.904313 12.576070 3.495507 34 1 0 0.953504 8.014715 5.316066 35 1 0 -2.208349 8.957936 4.130502 36 1 0 -2.739666 7.013049 8.931711 37 1 0 -1.023522 6.799263 10.475483 38 1 0 0.630525 5.783506 11.984228 39 1 0 3.191744 4.971214 8.635016 40 1 0 1.514477 5.971091 7.117719 41 1 0 1.950163 8.707147 2.381129 42 1 0 0.405457 10.868383 -0.977349 43 1 0 -1.620075 11.499994 0.395496 44 1 0 -0.926490 11.086841 4.818671 45 1 0 -0.258423 10.105044 6.133490 46 1 0 -0.459448 6.501164 3.614688 47 1 0 -2.233436 6.489527 3.626987 48 1 0 -1.363298 7.411829 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895846 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655787 4.232946 4.793052 0.000000 5 N 5.465224 3.901393 5.602823 2.833723 0.000000 6 N 5.932161 5.201289 6.241954 3.090312 1.352036 7 N 7.649806 5.378886 5.653017 4.465230 2.188366 8 N 2.552095 5.244561 7.431876 2.784457 4.357101 9 N 9.344776 12.672390 13.210580 9.039207 10.129983 10 C 7.215399 5.880037 6.218409 4.049768 2.082438 11 C 6.631132 4.071541 5.225777 3.778729 1.345561 12 C 4.111996 3.001381 5.819802 2.422203 1.446413 13 C 4.042798 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993075 5.875740 2.436859 3.846912 15 C 3.701614 3.809249 5.599700 2.949532 5.052506 16 C 1.736779 4.211309 7.169750 2.945723 4.263207 17 C 1.719411 6.317028 9.540369 5.003186 5.931298 18 C 2.541085 6.331336 8.806094 4.104950 5.332734 19 C 8.190890 11.560390 12.310127 8.009562 9.135739 20 C 3.986165 7.617637 9.514759 4.782758 6.031344 21 C 4.702628 8.695769 10.862740 6.098535 7.015235 22 C 6.074934 9.921735 11.666175 6.984928 7.919288 23 C 6.761097 10.196340 11.260779 6.791581 7.965997 24 C 6.291549 9.298323 9.966213 5.639248 7.112437 25 C 4.977208 7.980658 9.022020 4.504069 6.096177 26 C 5.266809 2.371879 3.619181 2.355671 3.026420 27 C 6.425763 3.620458 2.345400 2.647563 3.662678 28 C 7.587083 4.073153 1.343353 4.030718 4.681029 29 C 7.825935 3.614677 2.347564 4.941176 5.159378 30 C 6.909566 2.344417 3.603893 4.791504 4.726959 31 C 5.596052 1.358424 4.058273 3.678794 3.697548 32 H 7.992293 6.954074 6.883952 4.778995 3.124255 33 H 6.832316 3.481879 4.982727 4.259352 2.135149 34 H 4.152554 4.778166 5.741805 0.975147 3.181412 35 H 2.840390 2.272334 6.215561 3.353163 4.125904 36 H 2.455738 7.228302 10.618627 6.066310 6.858907 37 H 4.426717 8.696529 11.380535 6.595566 7.263718 38 H 6.773529 10.779310 12.710991 8.004501 8.764694 39 H 7.115393 9.744789 9.815259 5.826355 7.440531 40 H 4.916541 7.368544 8.018345 3.656601 5.603455 41 H 6.572209 4.508162 2.587091 2.252230 3.767844 42 H 8.857837 4.504470 2.586076 5.983498 6.127144 43 H 7.341158 2.553453 4.504704 5.757969 5.456452 44 H 4.192058 2.293614 6.120140 3.357229 2.075655 45 H 3.519894 3.815270 6.768394 2.735859 2.038678 46 H 4.202083 4.644708 5.474521 2.605862 5.162414 47 H 3.441679 4.395128 6.574604 3.930899 5.958363 48 H 4.593698 3.481197 4.884393 3.352521 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405755 6.398014 0.000000 9 N 9.120932 11.183581 7.630403 0.000000 10 C 1.317228 1.358431 5.693043 9.864902 0.000000 11 C 2.201806 1.316914 5.647990 11.285078 2.085396 12 C 2.432743 3.601248 3.367180 10.032851 3.470694 13 C 3.305906 4.409361 2.975198 10.018135 4.293873 14 C 4.603984 5.896063 2.478615 10.050286 5.722239 15 C 5.734261 6.926684 3.180214 10.370857 6.775103 16 C 4.694266 6.421757 1.299494 8.886875 5.964207 17 C 6.013427 8.036888 2.302590 7.750880 7.326235 18 C 5.212048 7.342989 1.381418 6.859047 6.510138 19 C 8.191170 10.315400 6.490325 1.156906 9.021749 20 C 5.585369 7.821851 2.466975 5.385415 6.794269 21 C 6.483491 8.736099 3.729492 4.826090 7.647383 22 C 7.202674 9.446452 4.874349 3.504855 8.253487 23 C 7.133368 9.328676 5.087712 2.591600 8.087216 24 C 6.322730 8.473433 4.253273 3.507912 7.278950 25 C 5.496906 7.681069 2.874711 4.829508 6.591670 26 C 4.055352 4.388752 4.436092 11.362543 4.686235 27 C 4.435914 4.483465 5.202354 11.549756 4.812321 28 C 5.526282 5.073470 6.548391 12.868144 5.673282 29 C 6.217050 5.551858 7.214574 13.945317 6.355008 30 C 5.952547 5.471633 6.687910 13.800508 6.259757 31 C 4.938832 4.910876 5.360953 12.572986 5.474837 32 H 2.097375 2.149941 6.306066 9.547462 1.080732 33 H 3.230636 2.143583 6.153155 12.238718 3.144724 34 H 3.183375 4.948440 1.961200 8.168749 4.305850 35 H 5.087973 6.147962 3.317773 10.941569 6.150214 36 H 6.884296 8.930856 3.344343 7.699993 8.181719 37 H 6.847214 9.059605 4.065122 5.629829 8.038663 38 H 8.028153 10.253049 5.831572 3.483623 9.046578 39 H 6.587912 8.618390 4.893811 3.489406 7.420665 40 H 5.097169 7.171755 2.528031 5.643668 6.169140 41 H 4.220462 4.524292 4.955780 10.755292 4.599029 42 H 7.165162 6.279519 8.287542 14.949237 7.182969 43 H 6.744892 6.151148 7.440583 14.702868 7.030074 44 H 3.259607 3.965354 4.086844 10.966443 4.120348 45 H 2.507169 4.178440 2.754717 9.210419 3.736046 46 H 5.621555 6.933412 3.006150 9.654350 6.640446 47 H 6.627315 7.918422 3.469825 10.538777 7.732035 48 H 6.095216 6.952797 4.188053 11.338049 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380485 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891890 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975748 2.527325 1.506669 2.481832 17 C 7.229048 4.805529 4.827551 3.916472 4.667641 18 C 6.667987 4.391129 4.281427 3.673976 4.351634 19 C 10.330447 8.961162 8.939238 8.924432 9.274617 20 C 7.366236 5.365351 5.294166 4.938758 5.488076 21 C 8.345225 6.398600 6.530840 6.145094 6.774874 22 C 9.214931 7.475297 7.596904 7.342413 7.890604 23 C 9.213349 7.668127 7.634499 7.542101 7.939750 24 C 8.334196 6.830288 6.609494 6.601389 6.880606 25 C 7.367856 5.636527 5.356532 5.241276 5.570721 26 C 3.313421 2.514658 1.525440 2.537088 3.000439 27 C 3.711266 3.579587 2.535115 3.621904 3.666175 28 C 4.379448 4.715227 3.805638 4.765442 4.658596 29 C 4.705262 5.072306 4.346934 5.118572 5.099413 30 C 4.392306 4.384549 3.843940 4.416956 4.642282 31 C 3.702387 3.103890 2.557425 3.121708 3.620385 32 H 3.128339 4.456548 5.220772 6.623064 7.623289 33 H 1.080487 2.867039 3.580533 4.883179 5.917514 34 H 4.326805 2.644617 1.931328 2.507984 3.107125 35 H 4.933357 2.744575 2.164613 1.092171 2.154604 36 H 8.153303 5.766512 5.886873 4.952379 5.664542 37 H 8.588741 6.547036 6.816562 6.306911 7.048964 38 H 10.049056 8.333776 8.556348 8.272498 8.869296 39 H 8.581048 7.288517 6.952848 7.078237 7.223003 40 H 6.822678 5.152537 4.643039 4.617551 4.797678 41 H 3.979944 3.821845 2.729824 3.865831 3.819174 42 H 5.535995 6.119008 5.429691 6.169034 6.063390 43 H 5.047556 5.061103 4.689136 5.087621 5.353319 44 H 2.737436 1.090178 2.183709 2.824584 4.234390 45 H 3.301972 1.089541 2.177438 2.730620 4.176340 46 H 6.050618 4.215427 2.777057 2.167137 1.091028 47 H 6.849804 4.714549 3.512396 2.173208 1.092111 48 H 5.885030 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718351 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540146 4.932868 3.762616 2.453798 2.418188 25 C 4.158403 3.753229 2.486497 3.719713 1.397670 26 C 3.869846 6.254714 5.768852 10.311376 6.779077 27 C 4.880528 7.249791 6.575021 10.562586 7.396991 28 C 6.130257 8.536179 7.923465 11.900641 8.774653 29 C 6.575741 8.987575 8.560702 12.938537 9.562233 30 C 5.867741 8.211911 7.964557 12.743806 9.100190 31 C 4.528022 6.853838 6.612100 11.496470 7.769605 32 H 6.742754 7.914506 7.011091 8.798066 7.081388 33 H 5.746393 7.658100 7.228182 11.255250 8.074443 34 H 2.474106 4.225377 3.211214 7.113460 3.810178 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596904 2.931260 37 H 4.821510 2.743973 2.723855 4.582882 2.157279 38 H 6.860838 5.069335 4.645773 2.670527 3.401931 39 H 6.182212 5.870261 4.631731 2.672864 3.401049 40 H 3.778538 4.019624 2.684244 4.593211 2.146479 41 H 4.904320 7.156602 6.307583 9.811076 6.943512 42 H 7.639393 10.053121 9.636628 13.957826 10.632569 43 H 6.506234 8.763130 8.656878 13.628128 9.867356 44 H 3.400090 5.170482 5.022250 9.879284 6.135980 45 H 2.558895 3.943992 3.543073 8.124843 4.482529 46 H 2.770013 4.799533 4.202647 8.595175 5.103890 47 H 2.686100 4.466776 4.388920 9.434104 5.580487 48 H 3.436651 5.700039 5.408253 10.257272 6.537452 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042202 9.084503 9.045279 7.945163 6.735459 27 C 8.719940 9.630807 9.394173 8.181372 7.095181 28 C 10.100129 11.012929 10.754779 9.521500 8.457557 29 C 10.849762 11.861611 11.730237 10.552603 9.408156 30 C 10.321280 11.431541 11.461750 10.378821 9.147423 31 C 8.966272 10.098754 10.187342 9.154926 7.893492 32 H 7.840328 8.276783 8.007436 7.256860 6.763205 33 H 9.082933 10.036298 10.088859 9.190148 8.144402 34 H 5.130295 6.017341 5.859941 4.746424 3.564678 35 H 6.797622 8.066601 8.396718 7.543977 6.170920 36 H 2.929303 4.245968 5.259988 5.268300 4.272716 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285359 9.081960 8.713662 7.448277 6.462979 42 H 11.926879 12.928199 12.768836 11.570981 10.447663 43 H 11.040686 12.203100 12.317363 11.281473 10.017617 44 H 7.090745 8.244606 8.557825 7.787017 6.556632 45 H 5.413423 6.511704 6.812635 6.099622 4.913820 46 H 6.457846 7.445119 7.323682 6.167810 4.937676 47 H 6.776720 7.932030 8.084716 7.119855 5.808020 48 H 7.837835 8.941698 8.944278 7.835636 6.553120 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660984 5.655550 6.493299 7.263079 7.268245 33 H 3.139864 3.619048 4.026061 4.049334 3.616192 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758638 4.033984 4.985818 5.040570 4.088537 36 H 7.308531 8.324966 9.605880 10.026605 9.206686 37 H 8.337297 9.155007 10.520314 11.155517 10.503043 38 H 10.059586 10.651293 12.034967 12.853463 12.377008 39 H 8.172547 8.225634 9.514304 10.638471 10.605581 40 H 5.921332 6.165159 7.505917 8.506521 8.338103 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899075 4.952535 4.021217 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319200 3.651099 4.734076 5.440771 5.224091 47 H 4.011039 4.727884 5.640797 5.965558 5.414584 48 H 2.674016 3.196307 3.933210 4.245556 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516399 0.000000 33 H 3.128576 4.158445 0.000000 34 H 4.437025 4.934851 4.911498 0.000000 35 H 2.822061 7.124884 4.814850 3.506072 0.000000 36 H 7.851678 8.718848 8.589418 5.264573 5.207349 37 H 9.126924 8.298064 9.263267 5.657344 6.806061 38 H 11.029195 9.025790 10.875305 7.038962 8.934048 39 H 9.456485 7.310682 9.459426 5.028722 8.083662 40 H 7.142028 6.411378 7.557676 2.781554 5.630643 41 H 3.363022 5.301005 4.159832 3.175948 4.518453 42 H 3.383933 8.049205 4.813678 6.931872 6.047473 43 H 2.131760 8.058603 4.140114 6.556103 4.556138 44 H 2.785537 5.155752 2.705625 3.635895 2.578560 45 H 4.092607 4.583712 3.796957 2.550769 3.021593 46 H 4.245163 7.382245 6.227241 2.679917 3.059485 47 H 4.435594 8.574529 6.848997 3.916091 2.519365 48 H 3.077751 7.890655 5.746817 3.777902 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318208 0.000000 38 H 4.710395 2.458443 0.000000 39 H 6.280027 4.949500 4.293819 0.000000 40 H 4.740672 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831840 10.124654 7.389846 5.487359 42 H 11.088050 12.237936 13.925124 11.616263 9.525939 43 H 9.708404 11.138173 13.116483 11.561499 9.251079 44 H 6.066340 7.098751 9.049578 8.302122 6.116767 45 H 4.852529 5.510578 7.327827 6.672143 4.604503 46 H 5.807939 6.890396 8.470671 6.393406 4.055685 47 H 5.354478 6.961446 8.862517 7.537785 5.147896 48 H 6.693419 8.112302 9.930215 8.103194 5.716269 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951104 4.496246 0.000000 45 H 4.572983 7.182440 6.060078 1.771719 0.000000 46 H 3.492027 6.395895 6.057934 4.764046 4.401445 47 H 4.896171 6.880264 5.993623 4.925800 4.822363 48 H 3.557671 5.141863 4.557519 4.424709 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210177305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000001 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3431 2048. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000057 -0.000000577 -0.000000547 2 9 0.000000077 -0.000000068 -0.000000130 3 9 0.000000721 0.000000840 0.000000387 4 8 0.000000149 0.000000191 0.000000137 5 7 -0.000000055 -0.000000206 0.000000039 6 7 -0.000000703 0.000000681 0.000000887 7 7 -0.000000377 0.000000400 0.000000686 8 7 0.000000036 -0.000000188 -0.000000306 9 7 -0.000000352 -0.000000189 0.000000127 10 6 -0.000000322 0.000000064 0.000000506 11 6 -0.000000623 0.000000634 0.000000918 12 6 -0.000000153 -0.000000119 0.000000023 13 6 0.000000029 0.000000064 -0.000000006 14 6 0.000000206 -0.000000136 -0.000000272 15 6 0.000000513 -0.000000053 -0.000000379 16 6 0.000000006 -0.000000335 -0.000000377 17 6 -0.000000244 -0.000000580 -0.000000503 18 6 -0.000000168 -0.000000419 -0.000000320 19 6 -0.000000513 -0.000000080 -0.000000145 20 6 -0.000000170 -0.000000348 -0.000000221 21 6 -0.000000358 -0.000000509 -0.000000227 22 6 -0.000000284 -0.000000518 -0.000000236 23 6 -0.000000276 -0.000000266 -0.000000031 24 6 -0.000000108 -0.000000118 0.000000125 25 6 0.000000010 -0.000000177 -0.000000095 26 6 0.000000234 0.000000223 0.000000063 27 6 0.000000417 0.000000475 0.000000206 28 6 0.000000538 0.000000611 0.000000282 29 6 0.000000538 0.000000535 0.000000185 30 6 0.000000360 0.000000295 0.000000059 31 6 0.000000231 0.000000125 0.000000004 32 1 -0.000000564 0.000000453 0.000000867 33 1 -0.000000271 0.000000295 0.000000515 34 1 0.000000111 0.000000101 0.000000035 35 1 0.000000144 -0.000000242 -0.000000337 36 1 -0.000000302 -0.000000776 -0.000000608 37 1 -0.000000514 -0.000000661 -0.000000379 38 1 -0.000000590 -0.000000578 -0.000000262 39 1 -0.000000014 0.000000084 0.000000077 40 1 0.000000102 -0.000000010 -0.000000098 41 1 0.000000443 0.000000541 0.000000260 42 1 0.000000637 0.000000649 0.000000245 43 1 0.000000338 0.000000218 -0.000000003 44 1 -0.000000260 -0.000000114 0.000000067 45 1 -0.000000323 -0.000000152 0.000000066 46 1 0.000000563 0.000000069 -0.000000326 47 1 0.000000568 -0.000000188 -0.000000592 48 1 0.000000628 0.000000060 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000918 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000065 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= 1.86D-11 DEPred=-1.18D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.06326823D-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= 2.32132168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 -0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 -0.00000 0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 -0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 -0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 -0.00000 0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 -0.00000 0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 -0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 -0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 -0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A57 2.09373 -0.00000 0.00000 -0.00000 -0.00000 2.09373 A58 2.09652 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.12373 A78 2.07881 0.00000 0.00000 -0.00000 -0.00000 2.07881 A79 2.12401 -0.00000 0.00000 -0.00000 -0.00000 2.12401 A80 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A81 2.07909 0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 -0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.15110 -0.00000 0.00000 -0.00000 -0.00000 2.15110 A84 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 A85 3.14369 0.00000 0.00000 0.00000 0.00000 3.14369 D1 -0.00060 0.00000 0.00000 -0.00000 -0.00000 -0.00060 D2 3.11414 0.00000 0.00000 0.00000 0.00000 3.11414 D3 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D4 -3.11223 -0.00000 0.00000 0.00000 0.00000 -3.11222 D5 1.22001 -0.00000 0.00000 0.00000 0.00000 1.22001 D6 -0.89178 0.00000 0.00000 0.00000 0.00000 -0.89178 D7 -2.98790 -0.00000 0.00000 0.00000 0.00000 -2.98790 D8 0.00234 -0.00000 0.00000 -0.00001 -0.00001 0.00233 D9 3.11247 -0.00000 0.00000 -0.00000 -0.00000 3.11247 D10 -0.00368 0.00000 0.00000 0.00001 0.00001 -0.00367 D11 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0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.537411D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972938 7.928218 6.664838 2 9 0 -2.016159 10.804508 2.820274 3 9 0 2.344736 9.414244 -0.075980 4 8 0 1.087830 8.427465 4.442849 5 7 0 1.127862 11.183923 5.098867 6 7 0 2.113243 10.903753 5.981210 7 7 0 2.743683 12.571507 4.596192 8 7 0 -0.486049 7.382794 6.488524 9 7 0 3.760023 4.253295 12.002158 10 6 0 3.054927 11.759037 5.639435 11 6 0 1.526683 12.177265 4.283546 12 6 0 -0.105709 10.428686 5.104398 13 6 0 -0.056820 9.192871 4.166628 14 6 0 -1.345880 8.330516 4.365779 15 6 0 -1.351005 7.105462 3.440795 16 6 0 -1.469446 7.876117 5.796969 17 6 0 -2.189791 7.236976 8.030576 18 6 0 -0.870079 7.019979 7.764926 19 6 0 2.981389 4.724889 11.288183 20 6 0 0.124260 6.439269 8.684714 21 6 0 -0.111575 6.383556 10.062091 22 6 0 0.818885 5.820945 10.917636 23 6 0 2.013434 5.307979 10.404203 24 6 0 2.263984 5.367296 9.031246 25 6 0 1.324879 5.929089 8.183005 26 6 0 0.055936 9.654895 2.717218 27 6 0 1.166448 9.314381 1.949499 28 6 0 1.262917 9.758387 0.642232 29 6 0 0.289383 10.541640 0.048764 30 6 0 -0.823597 10.889374 0.803622 31 6 0 -0.916901 10.443658 2.108421 32 1 0 3.998574 11.804305 6.164279 33 1 0 0.904263 12.576105 3.495529 34 1 0 0.953511 8.014714 5.316065 35 1 0 -2.208342 8.957921 4.130493 36 1 0 -2.739654 7.013083 8.931722 37 1 0 -1.023486 6.799335 10.475491 38 1 0 0.630551 5.783559 11.984236 39 1 0 3.191702 4.971120 8.635009 40 1 0 1.514444 5.971016 7.117712 41 1 0 1.950174 8.707158 2.381131 42 1 0 0.405460 10.868387 -0.977348 43 1 0 -1.620078 11.499985 0.395494 44 1 0 -0.926500 11.086829 4.818676 45 1 0 -0.258416 10.105038 6.133490 46 1 0 -0.459427 6.501155 3.614698 47 1 0 -2.233415 6.489513 3.626984 48 1 0 -1.363271 7.411814 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895829 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655783 4.232946 4.793053 0.000000 5 N 5.465203 3.901386 5.602819 2.833729 0.000000 6 N 5.932149 5.201282 6.241937 3.090312 1.352036 7 N 7.649783 5.378872 5.653022 4.465248 2.188366 8 N 2.552095 5.244561 7.431880 2.784461 4.357114 9 N 9.344774 12.672398 13.210595 9.039218 10.130020 10 C 7.215385 5.880026 6.218391 4.049773 2.082438 11 C 6.631104 4.071530 5.225798 3.778752 1.345561 12 C 4.111972 3.001381 5.819801 2.422203 1.446413 13 C 4.042789 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875741 2.436858 3.846914 15 C 3.701628 3.809254 5.599704 2.949529 5.052507 16 C 1.736778 4.211304 7.169752 2.945723 4.263207 17 C 1.719411 6.317015 9.540371 5.003184 5.931284 18 C 2.541084 6.331331 8.806097 4.104951 5.332736 19 C 8.190888 11.560396 12.310141 8.009572 9.135771 20 C 3.986164 7.617635 9.514765 4.782762 6.031356 21 C 4.702628 8.695756 10.862735 6.098526 7.015221 22 C 6.074933 9.921726 11.666174 6.984923 7.919285 23 C 6.761095 10.196344 11.260790 6.791589 7.966024 24 C 6.291547 9.298337 9.966237 5.639270 7.112491 25 C 4.977205 7.980672 9.022041 4.504092 6.096228 26 C 5.266801 2.371879 3.619181 2.355671 3.026417 27 C 6.425759 3.620458 2.345400 2.647564 3.662675 28 C 7.587079 4.073153 1.343353 4.030719 4.681024 29 C 7.825928 3.614677 2.347564 4.941177 5.159371 30 C 6.909556 2.344417 3.603893 4.791505 4.726952 31 C 5.596040 1.358424 4.058273 3.678795 3.697542 32 H 7.992284 6.954063 6.883924 4.778997 3.124255 33 H 6.832280 3.481866 4.982770 4.259381 2.135149 34 H 4.152550 4.778166 5.741806 0.975147 3.181424 35 H 2.840387 2.272332 6.215558 3.353162 4.125904 36 H 2.455739 7.228288 10.618629 6.066307 6.858889 37 H 4.426717 8.696503 11.380519 6.595547 7.263677 38 H 6.773529 10.779295 12.710984 8.004491 8.764677 39 H 7.115391 9.744813 9.815295 5.826389 7.440608 40 H 4.916537 7.368567 8.018379 3.656643 5.603533 41 H 6.572208 4.508162 2.587091 2.252232 3.767844 42 H 8.857831 4.504470 2.586076 5.983499 6.127137 43 H 7.341146 2.553453 4.504704 5.757970 5.456444 44 H 4.192022 2.293615 6.120146 3.357229 2.075654 45 H 3.519872 3.815275 6.768391 2.735854 2.038678 46 H 4.202095 4.644715 5.474534 2.605860 5.162418 47 H 3.441703 4.395129 6.574607 3.930898 5.958364 48 H 4.593711 3.481205 4.884392 3.352513 5.268174 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405774 6.398033 0.000000 9 N 9.120980 11.183645 7.630403 0.000000 10 C 1.317228 1.358431 5.693063 9.864967 0.000000 11 C 2.201806 1.316914 5.648006 11.285126 2.085396 12 C 2.432743 3.601248 3.367183 10.032867 3.470694 13 C 3.305904 4.409367 2.975201 10.018145 4.293872 14 C 4.603987 5.896067 2.478615 10.050286 5.722242 15 C 5.734260 6.926692 3.180207 10.370844 6.775103 16 C 4.694271 6.421760 1.299494 8.886875 5.964213 17 C 6.013423 8.036876 2.302591 7.750877 7.326231 18 C 5.212059 7.342997 1.381418 6.859046 6.510150 19 C 8.191215 10.315457 6.490325 1.156906 9.021808 20 C 5.585392 7.821875 2.466975 5.385414 6.794297 21 C 6.483486 8.736091 3.729489 4.826090 7.647380 22 C 7.202680 9.446459 4.874347 3.504855 8.253498 23 C 7.133408 9.328724 5.087712 2.591600 8.087266 24 C 6.322800 8.473516 4.253275 3.507912 7.279034 25 C 5.496971 7.681142 2.874714 4.829508 6.591745 26 C 4.055343 4.388753 4.436095 11.362554 4.686225 27 C 4.435901 4.483472 5.202358 11.549770 4.812309 28 C 5.526266 5.073472 6.548394 12.868158 5.673265 29 C 6.217034 5.551851 7.214576 13.945330 6.354989 30 C 5.952534 5.471622 6.687911 13.800519 6.259740 31 C 4.938822 4.910868 5.360954 12.572996 5.474824 32 H 2.097375 2.149941 6.306088 9.547539 1.080732 33 H 3.230636 2.143583 6.153167 12.238761 3.144724 34 H 3.183385 4.948463 1.961203 8.168759 4.305865 35 H 5.087977 6.147961 3.317774 10.941571 6.150215 36 H 6.884289 8.930838 3.344343 7.699987 8.181711 37 H 6.847180 9.059563 4.065116 5.629830 8.038628 38 H 8.028143 10.253036 5.831569 3.483622 9.046571 39 H 6.588008 8.618505 4.893815 3.489406 7.420781 40 H 5.097263 7.171859 2.528037 5.643669 6.169245 41 H 4.220450 4.524306 4.955785 10.755306 4.599021 42 H 7.165145 6.279510 8.287544 14.949251 7.182948 43 H 6.744880 6.151132 7.440584 14.702878 7.030056 44 H 3.259608 3.965351 4.086841 10.966454 4.120348 45 H 2.507171 4.178439 2.754719 9.210429 3.736047 46 H 5.621555 6.933427 3.006139 9.654331 6.640450 47 H 6.627317 7.918428 3.469819 10.538762 7.732037 48 H 6.095210 6.952800 4.188045 11.338034 6.996787 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380497 1.552108 0.000000 14 C 4.801651 2.546742 1.563647 0.000000 15 C 5.891901 3.919459 2.561059 1.535051 0.000000 16 C 5.455924 2.975742 2.527324 1.506669 2.481833 17 C 7.229029 4.805510 4.827545 3.916472 4.667649 18 C 6.667989 4.391122 4.281425 3.673975 4.351633 19 C 10.330490 8.961176 8.939247 8.924431 9.274604 20 C 7.366252 5.365351 5.294168 4.938757 5.488070 21 C 8.345211 6.398580 6.530830 6.145090 6.774873 22 C 9.214930 7.475285 7.596898 7.342410 7.890600 23 C 9.213385 7.668138 7.634506 7.542100 7.939738 24 C 8.334264 6.830318 6.609514 6.601392 6.880590 25 C 7.367917 5.636556 5.356552 5.241279 5.570706 26 C 3.313432 2.514659 1.525440 2.537089 3.000442 27 C 3.711286 3.579587 2.535115 3.621904 3.666178 28 C 4.379465 4.715227 3.805638 4.765442 4.658600 29 C 4.705269 5.072306 4.346934 5.118572 5.099418 30 C 4.392305 4.384549 3.843940 4.416956 4.642287 31 C 3.702386 3.103890 2.557425 3.121707 3.620389 32 H 3.128339 4.456548 5.220769 6.623066 7.623287 33 H 1.080487 2.867039 3.580548 4.883185 5.917530 34 H 4.326829 2.644619 1.931329 2.507982 3.107117 35 H 4.933357 2.744577 2.164614 1.092171 2.154603 36 H 8.153278 5.766490 5.886866 4.952380 5.664553 37 H 8.588695 6.546995 6.816540 6.306904 7.048967 38 H 10.049038 8.333754 8.556336 8.272494 8.869295 39 H 8.581144 7.288563 6.952878 7.078242 7.222982 40 H 6.822769 5.152587 4.643073 4.617557 4.797655 41 H 3.979971 3.821845 2.729825 3.865832 3.819175 42 H 5.536001 6.119008 5.429690 6.169034 6.063395 43 H 5.047549 5.061103 4.689136 5.087620 5.353325 44 H 2.737430 1.090178 2.183709 2.824581 4.234388 45 H 3.301969 1.089541 2.177438 2.730623 4.176340 46 H 6.050638 4.215427 2.777059 2.167138 1.091028 47 H 6.849812 4.714548 3.512396 2.173207 1.092111 48 H 5.885040 4.246415 2.832494 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028920 2.501465 3.717648 1.398531 22 C 5.973393 4.403679 3.772249 2.452563 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540147 4.932865 3.762616 2.453797 2.418187 25 C 4.158405 3.753226 2.486497 3.719712 1.397670 26 C 3.869845 6.254709 5.768851 10.311386 6.779080 27 C 4.880529 7.249790 6.575022 10.562598 7.396996 28 C 6.130258 8.536178 7.923467 11.900653 8.774657 29 C 6.575740 8.987571 8.560701 12.938548 9.562236 30 C 5.867738 8.211904 7.964555 12.743815 9.100191 31 C 4.528019 6.853830 6.612097 11.496479 7.769606 32 H 6.742761 7.914507 7.011108 8.798136 7.081421 33 H 5.746390 7.658075 7.228179 11.255288 8.074454 34 H 2.474106 4.225376 3.211215 7.113469 3.810182 35 H 2.119766 4.262938 4.330782 9.802265 5.703119 36 H 3.490692 1.079139 2.203808 6.596899 2.931258 37 H 4.821505 2.743977 2.723854 4.582882 2.157278 38 H 6.860836 5.069337 4.645772 2.670526 3.401931 39 H 6.182215 5.870256 4.631731 2.672863 3.401049 40 H 3.778541 4.019619 2.684243 4.593211 2.146479 41 H 4.904322 7.156604 6.307587 9.811089 6.943518 42 H 7.639392 10.053117 9.636628 13.957838 10.632573 43 H 6.506230 8.763121 8.656875 13.628136 9.867356 44 H 3.400076 5.170452 5.022235 9.879292 6.135973 45 H 2.558891 3.943972 3.543064 8.124851 4.482526 46 H 2.770012 4.799539 4.202643 8.595156 5.103880 47 H 2.686104 4.466792 4.388923 9.434090 5.580483 48 H 3.436651 5.700047 5.408251 10.257258 6.537445 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042193 9.084499 9.045286 7.945183 6.735478 27 C 8.719933 9.630804 9.394182 8.181395 7.095202 28 C 10.100122 11.012927 10.754789 9.521522 8.457578 29 C 10.849754 11.861607 11.730246 10.552624 9.408174 30 C 10.321270 11.431536 11.461757 10.378839 9.147440 31 C 8.966262 10.098748 10.187348 9.154943 7.893508 32 H 7.840331 8.276801 8.007496 7.256955 6.763288 33 H 9.082914 10.036292 10.088890 9.190209 8.144456 34 H 5.130288 6.017337 5.859949 4.746444 3.564700 35 H 6.797620 8.066600 8.396720 7.543982 6.170925 36 H 2.929306 4.245968 5.259983 5.268293 4.272709 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141939 1.082839 41 H 8.285354 9.081959 8.713674 7.448301 6.463002 42 H 11.926871 12.928195 12.768845 11.571001 10.447681 43 H 11.040676 12.203094 12.317369 11.281490 10.017633 44 H 7.090718 8.244588 8.557829 7.787041 6.556653 45 H 5.413399 6.511688 6.812640 6.099647 4.913845 46 H 6.457841 7.445111 7.323666 6.167787 4.937655 47 H 6.776727 7.932032 8.084704 7.119833 5.807999 48 H 7.837832 8.941693 8.944266 7.835620 6.553105 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660971 5.655531 6.493275 7.263054 7.268224 33 H 3.139887 3.619087 4.026099 4.049359 3.616202 34 H 3.201537 3.615003 4.998084 5.879701 5.637723 35 H 2.758636 4.033981 4.985815 5.040566 4.088533 36 H 7.308525 8.324965 9.605879 10.026600 9.206677 37 H 8.337276 9.154989 10.520296 11.155497 10.503020 38 H 10.059575 10.651284 12.034958 12.853452 12.376996 39 H 8.172577 8.225668 9.514338 10.638503 10.605610 40 H 5.921364 6.165194 7.505951 8.506551 8.338130 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726122 3.969153 4.899081 4.952541 4.021223 45 H 3.460110 4.490118 5.708638 6.124916 5.416836 46 H 3.319208 3.651110 4.734088 5.440783 5.224101 47 H 4.011040 4.727886 5.640799 5.965559 5.414585 48 H 2.674017 3.196304 3.933211 4.245560 3.861649 31 32 33 34 35 31 C 0.000000 32 H 6.516383 0.000000 33 H 3.128584 4.158446 0.000000 34 H 4.437025 4.934864 4.911524 0.000000 35 H 2.822058 7.124886 4.814846 3.506071 0.000000 36 H 7.851669 8.718846 8.589385 5.264571 5.207349 37 H 9.126901 8.298034 9.263216 5.657327 6.806055 38 H 11.029182 9.025789 10.875282 7.038953 8.934045 39 H 9.456513 7.310812 9.459515 5.028752 8.083670 40 H 7.142056 6.411490 7.557760 2.781597 5.630650 41 H 3.363022 5.300989 4.159875 3.175949 4.518451 42 H 3.383933 8.049177 4.813702 6.931872 6.047469 43 H 2.131760 8.058582 4.140113 6.556103 4.556134 44 H 2.785542 5.155752 2.705615 3.635895 2.578558 45 H 4.092609 4.583714 3.796951 2.550766 3.021602 46 H 4.245172 7.382246 6.227268 2.679908 3.059485 47 H 4.435595 8.574531 6.849007 3.916086 2.519363 48 H 3.077756 7.890645 5.746835 3.777890 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318221 0.000000 38 H 4.710399 2.458444 0.000000 39 H 6.280019 4.949500 4.293819 0.000000 40 H 4.740663 4.289741 4.949693 2.472888 0.000000 41 H 8.232534 8.831824 10.124647 7.389882 5.487398 42 H 11.088046 12.237916 13.925114 11.616295 9.525969 43 H 9.708394 11.138149 13.116470 11.561527 9.251105 44 H 6.066307 7.098703 9.049549 8.302162 6.116807 45 H 4.852506 5.510533 7.327801 6.672183 4.604548 46 H 5.807947 6.890396 8.470665 6.393377 4.055653 47 H 5.354497 6.961463 8.862524 7.537753 5.147861 48 H 6.693429 8.112303 9.930211 8.103173 5.716248 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458668 5.951111 4.496252 0.000000 45 H 4.572980 7.182440 6.060082 1.771719 0.000000 46 H 3.492036 6.395907 6.057944 4.764046 4.401442 47 H 4.896173 6.880266 5.993625 4.925796 4.822365 48 H 3.557665 5.141867 4.557527 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308885 0.0724174 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5204785532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000004 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1652 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 1159. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000257 -0.000000637 -0.000000576 2 9 0.000000045 -0.000000072 -0.000000161 3 9 0.000000754 0.000000809 0.000000347 4 8 0.000000340 0.000000158 0.000000124 5 7 -0.000000879 0.000000929 0.000000951 6 7 0.000000084 -0.000000518 -0.000000113 7 7 -0.000000479 0.000000542 0.000000911 8 7 -0.000000139 -0.000000201 -0.000000326 9 7 -0.000000385 -0.000000097 0.000000057 10 6 -0.000000620 0.000000817 0.000001125 11 6 -0.000000209 -0.000000577 -0.000000053 12 6 -0.000000144 0.000000116 0.000000161 13 6 -0.000000082 0.000000113 0.000000140 14 6 0.000000313 0.000000067 -0.000000251 15 6 0.000000325 -0.000000067 -0.000000379 16 6 0.000000124 -0.000000370 -0.000000228 17 6 -0.000000147 -0.000000587 -0.000000590 18 6 -0.000000085 -0.000000446 -0.000000219 19 6 -0.000000288 -0.000000305 0.000000109 20 6 -0.000000230 -0.000000315 -0.000000326 21 6 -0.000000410 -0.000000609 -0.000000240 22 6 -0.000000614 -0.000000380 -0.000000212 23 6 -0.000000183 -0.000000278 -0.000000036 24 6 -0.000000179 -0.000000018 -0.000000167 25 6 0.000000081 -0.000000111 -0.000000141 26 6 0.000000345 0.000000222 0.000000058 27 6 0.000000468 0.000000392 0.000000235 28 6 0.000000456 0.000000664 0.000000331 29 6 0.000000555 0.000000508 0.000000110 30 6 0.000000370 0.000000282 0.000000136 31 6 0.000000229 0.000000245 -0.000000069 32 1 -0.000000563 0.000000479 0.000000907 33 1 -0.000000226 0.000000327 0.000000479 34 1 0.000000143 0.000000147 -0.000000037 35 1 0.000000094 -0.000000227 -0.000000311 36 1 -0.000000319 -0.000000765 -0.000000634 37 1 -0.000000488 -0.000000721 -0.000000333 38 1 -0.000000613 -0.000000603 -0.000000176 39 1 0.000000092 0.000000098 0.000000058 40 1 0.000000147 -0.000000009 -0.000000022 41 1 0.000000432 0.000000556 0.000000287 42 1 0.000000636 0.000000649 0.000000262 43 1 0.000000316 0.000000232 0.000000025 44 1 -0.000000290 -0.000000161 0.000000051 45 1 -0.000000407 -0.000000192 0.000000057 46 1 0.000000626 0.000000074 -0.000000307 47 1 0.000000626 -0.000000173 -0.000000602 48 1 0.000000635 0.000000010 -0.000000412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001125 RMS 0.000000407 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 0.000000087 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= -1.05D-11 DEPred=-2.54D-11 R= 4.12D-01 Trust test= 4.12D-01 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.89109277D-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= 2.32132176D-03 Quartic linear search produced a step of -0.35261. Iteration 1 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 0.00000 -0.00000 2.06014 R20 2.05893 0.00000 -0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 -0.00000 0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 -0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 -0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61647 R41 2.04808 0.00000 0.00000 -0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 -0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.799107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972938 7.928222 6.664840 2 9 0 -2.016157 10.804510 2.820276 3 9 0 2.344735 9.414239 -0.075979 4 8 0 1.087831 8.427466 4.442851 5 7 0 1.127864 11.183926 5.098862 6 7 0 2.113250 10.903757 5.981199 7 7 0 2.743678 12.571516 4.596182 8 7 0 -0.486050 7.382794 6.488526 9 7 0 3.760021 4.253288 12.002156 10 6 0 3.054927 11.759049 5.639425 11 6 0 1.526680 12.177266 4.283536 12 6 0 -0.105706 10.428688 5.104399 13 6 0 -0.056819 9.192873 4.166630 14 6 0 -1.345878 8.330518 4.365782 15 6 0 -1.351003 7.105463 3.440799 16 6 0 -1.469446 7.876120 5.796972 17 6 0 -2.189792 7.236977 8.030578 18 6 0 -0.870080 7.019978 7.764928 19 6 0 2.981386 4.724883 11.288183 20 6 0 0.124257 6.439267 8.684716 21 6 0 -0.111580 6.383547 10.062092 22 6 0 0.818880 5.820935 10.917636 23 6 0 2.013432 5.307973 10.404203 24 6 0 2.263983 5.367297 9.031247 25 6 0 1.324878 5.929091 8.183006 26 6 0 0.055937 9.654895 2.717220 27 6 0 1.166448 9.314380 1.949500 28 6 0 1.262916 9.758385 0.642233 29 6 0 0.289384 10.541637 0.048765 30 6 0 -0.823596 10.889373 0.803624 31 6 0 -0.916899 10.443658 2.108423 32 1 0 3.998576 11.804322 6.164267 33 1 0 0.904257 12.576103 3.495520 34 1 0 0.953513 8.014714 5.316067 35 1 0 -2.208341 8.957922 4.130494 36 1 0 -2.739656 7.013084 8.931723 37 1 0 -1.023492 6.799322 10.475493 38 1 0 0.630545 5.783545 11.984236 39 1 0 3.191704 4.971125 8.635009 40 1 0 1.514446 5.971023 7.117714 41 1 0 1.950174 8.707156 2.381132 42 1 0 0.405459 10.868384 -0.977347 43 1 0 -1.620076 11.499985 0.395496 44 1 0 -0.926500 11.086829 4.818679 45 1 0 -0.258410 10.105041 6.133492 46 1 0 -0.459426 6.501154 3.614706 47 1 0 -2.233414 6.489515 3.626986 48 1 0 -1.363264 7.411813 2.393486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895828 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655784 4.232945 4.793053 0.000000 5 N 5.465206 3.901381 5.602816 2.833730 0.000000 6 N 5.932157 5.201278 6.241927 3.090310 1.352036 7 N 7.649785 5.378864 5.653021 4.465253 2.188366 8 N 2.552095 5.244562 7.431881 2.784462 4.357120 9 N 9.344775 12.672398 13.210594 9.039218 10.130028 10 C 7.215391 5.880020 6.218388 4.049778 2.082438 11 C 6.631105 4.071521 5.225792 3.778752 1.345561 12 C 4.111973 3.001380 5.819801 2.422202 1.446413 13 C 4.042789 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993075 5.875740 2.436859 3.846914 15 C 3.701628 3.809256 5.599702 2.949528 5.052506 16 C 1.736778 4.211304 7.169752 2.945724 4.263210 17 C 1.719411 6.317015 9.540371 5.003185 5.931291 18 C 2.541084 6.331331 8.806097 4.104953 5.332744 19 C 8.190889 11.560396 12.310141 8.009572 9.135781 20 C 3.986164 7.617636 9.514765 4.782764 6.031365 21 C 4.702628 8.695759 10.862737 6.098529 7.015234 22 C 6.074934 9.921729 11.666176 6.984926 7.919298 23 C 6.761096 10.196344 11.260790 6.791589 7.966034 24 C 6.291547 9.298336 9.966235 5.639269 7.112496 25 C 4.977206 7.980670 9.022040 4.504090 6.096233 26 C 5.266801 2.371879 3.619181 2.355671 3.026413 27 C 6.425759 3.620458 2.345400 2.647564 3.662672 28 C 7.587078 4.073153 1.343353 4.030719 4.681020 29 C 7.825927 3.614677 2.347564 4.941177 5.159366 30 C 6.909555 2.344417 3.603893 4.791504 4.726947 31 C 5.596039 1.358424 4.058273 3.678795 3.697537 32 H 7.992292 6.954057 6.883920 4.779002 3.124255 33 H 6.832278 3.481855 4.982767 4.259380 2.135149 34 H 4.152552 4.778166 5.741805 0.975147 3.181427 35 H 2.840388 2.272332 6.215557 3.353162 4.125905 36 H 2.455739 7.228288 10.618629 6.066309 6.858896 37 H 4.426717 8.696508 11.380523 6.595552 7.263693 38 H 6.773529 10.779299 12.710987 8.004494 8.764692 39 H 7.115391 9.744810 9.815291 5.826385 7.440610 40 H 4.916537 7.368564 8.018375 3.656639 5.603532 41 H 6.572208 4.508162 2.587091 2.252231 3.767843 42 H 8.857830 4.504470 2.586076 5.983499 6.127132 43 H 7.341144 2.553453 4.504704 5.757970 5.456438 44 H 4.192019 2.293615 6.120148 3.357229 2.075654 45 H 3.519877 3.815276 6.768390 2.735853 2.038678 46 H 4.202093 4.644718 5.474536 2.605860 5.162418 47 H 3.441704 4.395129 6.574604 3.930898 5.958364 48 H 4.593713 3.481209 4.884386 3.352509 5.268170 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405783 6.398042 0.000000 9 N 9.120993 11.183663 7.630403 0.000000 10 C 1.317228 1.358431 5.693075 9.864986 0.000000 11 C 2.201806 1.316914 5.648011 11.285138 2.085396 12 C 2.432743 3.601248 3.367185 10.032869 3.470694 13 C 3.305902 4.409368 2.975202 10.018145 4.293873 14 C 4.603988 5.896068 2.478614 10.050285 5.722244 15 C 5.734259 6.926692 3.180204 10.370839 6.775104 16 C 4.694277 6.421764 1.299494 8.886875 5.964219 17 C 6.013435 8.036884 2.302590 7.750878 7.326243 18 C 5.212071 7.343008 1.381418 6.859046 6.510164 19 C 8.191228 10.315475 6.490325 1.156906 9.021827 20 C 5.585406 7.821889 2.466975 5.385415 6.794314 21 C 6.483506 8.736110 3.729490 4.826090 7.647403 22 C 7.202700 9.446479 4.874347 3.504855 8.253522 23 C 7.133422 9.328741 5.087712 2.591600 8.087286 24 C 6.322808 8.473528 4.253274 3.507912 7.279048 25 C 5.496979 7.681152 2.874713 4.829508 6.591759 26 C 4.055336 4.388750 4.436095 11.362554 4.686223 27 C 4.435893 4.483471 5.202358 11.549769 4.812307 28 C 5.526256 5.073468 6.548394 12.868158 5.673261 29 C 6.217025 5.551844 7.214577 13.945330 6.354982 30 C 5.952526 5.471613 6.687911 13.800518 6.259732 31 C 4.938815 4.910860 5.360954 12.572996 5.474818 32 H 2.097375 2.149941 6.306102 9.547563 1.080732 33 H 3.230636 2.143583 6.153170 12.238770 3.144724 34 H 3.183388 4.948471 1.961205 8.168758 4.305873 35 H 5.087979 6.147960 3.317775 10.941571 6.150217 36 H 6.884303 8.930847 3.344343 7.699989 8.181724 37 H 6.847204 9.059585 4.065118 5.629830 8.038653 38 H 8.028165 10.253059 5.831570 3.483623 9.046597 39 H 6.588011 8.618514 4.893813 3.489406 7.420791 40 H 5.097264 7.171865 2.528035 5.643668 6.169252 41 H 4.220442 4.524309 4.955786 10.755305 4.599022 42 H 7.165136 6.279503 8.287544 14.949250 7.182940 43 H 6.744872 6.151121 7.440584 14.702878 7.030047 44 H 3.259609 3.965350 4.086840 10.966454 4.120348 45 H 2.507172 4.178439 2.754722 9.210429 3.736047 46 H 5.621553 6.933431 3.006134 9.654323 6.640453 47 H 6.627317 7.918429 3.469818 10.538759 7.732040 48 H 6.095204 6.952797 4.188043 11.338028 6.996785 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380494 1.552108 0.000000 14 C 4.801648 2.546743 1.563647 0.000000 15 C 5.891898 3.919459 2.561059 1.535051 0.000000 16 C 5.455925 2.975743 2.527324 1.506669 2.481832 17 C 7.229035 4.805513 4.827546 3.916472 4.667648 18 C 6.667996 4.391126 4.281427 3.673975 4.351630 19 C 10.330502 8.961178 8.939247 8.924431 9.274599 20 C 7.366262 5.365355 5.294170 4.938757 5.488066 21 C 8.345225 6.398587 6.530833 6.145090 6.774869 22 C 9.214945 7.475291 7.596901 7.342410 7.890596 23 C 9.213396 7.668140 7.634507 7.542099 7.939734 24 C 8.334270 6.830318 6.609512 6.601390 6.880585 25 C 7.367922 5.636556 5.356550 5.241278 5.570702 26 C 3.313425 2.514658 1.525440 2.537088 3.000442 27 C 3.711281 3.579587 2.535115 3.621904 3.666176 28 C 4.379458 4.715227 3.805638 4.765441 4.658599 29 C 4.705260 5.072306 4.346934 5.118571 5.099418 30 C 4.392295 4.384549 3.843940 4.416955 4.642288 31 C 3.702377 3.103890 2.557425 3.121707 3.620390 32 H 3.128339 4.456548 5.220771 6.623070 7.623290 33 H 1.080487 2.867039 3.580545 4.883181 5.917525 34 H 4.326832 2.644620 1.931329 2.507982 3.107114 35 H 4.933354 2.744579 2.164614 1.092171 2.154603 36 H 8.153284 5.766493 5.886867 4.952380 5.664551 37 H 8.588712 6.547005 6.816545 6.306906 7.048964 38 H 10.049055 8.333761 8.556340 8.272494 8.869290 39 H 8.581147 7.288560 6.952874 7.078239 7.222977 40 H 6.822769 5.152583 4.643069 4.617554 4.797651 41 H 3.979969 3.821845 2.729825 3.865831 3.819173 42 H 5.535991 6.119008 5.429691 6.169033 6.063394 43 H 5.047538 5.061103 4.689136 5.087620 5.353326 44 H 2.737430 1.090178 2.183709 2.824579 4.234387 45 H 3.301970 1.089541 2.177438 2.730626 4.176341 46 H 6.050636 4.215427 2.777060 2.167138 1.091028 47 H 6.849808 4.714548 3.512395 2.173207 1.092111 48 H 5.885033 4.246415 2.832492 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718350 3.028921 2.501466 3.717648 1.398531 22 C 5.973393 4.403679 3.772249 2.452564 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793822 24 C 5.540147 4.932866 3.762616 2.453797 2.418187 25 C 4.158405 3.753227 2.486497 3.719712 1.397670 26 C 3.869845 6.254710 5.768852 10.311386 6.779081 27 C 4.880529 7.249790 6.575023 10.562598 7.396997 28 C 6.130258 8.536178 7.923467 11.900653 8.774658 29 C 6.575739 8.987571 8.560702 12.938548 9.562236 30 C 5.867738 8.211904 7.964555 12.743815 9.100192 31 C 4.528019 6.853830 6.612097 11.496479 7.769607 32 H 6.742769 7.914522 7.011125 8.798161 7.081442 33 H 5.746389 7.658078 7.228184 11.255298 8.074460 34 H 2.474107 4.225377 3.211217 7.113469 3.810183 35 H 2.119766 4.262939 4.330782 9.802265 5.703120 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821507 2.743977 2.723855 4.582882 2.157278 38 H 6.860836 5.069337 4.645773 2.670527 3.401931 39 H 6.182214 5.870257 4.631731 2.672863 3.401049 40 H 3.778540 4.019620 2.684243 4.593211 2.146479 41 H 4.904322 7.156604 6.307588 9.811088 6.943519 42 H 7.639392 10.053117 9.636628 13.957838 10.632573 43 H 6.506230 8.763121 8.656875 13.628136 9.867357 44 H 3.400074 5.170451 5.022235 9.879293 6.135974 45 H 2.558895 3.943978 3.543068 8.124852 4.482530 46 H 2.770010 4.799534 4.202637 8.595148 5.103872 47 H 2.686104 4.466791 4.388921 9.434087 5.580481 48 H 3.436651 5.700046 5.408249 10.257252 6.537441 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042196 9.084501 9.045287 7.945181 6.735476 27 C 8.719936 9.630806 9.394183 8.181393 7.095201 28 C 10.100125 11.012929 10.754789 9.521520 8.457576 29 C 10.849756 11.861609 11.730246 10.552622 9.408173 30 C 10.321273 11.431538 11.461757 10.378837 9.147438 31 C 8.966264 10.098750 10.187348 9.154942 7.893507 32 H 7.840358 8.276829 8.007521 7.256974 6.763305 33 H 9.082926 10.036304 10.088899 9.190213 8.144459 34 H 5.130291 6.017340 5.859949 4.746443 3.564699 35 H 6.797622 8.066601 8.396720 7.543981 6.170924 36 H 2.929306 4.245969 5.259985 5.268295 4.272711 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285356 9.081960 8.713674 7.448300 6.463001 42 H 11.926873 12.928197 12.768845 11.570999 10.447680 43 H 11.040678 12.203096 12.317370 11.281488 10.017631 44 H 7.090722 8.244591 8.557830 7.787039 6.556651 45 H 5.413406 6.511693 6.812642 6.099645 4.913844 46 H 6.457833 7.445103 7.323658 6.167780 4.937647 47 H 6.776724 7.932029 8.084702 7.119831 5.807997 48 H 7.837829 8.941688 8.944260 7.835614 6.553099 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660969 5.655529 6.493270 7.263047 7.268216 33 H 3.139881 3.619082 4.026093 4.049351 3.616191 34 H 3.201537 3.615002 4.998084 5.879700 5.637723 35 H 2.758635 4.033980 4.985813 5.040565 4.088532 36 H 7.308526 8.324965 9.605879 10.026600 9.206677 37 H 8.337281 9.154993 10.520300 11.155502 10.503025 38 H 10.059578 10.651287 12.034961 12.853455 12.376999 39 H 8.172574 8.225664 9.514334 10.638499 10.605607 40 H 5.921360 6.165191 7.505947 8.506547 8.338127 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726123 3.969155 4.899083 4.952543 4.021224 45 H 3.460110 4.490117 5.708637 6.124917 5.416836 46 H 3.319211 3.651112 4.734090 5.440786 5.224105 47 H 4.011039 4.727884 5.640797 5.965557 5.414584 48 H 2.674015 3.196300 3.933206 4.245558 3.861649 31 32 33 34 35 31 C 0.000000 32 H 6.516378 0.000000 33 H 3.128573 4.158446 0.000000 34 H 4.437025 4.934874 4.911526 0.000000 35 H 2.822057 7.124888 4.814840 3.506072 0.000000 36 H 7.851669 8.718861 8.589388 5.264573 5.207349 37 H 9.126906 8.298063 9.263230 5.657331 6.806058 38 H 11.029185 9.025820 10.875296 7.038957 8.934047 39 H 9.456509 7.310826 9.459517 5.028749 8.083668 40 H 7.142052 6.411501 7.557758 2.781592 5.630648 41 H 3.363022 5.300990 4.159874 3.175949 4.518450 42 H 3.383933 8.049169 4.813693 6.931872 6.047467 43 H 2.131760 8.058573 4.140101 6.556103 4.556133 44 H 2.785543 5.155752 2.705616 3.635895 2.578557 45 H 4.092610 4.583714 3.796952 2.550766 3.021607 46 H 4.245175 7.382251 6.227266 2.679904 3.059485 47 H 4.435594 8.574535 6.849001 3.916085 2.519361 48 H 3.077758 7.890643 5.746827 3.777886 2.474229 36 37 38 39 40 36 H 0.000000 37 H 2.318219 0.000000 38 H 4.710399 2.458444 0.000000 39 H 6.280021 4.949500 4.293819 0.000000 40 H 4.740665 4.289742 4.949693 2.472888 0.000000 41 H 8.232534 8.831828 10.124650 7.389879 5.487394 42 H 11.088045 12.237920 13.925117 11.616291 9.525965 43 H 9.708393 11.138154 13.116473 11.561523 9.251101 44 H 6.066306 7.098709 9.049554 8.302157 6.116801 45 H 4.852512 5.510544 7.327808 6.672178 4.604543 46 H 5.807942 6.890389 8.470657 6.393370 4.055647 47 H 5.354496 6.961460 8.862521 7.537752 5.147861 48 H 6.693428 8.112300 9.930207 8.103166 5.716242 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458669 5.951113 4.496253 0.000000 45 H 4.572978 7.182441 6.060083 1.771719 0.000000 46 H 3.492037 6.395910 6.057948 4.764045 4.401442 47 H 4.896171 6.880263 5.993623 4.925794 4.822368 48 H 3.557659 5.141866 4.557529 4.424711 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308885 0.0724174 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5203815417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000010 0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1334 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 4.23D-15 for 1285 224. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000226 -0.000000668 -0.000000562 2 9 0.000000055 -0.000000062 -0.000000169 3 9 0.000000760 0.000000821 0.000000352 4 8 0.000000263 0.000000120 0.000000152 5 7 -0.000000281 0.000000105 0.000000115 6 7 -0.000000561 0.000000608 0.000001021 7 7 -0.000000410 0.000000294 0.000000598 8 7 -0.000000038 -0.000000122 -0.000000331 9 7 -0.000000372 -0.000000146 0.000000103 10 6 -0.000000339 0.000000145 0.000000554 11 6 -0.000000568 0.000000416 0.000000799 12 6 -0.000000062 -0.000000166 -0.000000060 13 6 -0.000000140 0.000000070 0.000000079 14 6 0.000000317 -0.000000041 -0.000000283 15 6 0.000000370 -0.000000087 -0.000000384 16 6 0.000000113 -0.000000419 -0.000000293 17 6 -0.000000193 -0.000000535 -0.000000530 18 6 -0.000000127 -0.000000449 -0.000000319 19 6 -0.000000422 -0.000000165 -0.000000059 20 6 -0.000000204 -0.000000321 -0.000000233 21 6 -0.000000395 -0.000000594 -0.000000243 22 6 -0.000000433 -0.000000421 -0.000000237 23 6 -0.000000213 -0.000000284 0.000000021 24 6 -0.000000158 -0.000000079 -0.000000029 25 6 0.000000077 -0.000000114 -0.000000132 26 6 0.000000271 0.000000209 0.000000021 27 6 0.000000438 0.000000420 0.000000223 28 6 0.000000463 0.000000650 0.000000336 29 6 0.000000547 0.000000528 0.000000141 30 6 0.000000368 0.000000286 0.000000120 31 6 0.000000237 0.000000182 -0.000000054 32 1 -0.000000558 0.000000446 0.000000877 33 1 -0.000000223 0.000000327 0.000000531 34 1 0.000000135 0.000000163 -0.000000018 35 1 0.000000146 -0.000000191 -0.000000282 36 1 -0.000000308 -0.000000759 -0.000000615 37 1 -0.000000492 -0.000000684 -0.000000356 38 1 -0.000000594 -0.000000570 -0.000000220 39 1 0.000000035 0.000000069 0.000000060 40 1 0.000000113 -0.000000042 -0.000000055 41 1 0.000000441 0.000000553 0.000000278 42 1 0.000000641 0.000000654 0.000000258 43 1 0.000000329 0.000000226 0.000000012 44 1 -0.000000233 -0.000000096 0.000000075 45 1 -0.000000376 -0.000000194 0.000000054 46 1 0.000000592 0.000000087 -0.000000342 47 1 0.000000600 -0.000000194 -0.000000582 48 1 0.000000615 0.000000026 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001021 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000061 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= 9.09D-13 DEPred=-1.80D-11 R=-5.06D-02 Trust test=-5.06D-02 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-7.80678962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32132180D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10700 -0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96172 0.00000 0.00000 0.00000 0.00000 1.96172 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 -0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 -0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 -0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 -0.00000 0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 -0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88258 0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 -0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 -0.00000 0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 0.00000 0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 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2.09652 A59 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A60 2.09176 0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 0.00000 0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 -0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10695 -0.00000 0.00000 -0.00000 -0.00000 2.10695 A64 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 -0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.10458 -0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 0.00000 0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 -0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 -0.00000 0.00000 0.00000 0.00000 2.08900 A71 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 -0.00000 0.00000 0.00000 0.00000 2.07026 A73 2.07425 -0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 -0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09652 0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 0.00000 0.00000 0.00000 0.00000 2.12373 A78 2.07881 0.00000 0.00000 -0.00000 -0.00000 2.07881 A79 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A80 2.08037 -0.00000 0.00000 0.00000 0.00000 2.08037 A81 2.07909 0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 -0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A84 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 A85 3.14369 -0.00000 0.00000 -0.00000 -0.00000 3.14369 D1 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D2 3.11414 0.00000 0.00000 0.00000 0.00000 3.11415 D3 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11222 -0.00000 0.00000 -0.00000 -0.00000 -3.11223 D5 1.22002 -0.00000 0.00000 -0.00001 -0.00001 1.22001 D6 -0.89178 0.00000 0.00000 -0.00001 -0.00001 -0.89179 D7 -2.98790 -0.00000 0.00000 -0.00001 -0.00001 -2.98791 D8 0.00234 -0.00000 0.00000 -0.00001 -0.00001 0.00233 D9 3.11248 -0.00000 0.00000 -0.00001 -0.00001 3.11246 D10 -0.00368 0.00000 0.00000 0.00001 0.00001 -0.00367 D11 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0.00000 0.00000 0.00000 0.00000 3.13968 D30 0.89625 -0.00000 0.00000 -0.00002 -0.00002 0.89623 D31 3.01449 -0.00000 0.00000 -0.00002 -0.00002 3.01446 D32 -1.15064 0.00000 0.00000 -0.00002 -0.00002 -1.15067 D33 3.02708 -0.00000 0.00000 -0.00002 -0.00002 3.02706 D34 -1.13787 -0.00000 0.00000 -0.00002 -0.00002 -1.13789 D35 0.98019 0.00000 0.00000 -0.00002 -0.00002 0.98017 D36 -1.16549 -0.00000 0.00000 -0.00002 -0.00002 -1.16551 D37 0.95275 -0.00000 0.00000 -0.00002 -0.00002 0.95273 D38 3.07080 -0.00000 0.00000 -0.00002 -0.00002 3.07078 D39 -1.04189 -0.00000 0.00000 -0.00001 -0.00001 -1.04190 D40 1.08789 -0.00000 0.00000 -0.00001 -0.00001 1.08789 D41 -3.13038 -0.00000 0.00000 -0.00001 -0.00001 -3.13039 D42 3.12659 -0.00000 0.00000 -0.00001 -0.00001 3.12659 D43 -1.02680 -0.00000 0.00000 -0.00001 -0.00001 -1.02681 D44 1.03811 -0.00000 0.00000 -0.00001 -0.00001 1.03810 D45 1.01737 0.00000 0.00000 -0.00001 -0.00001 1.01736 D46 -3.13603 -0.00000 0.00000 -0.00001 -0.00001 -3.13604 D47 -1.07112 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0.00000 0.00864 D84 -3.13946 -0.00000 0.00000 -0.00000 -0.00000 -3.13946 D85 0.00649 -0.00000 0.00000 -0.00000 -0.00000 0.00649 D86 3.13877 -0.00000 0.00000 -0.00000 -0.00000 3.13877 D87 -3.11616 0.00000 0.00000 0.00000 0.00000 -3.11616 D88 0.01612 0.00000 0.00000 0.00000 0.00000 0.01612 D89 3.14058 0.00000 0.00000 0.00000 0.00000 3.14058 D90 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 D91 0.00825 0.00000 0.00000 0.00000 0.00000 0.00825 D92 -3.13042 0.00000 0.00000 0.00000 0.00000 -3.13042 D93 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D94 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D95 -0.00493 0.00000 0.00000 0.00000 0.00000 -0.00493 D96 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D97 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D98 -3.13546 -0.00000 0.00000 -0.00000 -0.00000 -3.13546 D99 3.13864 -0.00000 0.00000 -0.00000 -0.00000 3.13864 D100 0.00360 0.00000 0.00000 -0.00000 -0.00000 0.00360 D101 -3.12467 0.00000 0.00000 0.00000 0.00000 -3.12467 D102 0.01280 0.00000 0.00000 0.00000 0.00000 0.01280 D103 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 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 0.000031 0.000004 NO Predicted change in Energy=-2.183817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972952 7.928180 6.664824 2 9 0 -2.016164 10.804514 2.820275 3 9 0 2.344729 9.414250 -0.075982 4 8 0 1.087819 8.427460 4.442844 5 7 0 1.127868 11.183902 5.098882 6 7 0 2.113228 10.903724 5.981247 7 7 0 2.743723 12.571450 4.596221 8 7 0 -0.486054 7.382797 6.488519 9 7 0 3.760049 4.253357 12.002161 10 6 0 3.054934 11.758987 5.639478 11 6 0 1.526722 12.177228 4.283557 12 6 0 -0.105714 10.428683 5.104396 13 6 0 -0.056829 9.192870 4.166625 14 6 0 -1.345890 8.330518 4.365775 15 6 0 -1.351024 7.105469 3.440783 16 6 0 -1.469455 7.876109 5.796961 17 6 0 -2.189800 7.236944 8.030562 18 6 0 -0.870084 7.019970 7.764917 19 6 0 2.981409 4.724938 11.288184 20 6 0 0.124261 6.439274 8.684708 21 6 0 -0.111574 6.383564 10.062085 22 6 0 0.818893 5.820968 10.917632 23 6 0 2.013448 5.308012 10.404201 24 6 0 2.263996 5.367325 9.031244 25 6 0 1.324885 5.929105 8.183000 26 6 0 0.055929 9.654896 2.717216 27 6 0 1.166440 9.314383 1.949496 28 6 0 1.262910 9.758393 0.642230 29 6 0 0.289379 10.541650 0.048765 30 6 0 -0.823600 10.889385 0.803624 31 6 0 -0.916906 10.443664 2.108421 32 1 0 3.998573 11.804244 6.164339 33 1 0 0.904324 12.576070 3.495524 34 1 0 0.953503 8.014714 5.316063 35 1 0 -2.208351 8.957928 4.130495 36 1 0 -2.739663 7.013039 8.931704 37 1 0 -1.023488 6.799336 10.475483 38 1 0 0.630560 5.783586 11.984233 39 1 0 3.191719 4.971158 8.635008 40 1 0 1.514450 5.971029 7.117707 41 1 0 1.950164 8.707156 2.381126 42 1 0 0.405457 10.868401 -0.977345 43 1 0 -1.620080 11.499999 0.395499 44 1 0 -0.926492 11.086838 4.818663 45 1 0 -0.258440 10.105036 6.133486 46 1 0 -0.459445 6.501160 3.614677 47 1 0 -2.233434 6.489521 3.626973 48 1 0 -1.363294 7.411827 2.393472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895844 0.000000 3 F 8.713472 5.416505 0.000000 4 O 4.655785 4.232945 4.793053 0.000000 5 N 5.465220 3.901400 5.602824 2.833719 0.000000 6 N 5.932147 5.201294 6.241966 3.090313 1.352036 7 N 7.649801 5.378901 5.653016 4.465221 2.188366 8 N 2.552095 5.244558 7.431877 2.784454 4.357090 9 N 9.344774 12.672384 13.210581 9.039205 10.129960 10 C 7.215388 5.880047 6.218413 4.049759 2.082438 11 C 6.631131 4.071557 5.225779 3.778726 1.345561 12 C 4.111995 3.001379 5.819799 2.422203 1.446413 13 C 4.042798 2.872115 4.880184 1.404410 2.497363 14 C 2.845142 2.993074 5.875742 2.436858 3.846912 15 C 3.701614 3.809248 5.599704 2.949532 5.052506 16 C 1.736779 4.211307 7.169752 2.945721 4.263203 17 C 1.719412 6.317024 9.540371 5.003183 5.931286 18 C 2.541084 6.331331 8.806094 4.104946 5.332719 19 C 8.190888 11.560383 12.310129 8.009559 9.135716 20 C 3.986164 7.617631 9.514759 4.782754 6.031324 21 C 4.702628 8.695750 10.862728 6.098518 7.015187 22 C 6.074933 9.921717 11.666165 6.984913 7.919241 23 C 6.761095 10.196334 11.260780 6.791577 7.965974 24 C 6.291546 9.298329 9.966227 5.639258 7.112442 25 C 4.977205 7.980667 9.022034 4.504081 6.096187 26 C 5.266808 2.371879 3.619181 2.355671 3.026425 27 C 6.425764 3.620457 2.345400 2.647564 3.662680 28 C 7.587084 4.073153 1.343353 4.030720 4.681032 29 C 7.825935 3.614677 2.347564 4.941177 5.159383 30 C 6.909566 2.344417 3.603893 4.791505 4.726966 31 C 5.596051 1.358424 4.058272 3.678794 3.697555 32 H 7.992279 6.954084 6.883958 4.778986 3.124255 33 H 6.832321 3.481899 4.982723 4.259349 2.135149 34 H 4.152553 4.778165 5.741807 0.975147 3.181403 35 H 2.840390 2.272332 6.215563 3.353162 4.125906 36 H 2.455740 7.228299 10.618628 6.066307 6.858894 37 H 4.426717 8.696497 11.380512 6.595539 7.263649 38 H 6.773529 10.779285 12.710974 8.004480 8.764633 39 H 7.115391 9.744804 9.815284 5.826376 7.440555 40 H 4.916536 7.368564 8.018372 3.656633 5.603495 41 H 6.572210 4.508161 2.587091 2.252232 3.767843 42 H 8.857838 4.504470 2.586076 5.983499 6.127149 43 H 7.341157 2.553453 4.504704 5.757970 5.456459 44 H 4.192067 2.293610 6.120130 3.357229 2.075655 45 H 3.519886 3.815263 6.768395 2.735863 2.038678 46 H 4.202082 4.644707 5.474528 2.605862 5.162413 47 H 3.441681 4.395125 6.574609 3.930899 5.958362 48 H 4.593698 3.481196 4.884397 3.352520 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405737 6.397997 0.000000 9 N 9.120899 11.183538 7.630402 0.000000 10 C 1.317228 1.358431 5.693022 9.864856 0.000000 11 C 2.201806 1.316914 5.647980 11.285048 2.085397 12 C 2.432742 3.601248 3.367176 10.032843 3.470693 13 C 3.305908 4.409360 2.975195 10.018132 4.293870 14 C 4.603981 5.896062 2.478615 10.050286 5.722235 15 C 5.734260 6.926683 3.180217 10.370864 6.775098 16 C 4.694255 6.421751 1.299494 8.886875 5.964196 17 C 6.013404 8.036872 2.302591 7.750877 7.326212 18 C 5.212022 7.342967 1.381418 6.859046 6.510110 19 C 8.191137 10.315359 6.490324 1.156906 9.021704 20 C 5.585338 7.821822 2.466975 5.385414 6.794234 21 C 6.483427 8.736036 3.729488 4.826090 7.647313 22 C 7.202612 9.446387 4.874346 3.504855 8.253415 23 C 7.133335 9.328637 5.087712 2.591600 8.087172 24 C 6.322731 8.473428 4.253276 3.507912 7.278942 25 C 5.496912 7.681070 2.874716 4.829508 6.591669 26 C 4.055360 4.388757 4.436090 11.362540 4.686240 27 C 4.435925 4.483466 5.202354 11.549756 4.812324 28 C 5.526294 5.073475 6.548390 12.868144 5.673289 29 C 6.217062 5.551869 7.214574 13.945316 6.355019 30 C 5.952558 5.471648 6.687908 13.800504 6.259770 31 C 4.938841 4.910889 5.360950 12.572982 5.474847 32 H 2.097375 2.149941 6.306042 9.547405 1.080732 33 H 3.230636 2.143583 6.153150 12.238692 3.144724 34 H 3.183365 4.948425 1.961198 8.168746 4.305832 35 H 5.087972 6.147966 3.317773 10.941568 6.150214 36 H 6.884271 8.930839 3.344343 7.699987 8.181695 37 H 6.847127 9.059520 4.065113 5.629830 8.038570 38 H 8.028073 10.252964 5.831567 3.483622 9.046486 39 H 6.587939 8.618408 4.893816 3.489406 7.420683 40 H 5.097211 7.171790 2.528040 5.643669 6.169174 41 H 4.220470 4.524285 4.955780 10.755292 4.599026 42 H 7.165175 6.279531 8.287542 14.949236 7.182981 43 H 6.744903 6.151167 7.440582 14.702864 7.030089 44 H 3.259606 3.965355 4.086847 10.966438 4.120349 45 H 2.507167 4.178440 2.754713 9.210415 3.736046 46 H 5.621554 6.933408 3.006153 9.654358 6.640439 47 H 6.627312 7.918421 3.469830 10.538787 7.732029 48 H 6.095218 6.952799 4.188054 11.338055 6.996792 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380488 1.552109 0.000000 14 C 4.801649 2.546742 1.563646 0.000000 15 C 5.891895 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975747 2.527324 1.506669 2.481832 17 C 7.229037 4.805524 4.827548 3.916472 4.667645 18 C 6.667972 4.391123 4.281423 3.673976 4.351638 19 C 10.330418 8.961154 8.939235 8.924432 9.274622 20 C 7.366216 5.365343 5.294162 4.938758 5.488081 21 C 8.345174 6.398570 6.530823 6.145089 6.774882 22 C 9.214880 7.475269 7.596889 7.342409 7.890613 23 C 9.213322 7.668119 7.634496 7.542101 7.939755 24 C 8.334199 6.830300 6.609504 6.601394 6.880609 25 C 7.367865 5.636543 5.356544 5.241282 5.570722 26 C 3.313429 2.514658 1.525440 2.537089 3.000440 27 C 3.711270 3.579586 2.535116 3.621905 3.666177 28 C 4.379454 4.715225 3.805638 4.765443 4.658599 29 C 4.705273 5.072304 4.346934 5.118572 5.099416 30 C 4.392322 4.384546 3.843940 4.416956 4.642283 31 C 3.702402 3.103889 2.557424 3.121707 3.620385 32 H 3.128339 4.456547 5.220769 6.623058 7.623282 33 H 1.080487 2.867040 3.580536 4.883187 5.917522 34 H 4.326796 2.644615 1.931328 2.507985 3.107128 35 H 4.933365 2.744575 2.164613 1.092171 2.154604 36 H 8.153291 5.766507 5.886871 4.952380 5.664546 37 H 8.588669 6.546987 6.816533 6.306901 7.048972 38 H 10.048988 8.333737 8.556326 8.272492 8.869306 39 H 8.581071 7.288544 6.952868 7.078245 7.223004 40 H 6.822717 5.152576 4.643067 4.617561 4.797674 41 H 3.979943 3.821844 2.729825 3.865833 3.819177 42 H 5.536005 6.119005 5.429690 6.169035 6.063393 43 H 5.047573 5.061101 4.689135 5.087620 5.353320 44 H 2.737434 1.090178 2.183709 2.824589 4.234393 45 H 3.301971 1.089541 2.177439 2.730617 4.176338 46 H 6.050621 4.215428 2.777058 2.167137 1.091028 47 H 6.849809 4.714549 3.512396 2.173207 1.092111 48 H 5.885037 4.246415 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718348 3.028922 2.501465 3.717648 1.398531 22 C 5.973392 4.403680 3.772249 2.452563 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540148 4.932864 3.762615 2.453797 2.418187 25 C 4.158406 3.753225 2.486497 3.719712 1.397670 26 C 3.869846 6.254713 5.768849 10.311373 6.779074 27 C 4.880529 7.249791 6.575019 10.562586 7.396990 28 C 6.130258 8.536179 7.923464 11.900641 8.774652 29 C 6.575741 8.987575 8.560700 12.938536 9.562231 30 C 5.867740 8.211909 7.964555 12.743803 9.100187 31 C 4.528021 6.853836 6.612096 11.496466 7.769601 32 H 6.742740 7.914479 7.011059 8.798010 7.081345 33 H 5.746397 7.658096 7.228173 11.255226 8.074428 34 H 2.474106 4.225374 3.211210 7.113457 3.810174 35 H 2.119766 4.262939 4.330781 9.802261 5.703117 36 H 3.490692 1.079139 2.203808 6.596899 2.931258 37 H 4.821503 2.743979 2.723854 4.582883 2.157278 38 H 6.860834 5.069339 4.645772 2.670526 3.401931 39 H 6.182216 5.870255 4.631731 2.672863 3.401049 40 H 3.778544 4.019617 2.684243 4.593211 2.146479 41 H 4.904321 7.156602 6.307583 9.811076 6.943512 42 H 7.639394 10.053121 9.636627 13.957825 10.632568 43 H 6.506233 8.763128 8.656875 13.628124 9.867353 44 H 3.400097 5.170486 5.022252 9.879280 6.135979 45 H 2.558891 3.943983 3.543065 8.124838 4.482522 46 H 2.770012 4.799536 4.202651 8.595182 5.103896 47 H 2.686101 4.466782 4.388927 9.434114 5.580495 48 H 3.436651 5.700042 5.408256 10.257277 6.537456 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042186 9.084489 9.045276 7.945173 6.735470 27 C 8.719926 9.630795 9.394172 8.181384 7.095194 28 C 10.100115 11.012918 10.754779 9.521513 8.457570 29 C 10.849747 11.861598 11.730236 10.552615 9.408168 30 C 10.321264 11.431526 11.461747 10.378831 9.147434 31 C 8.966255 10.098738 10.187338 9.154935 7.893502 32 H 7.840248 8.276699 8.007383 7.256846 6.763199 33 H 9.082890 10.036254 10.088838 9.190153 8.144412 34 H 5.130279 6.017327 5.859938 4.746434 3.564691 35 H 6.797615 8.066595 8.396717 7.543982 6.170926 36 H 2.929309 4.245970 5.259983 5.268291 4.272707 37 H 1.084137 2.132385 3.384096 3.865751 3.395237 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285347 9.081949 8.713663 7.448291 6.462993 42 H 11.926864 12.928186 12.768835 11.570992 10.447675 43 H 11.040669 12.203085 12.317359 11.281482 10.017627 44 H 7.090723 8.244585 8.557822 7.787033 6.556651 45 H 5.413392 6.511677 6.812629 6.099638 4.913840 46 H 6.457856 7.445130 7.323690 6.167813 4.937677 47 H 6.776738 7.932047 8.084725 7.119856 5.808019 48 H 7.837841 8.941705 8.944283 7.835639 6.553122 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660989 5.655554 6.493308 7.263092 7.268259 33 H 3.139872 3.619049 4.026062 4.049342 3.616207 34 H 3.201537 3.615004 4.998085 5.879702 5.637724 35 H 2.758639 4.033985 4.985819 5.040571 4.088537 36 H 7.308530 8.324966 9.605881 10.026605 9.206685 37 H 8.337270 9.154982 10.520289 11.155491 10.503014 38 H 10.059564 10.651274 12.034948 12.853442 12.376985 39 H 8.172567 8.225657 9.514327 10.638493 10.605601 40 H 5.921359 6.165187 7.505945 8.506546 8.338126 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726112 3.969141 4.899065 4.952525 4.021208 45 H 3.460109 4.490121 5.708639 6.124914 5.416829 46 H 3.319202 3.651103 4.734081 5.440775 5.224093 47 H 4.011039 4.727886 5.640800 5.965560 5.414584 48 H 2.674016 3.196308 3.933213 4.245559 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516409 0.000000 33 H 3.128593 4.158446 0.000000 34 H 4.437025 4.934831 4.911492 0.000000 35 H 2.822061 7.124882 4.814861 3.506072 0.000000 36 H 7.851676 8.718818 8.589413 5.264570 5.207350 37 H 9.126894 8.297961 9.263204 5.657319 6.806048 38 H 11.029172 9.025685 10.875246 7.038943 8.934039 39 H 9.456504 7.310696 9.459449 5.028742 8.083671 40 H 7.142052 6.411410 7.557714 2.781589 5.630653 41 H 3.363022 5.301003 4.159827 3.175951 4.518455 42 H 3.383933 8.049220 4.813685 6.931873 6.047474 43 H 2.131760 8.058619 4.140133 6.556103 4.556138 44 H 2.785530 5.155753 2.705623 3.635895 2.578565 45 H 4.092602 4.583712 3.796956 2.550771 3.021587 46 H 4.245164 7.382236 6.227247 2.679922 3.059485 47 H 4.435593 8.574521 6.849006 3.916095 2.519364 48 H 3.077751 7.890652 5.746827 3.777904 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318227 0.000000 38 H 4.710402 2.458445 0.000000 39 H 6.280016 4.949500 4.293819 0.000000 40 H 4.740659 4.289741 4.949693 2.472888 0.000000 41 H 8.232533 8.831817 10.124637 7.389870 5.487389 42 H 11.088050 12.237910 13.925104 11.616285 9.525964 43 H 9.708403 11.138143 13.116460 11.561518 9.251102 44 H 6.066345 7.098711 9.049546 8.302150 6.116806 45 H 4.852519 5.510525 7.327789 6.672175 4.604547 46 H 5.807942 6.890407 8.470684 6.393405 4.055678 47 H 5.354486 6.961468 8.862539 7.537780 5.147883 48 H 6.693423 8.112306 9.930222 8.103196 5.716267 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458658 5.951094 4.496237 0.000000 45 H 4.572987 7.182437 6.060073 1.771719 0.000000 46 H 3.492032 6.395899 6.057935 4.764049 4.401446 47 H 4.896175 6.880267 5.993623 4.925804 4.822360 48 H 3.557673 5.141867 4.557520 4.424710 4.739387 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724178 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5215611121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000044 -0.000007 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2207 1159. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000091 -0.000000513 -0.000000551 2 9 0.000000038 -0.000000071 -0.000000225 3 9 0.000000733 0.000000809 0.000000365 4 8 0.000000318 0.000000353 -0.000000093 5 7 -0.000000864 0.000001061 0.000000963 6 7 0.000000284 -0.000000761 -0.000000228 7 7 -0.000000634 0.000000665 0.000000896 8 7 -0.000000064 -0.000000360 -0.000000188 9 7 -0.000000374 -0.000000208 0.000000103 10 6 -0.000000766 0.000000839 0.000001238 11 6 0.000000054 -0.000000507 -0.000000148 12 6 -0.000000379 0.000000094 0.000000195 13 6 0.000000133 -0.000000018 0.000000138 14 6 0.000000170 -0.000000250 -0.000000246 15 6 0.000000417 0.000000016 -0.000000427 16 6 -0.000000123 -0.000000073 -0.000000332 17 6 -0.000000083 -0.000000582 -0.000000629 18 6 -0.000000131 -0.000000443 -0.000000135 19 6 -0.000000302 -0.000000152 0.000000043 20 6 -0.000000227 -0.000000300 -0.000000381 21 6 -0.000000407 -0.000000529 -0.000000262 22 6 -0.000000540 -0.000000463 -0.000000146 23 6 -0.000000273 -0.000000289 -0.000000113 24 6 -0.000000128 -0.000000028 -0.000000139 25 6 0.000000106 -0.000000152 -0.000000074 26 6 0.000000371 0.000000197 0.000000150 27 6 0.000000500 0.000000426 0.000000190 28 6 0.000000533 0.000000637 0.000000321 29 6 0.000000518 0.000000507 0.000000126 30 6 0.000000370 0.000000332 0.000000034 31 6 0.000000151 0.000000262 -0.000000019 32 1 -0.000000565 0.000000485 0.000000897 33 1 -0.000000275 0.000000295 0.000000562 34 1 0.000000077 0.000000038 0.000000053 35 1 0.000000115 -0.000000266 -0.000000298 36 1 -0.000000334 -0.000000784 -0.000000644 37 1 -0.000000506 -0.000000728 -0.000000318 38 1 -0.000000629 -0.000000606 -0.000000190 39 1 0.000000054 0.000000094 0.000000064 40 1 0.000000149 -0.000000003 -0.000000033 41 1 0.000000438 0.000000524 0.000000291 42 1 0.000000629 0.000000639 0.000000260 43 1 0.000000323 0.000000220 0.000000012 44 1 -0.000000310 -0.000000197 0.000000170 45 1 -0.000000339 -0.000000109 0.000000058 46 1 0.000000620 0.000000052 -0.000000299 47 1 0.000000618 -0.000000170 -0.000000606 48 1 0.000000622 0.000000019 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001238 RMS 0.000000419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000587 RMS 0.000000099 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= 4.55D-11 DEPred=-2.18D-11 R=-2.08D+00 Trust test=-2.08D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.57067417D-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= 2.32132172D-03 Quartic linear search produced a step of -0.84661. Iteration 1 RMS(Cart)= 0.00003414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 0.00000 0.00000 2.61647 R41 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 -0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 0.00000 0.00000 1.90964 A4 2.10699 0.00000 0.00000 -0.00000 0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96172 0.00000 -0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 -0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 0.00000 -0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 0.00000 0.00000 -0.00000 0.00000 1.85277 A18 1.92414 0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 -0.00000 -0.00000 0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 0.00000 -0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 0.00000 0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91266 0.00000 0.00000 -0.00000 0.00000 1.91266 A26 1.92729 -0.00000 -0.00000 0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 -0.00000 0.00000 -0.00000 1.94565 A28 1.93363 0.00000 -0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88258 A30 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 0.00000 -0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 -0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 0.00000 -0.00000 0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 0.00000 -0.00000 0.00000 1.89405 A38 1.88901 -0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 -0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 0.00000 0.00000 -0.00000 0.00000 1.92843 A43 2.11136 -0.00000 -0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 -0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 -0.00000 -0.00000 0.00000 -0.00000 1.99026 A46 2.08586 0.00000 -0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 -0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 -0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 -0.00000 -0.00000 0.00000 -0.00000 2.09074 A55 2.10104 -0.00000 -0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A57 2.09373 -0.00000 0.00000 -0.00000 0.00000 2.09373 A58 2.09652 -0.00000 -0.00000 0.00000 0.00000 2.09652 A59 2.09294 0.00000 -0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 0.00000 -0.00000 0.00000 -0.00000 2.09176 A61 2.09133 0.00000 0.00000 0.00000 0.00000 2.09133 A62 2.10009 -0.00000 -0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 0.00000 -0.00000 -0.00000 -0.00000 2.08219 A65 2.09403 -0.00000 -0.00000 0.00000 0.00000 2.09403 A66 2.10458 -0.00000 -0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 0.00000 0.00000 0.00000 0.00000 2.13567 A68 2.04279 -0.00000 -0.00000 0.00000 -0.00000 2.04279 A69 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A70 2.08900 -0.00000 -0.00000 0.00000 -0.00000 2.08900 A71 2.10213 0.00000 -0.00000 -0.00000 -0.00000 2.10213 A72 2.07026 -0.00000 -0.00000 0.00000 0.00000 2.07026 A73 2.07425 -0.00000 0.00000 0.00000 0.00000 2.07425 A74 2.13868 0.00000 -0.00000 -0.00000 -0.00000 2.13868 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09652 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.294381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972936 7.928231 6.664843 2 9 0 -2.016158 10.804507 2.820275 3 9 0 2.344741 9.414245 -0.075976 4 8 0 1.087831 8.427465 4.442852 5 7 0 1.127860 11.183927 5.098861 6 7 0 2.113248 10.903760 5.981198 7 7 0 2.743672 12.571517 4.596178 8 7 0 -0.486051 7.382790 6.488525 9 7 0 3.760020 4.253284 12.002155 10 6 0 3.054925 11.759050 5.639419 11 6 0 1.526673 12.177269 4.283536 12 6 0 -0.105708 10.428686 5.104400 13 6 0 -0.056819 9.192871 4.166630 14 6 0 -1.345878 8.330515 4.365781 15 6 0 -1.351001 7.105459 3.440799 16 6 0 -1.469446 7.876119 5.796971 17 6 0 -2.189790 7.236987 8.030581 18 6 0 -0.870080 7.019980 7.764929 19 6 0 2.981386 4.724880 11.288181 20 6 0 0.124257 6.439267 8.684716 21 6 0 -0.111578 6.383549 10.062092 22 6 0 0.818882 5.820936 10.917636 23 6 0 2.013431 5.307971 10.404202 24 6 0 2.263981 5.367292 9.031246 25 6 0 1.324877 5.929088 8.183005 26 6 0 0.055938 9.654894 2.717221 27 6 0 1.166450 9.314382 1.949502 28 6 0 1.262920 9.758388 0.642235 29 6 0 0.289387 10.541640 0.048767 30 6 0 -0.823594 10.889374 0.803624 31 6 0 -0.916899 10.443657 2.108423 32 1 0 3.998575 11.804322 6.164259 33 1 0 0.904248 12.576106 3.495522 34 1 0 0.953511 8.014711 5.316066 35 1 0 -2.208341 8.957918 4.130492 36 1 0 -2.739653 7.013100 8.931728 37 1 0 -1.023489 6.799326 10.475494 38 1 0 0.630547 5.783548 11.984236 39 1 0 3.191700 4.971118 8.635007 40 1 0 1.514443 5.971017 7.117713 41 1 0 1.950176 8.707158 2.381134 42 1 0 0.405464 10.868388 -0.977345 43 1 0 -1.620075 11.499985 0.395496 44 1 0 -0.926504 11.086825 4.818681 45 1 0 -0.258409 10.105038 6.133493 46 1 0 -0.459424 6.501150 3.614708 47 1 0 -2.233412 6.489512 3.626985 48 1 0 -1.363260 7.411808 2.393486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895824 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655782 4.232945 4.793053 0.000000 5 N 5.465197 3.901380 5.602812 2.833732 0.000000 6 N 5.932150 5.201277 6.241923 3.090312 1.352036 7 N 7.649777 5.378860 5.653011 4.465254 2.188366 8 N 2.552095 5.244562 7.431881 2.784462 4.357123 9 N 9.344775 12.672398 13.210593 9.039217 10.130031 10 C 7.215384 5.880017 6.218377 4.049777 2.082438 11 C 6.631095 4.071518 5.225790 3.778756 1.345561 12 C 4.111964 3.001381 5.819800 2.422202 1.446413 13 C 4.042786 2.872116 4.880184 1.404410 2.497364 14 C 2.845143 2.993075 5.875741 2.436858 3.846914 15 C 3.701633 3.809257 5.599705 2.949527 5.052507 16 C 1.736778 4.211303 7.169753 2.945723 4.263209 17 C 1.719411 6.317012 9.540371 5.003183 5.931284 18 C 2.541084 6.331330 8.806098 4.104951 5.332742 19 C 8.190889 11.560396 12.310139 8.009571 9.135783 20 C 3.986164 7.617635 9.514765 4.782762 6.031366 21 C 4.702628 8.695758 10.862736 6.098528 7.015234 22 C 6.074934 9.921728 11.666174 6.984924 7.919298 23 C 6.761096 10.196344 11.260789 6.791588 7.966036 24 C 6.291547 9.298336 9.966234 5.639268 7.112500 25 C 4.977206 7.980670 9.022040 4.504090 6.096236 26 C 5.266798 2.371879 3.619181 2.355671 3.026412 27 C 6.425759 3.620458 2.345400 2.647564 3.662670 28 C 7.587078 4.073153 1.343353 4.030719 4.681017 29 C 7.825926 3.614677 2.347564 4.941177 5.159363 30 C 6.909553 2.344417 3.603893 4.791505 4.726944 31 C 5.596036 1.358424 4.058273 3.678795 3.697535 32 H 7.992286 6.954054 6.883906 4.779000 3.124255 33 H 6.832268 3.481852 4.982768 4.259385 2.135149 34 H 4.152549 4.778165 5.741805 0.975147 3.181431 35 H 2.840387 2.272332 6.215557 3.353162 4.125905 36 H 2.455739 7.228283 10.618629 6.066306 6.858887 37 H 4.426717 8.696507 11.380521 6.595549 7.263691 38 H 6.773529 10.779298 12.710984 8.004492 8.764691 39 H 7.115392 9.744810 9.815291 5.826386 7.440616 40 H 4.916537 7.368564 8.018377 3.656640 5.603538 41 H 6.572208 4.508162 2.587091 2.252232 3.767841 42 H 8.857829 4.504470 2.586076 5.983499 6.127128 43 H 7.341142 2.553453 4.504704 5.757970 5.456435 44 H 4.192007 2.293616 6.120149 3.357229 2.075654 45 H 3.519868 3.815278 6.768389 2.735851 2.038678 46 H 4.202098 4.644719 5.474542 2.605860 5.162420 47 H 3.441713 4.395129 6.574607 3.930897 5.958364 48 H 4.593718 3.481211 4.884389 3.352507 5.268170 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405788 6.398045 0.000000 9 N 9.120998 11.183669 7.630402 0.000000 10 C 1.317228 1.358431 5.693079 9.864993 0.000000 11 C 2.201806 1.316914 5.648014 11.285143 2.085396 12 C 2.432743 3.601248 3.367186 10.032869 3.470694 13 C 3.305902 4.409367 2.975202 10.018145 4.293872 14 C 4.603989 5.896067 2.478614 10.050284 5.722244 15 C 5.734260 6.926691 3.180202 10.370836 6.775103 16 C 4.694278 6.421763 1.299494 8.886875 5.964219 17 C 6.013429 8.036877 2.302590 7.750878 7.326237 18 C 5.212071 7.343007 1.381418 6.859046 6.510164 19 C 8.191233 10.315481 6.490324 1.156906 9.021833 20 C 5.585409 7.821891 2.466975 5.385414 6.794316 21 C 6.483506 8.736111 3.729490 4.826090 7.647404 22 C 7.202701 9.446481 4.874348 3.504855 8.253524 23 C 7.133426 9.328746 5.087712 2.591600 8.087291 24 C 6.322814 8.473535 4.253274 3.507912 7.279055 25 C 5.496985 7.681158 2.874712 4.829508 6.591764 26 C 4.055335 4.388745 4.436096 11.362553 4.686218 27 C 4.435890 4.483465 5.202359 11.549768 4.812300 28 C 5.526252 5.073459 6.548395 12.868156 5.673251 29 C 6.217020 5.551834 7.214577 13.945329 6.354973 30 C 5.952522 5.471605 6.687912 13.800518 6.259725 31 C 4.938813 4.910855 5.360954 12.572995 5.474813 32 H 2.097375 2.149941 6.306106 9.547571 1.080732 33 H 3.230636 2.143583 6.153172 12.238774 3.144724 34 H 3.183393 4.948474 1.961205 8.168758 4.305876 35 H 5.087980 6.147959 3.317775 10.941571 6.150217 36 H 6.884294 8.930837 3.344343 7.699990 8.181716 37 H 6.847202 9.059583 4.065118 5.629829 8.038652 38 H 8.028165 10.253060 5.831570 3.483623 9.046598 39 H 6.588020 8.618524 4.893813 3.489406 7.420800 40 H 5.097272 7.171872 2.528034 5.643669 6.169259 41 H 4.220440 4.524304 4.955786 10.755304 4.599015 42 H 7.165131 6.279492 8.287545 14.949249 7.182930 43 H 6.744868 6.151113 7.440585 14.702877 7.030040 44 H 3.259609 3.965351 4.086839 10.966453 4.120348 45 H 2.507172 4.178439 2.754724 9.210428 3.736047 46 H 5.621555 6.933431 3.006130 9.654319 6.640453 47 H 6.627319 7.918428 3.469817 10.538757 7.732039 48 H 6.095204 6.952794 4.188040 11.338024 6.996781 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380495 1.552108 0.000000 14 C 4.801649 2.546743 1.563647 0.000000 15 C 5.891899 3.919459 2.561059 1.535051 0.000000 16 C 5.455924 2.975741 2.527323 1.506669 2.481833 17 C 7.229027 4.805505 4.827542 3.916472 4.667651 18 C 6.667994 4.391122 4.281425 3.673975 4.351630 19 C 10.330506 8.961178 8.939247 8.924430 9.274596 20 C 7.366262 5.365353 5.294169 4.938757 5.488065 21 C 8.345224 6.398584 6.530832 6.145090 6.774869 22 C 9.214945 7.475289 7.596899 7.342410 7.890595 23 C 9.213399 7.668140 7.634506 7.542099 7.939732 24 C 8.334276 6.830318 6.609512 6.601389 6.880582 25 C 7.367927 5.636556 5.356550 5.241277 5.570699 26 C 3.313425 2.514658 1.525440 2.537089 3.000444 27 C 3.711280 3.579586 2.535115 3.621904 3.666179 28 C 4.379455 4.715226 3.805638 4.765443 4.658602 29 C 4.705256 5.072306 4.346934 5.118572 5.099421 30 C 4.392291 4.384548 3.843940 4.416956 4.642291 31 C 3.702374 3.103890 2.557425 3.121708 3.620392 32 H 3.128339 4.456548 5.220769 6.623069 7.623288 33 H 1.080487 2.867039 3.580547 4.883181 5.917526 34 H 4.326837 2.644621 1.931329 2.507980 3.107111 35 H 4.933353 2.744580 2.164614 1.092171 2.154603 36 H 8.153274 5.766484 5.886863 4.952380 5.664555 37 H 8.588709 6.547001 6.816543 6.306906 7.048965 38 H 10.049054 8.333758 8.556338 8.272494 8.869290 39 H 8.581155 7.288562 6.952875 7.078238 7.222973 40 H 6.822775 5.152584 4.643069 4.617553 4.797647 41 H 3.979970 3.821844 2.729825 3.865832 3.819175 42 H 5.535987 6.119007 5.429690 6.169035 6.063398 43 H 5.047533 5.061103 4.689136 5.087620 5.353329 44 H 2.737430 1.090178 2.183709 2.824578 4.234387 45 H 3.301969 1.089541 2.177438 2.730627 4.176342 46 H 6.050639 4.215427 2.777061 2.167138 1.091028 47 H 6.849809 4.714549 3.512396 2.173207 1.092111 48 H 5.885034 4.246415 2.832492 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718350 3.028920 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452563 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793822 24 C 5.540146 4.932866 3.762616 2.453797 2.418187 25 C 4.158404 3.753227 2.486497 3.719712 1.397670 26 C 3.869845 6.254708 5.768851 10.311385 6.779080 27 C 4.880529 7.249789 6.575023 10.562597 7.396996 28 C 6.130258 8.536178 7.923467 11.900651 8.774658 29 C 6.575740 8.987570 8.560701 12.938547 9.562236 30 C 5.867738 8.211902 7.964555 12.743814 9.100191 31 C 4.528018 6.853827 6.612096 11.496478 7.769606 32 H 6.742769 7.914517 7.011126 8.798168 7.081445 33 H 5.746387 7.658069 7.228181 11.255301 8.074460 34 H 2.474105 4.225374 3.211215 7.113468 3.810182 35 H 2.119766 4.262939 4.330783 9.802265 5.703120 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821507 2.743976 2.723855 4.582882 2.157278 38 H 6.860836 5.069337 4.645773 2.670526 3.401931 39 H 6.182213 5.870258 4.631731 2.672863 3.401049 40 H 3.778539 4.019620 2.684243 4.593211 2.146479 41 H 4.904323 7.156604 6.307587 9.811087 6.943519 42 H 7.639392 10.053116 9.636628 13.957836 10.632573 43 H 6.506230 8.763119 8.656874 13.628135 9.867356 44 H 3.400070 5.170441 5.022230 9.879291 6.135970 45 H 2.558894 3.943969 3.543064 8.124850 4.482527 46 H 2.770009 4.799537 4.202636 8.595144 5.103870 47 H 2.686105 4.466798 4.388923 9.434086 5.580481 48 H 3.436651 5.700049 5.408249 10.257248 6.537440 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042195 9.084500 9.045286 7.945181 6.735476 27 C 8.719934 9.630805 9.394181 8.181392 7.095201 28 C 10.100123 11.012927 10.754788 9.521520 8.457576 29 C 10.849755 11.861608 11.730245 10.552622 9.408173 30 C 10.321272 11.431537 11.461756 10.378837 9.147438 31 C 8.966263 10.098749 10.187348 9.154942 7.893506 32 H 7.840361 8.276833 8.007527 7.256982 6.763312 33 H 9.082924 10.036303 10.088901 9.190218 8.144463 34 H 5.130289 6.017338 5.859948 4.746443 3.564698 35 H 6.797623 8.066602 8.396720 7.543981 6.170924 36 H 2.929306 4.245969 5.259985 5.268296 4.272712 37 H 1.084137 2.132385 3.384096 3.865751 3.395237 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285355 9.081959 8.713672 7.448299 6.463001 42 H 11.926872 12.928196 12.768844 11.570999 10.447680 43 H 11.040677 12.203095 12.317369 11.281488 10.017631 44 H 7.090718 8.244587 8.557828 7.787038 6.556649 45 H 5.413403 6.511690 6.812640 6.099644 4.913843 46 H 6.457831 7.445100 7.323654 6.167775 4.937643 47 H 6.776726 7.932029 8.084701 7.119829 5.807996 48 H 7.837828 8.941686 8.944257 7.835610 6.553096 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660963 5.655520 6.493259 7.263036 7.268208 33 H 3.139882 3.619085 4.026093 4.049349 3.616188 34 H 3.201536 3.615002 4.998084 5.879700 5.637723 35 H 2.758636 4.033981 4.985814 5.040566 4.088532 36 H 7.308523 8.324964 9.605878 10.026599 9.206675 37 H 8.337279 9.154991 10.520299 11.155500 10.503024 38 H 10.059576 10.651285 12.034959 12.853453 12.376998 39 H 8.172574 8.225665 9.514334 10.638499 10.605607 40 H 5.921361 6.165191 7.505948 8.506548 8.338127 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726124 3.969156 4.899084 4.952544 4.021226 45 H 3.460110 4.490116 5.708636 6.124916 5.416837 46 H 3.319214 3.651116 4.734096 5.440792 5.224109 47 H 4.011040 4.727886 5.640800 5.965560 5.414586 48 H 2.674016 3.196301 3.933209 4.245562 3.861653 31 32 33 34 35 31 C 0.000000 32 H 6.516372 0.000000 33 H 3.128571 4.158445 0.000000 34 H 4.437025 4.934876 4.911530 0.000000 35 H 2.822057 7.124888 4.814839 3.506071 0.000000 36 H 7.851666 8.718854 8.589376 5.264570 5.207349 37 H 9.126904 8.298063 9.263226 5.657330 6.806059 38 H 11.029184 9.025823 10.875294 7.038955 8.934048 39 H 9.456510 7.310837 9.459524 5.028749 8.083667 40 H 7.142053 6.411508 7.557764 2.781593 5.630647 41 H 3.363022 5.300981 4.159878 3.175949 4.518451 42 H 3.383933 8.049156 4.813691 6.931872 6.047468 43 H 2.131760 8.058565 4.140097 6.556103 4.556133 44 H 2.785544 5.155753 2.705615 3.635895 2.578557 45 H 4.092611 4.583714 3.796951 2.550765 3.021610 46 H 4.245178 7.382249 6.227270 2.679901 3.059485 47 H 4.435595 8.574534 6.849001 3.916083 2.519361 48 H 3.077760 7.890639 5.746829 3.777882 2.474229 36 37 38 39 40 36 H 0.000000 37 H 2.318217 0.000000 38 H 4.710398 2.458444 0.000000 39 H 6.280022 4.949500 4.293819 0.000000 40 H 4.740666 4.289741 4.949693 2.472888 0.000000 41 H 8.232534 8.831826 10.124647 7.389879 5.487395 42 H 11.088045 12.237919 13.925115 11.616291 9.525966 43 H 9.708391 11.138153 13.116472 11.561523 9.251101 44 H 6.066293 7.098703 9.049550 8.302158 6.116801 45 H 4.852501 5.510539 7.327804 6.672178 4.604543 46 H 5.807946 6.890388 8.470655 6.393364 4.055642 47 H 5.354505 6.961463 8.862522 7.537748 5.147857 48 H 6.693432 8.112301 9.930206 8.103161 5.716237 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458670 5.951114 4.496254 0.000000 45 H 4.572977 7.182440 6.060084 1.771719 0.000000 46 H 3.492041 6.395916 6.057952 4.764045 4.401442 47 H 4.896173 6.880267 5.993625 4.925793 4.822369 48 H 3.557660 5.141870 4.557533 4.424712 4.739392 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308886 0.0724174 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5206326298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= -0.000015 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000046 0.000009 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2061. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2383 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1784. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2354 1321. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000405 -0.000000700 -0.000000623 2 9 0.000000060 -0.000000056 -0.000000152 3 9 0.000000716 0.000000799 0.000000362 4 8 0.000000349 0.000000184 0.000000080 5 7 -0.000000657 0.000000323 0.000000833 6 7 -0.000000311 0.000000219 0.000000267 7 7 -0.000000159 0.000000396 0.000000871 8 7 -0.000000191 0.000000036 -0.000000070 9 7 -0.000000399 -0.000000050 0.000000033 10 6 -0.000000521 0.000000555 0.000000889 11 6 -0.000000378 -0.000000266 0.000000270 12 6 -0.000000096 0.000000024 0.000000075 13 6 -0.000000110 0.000000102 0.000000116 14 6 0.000000342 0.000000001 -0.000000265 15 6 0.000000337 -0.000000052 -0.000000385 16 6 0.000000309 -0.000000478 -0.000000134 17 6 -0.000000074 -0.000000703 -0.000000550 18 6 0.000000030 -0.000000411 -0.000000536 19 6 -0.000000166 -0.000000394 0.000000232 20 6 -0.000000255 -0.000000335 -0.000000287 21 6 -0.000000397 -0.000000580 -0.000000350 22 6 -0.000000694 -0.000000402 -0.000000186 23 6 -0.000000251 -0.000000234 -0.000000097 24 6 -0.000000126 0.000000053 -0.000000247 25 6 -0.000000029 -0.000000083 -0.000000120 26 6 0.000000285 0.000000153 0.000000091 27 6 0.000000498 0.000000387 0.000000199 28 6 0.000000480 0.000000655 0.000000297 29 6 0.000000581 0.000000500 0.000000113 30 6 0.000000385 0.000000321 0.000000079 31 6 0.000000144 0.000000247 -0.000000042 32 1 -0.000000585 0.000000486 0.000000888 33 1 -0.000000292 0.000000359 0.000000375 34 1 0.000000129 0.000000124 0.000000037 35 1 0.000000117 -0.000000158 -0.000000300 36 1 -0.000000353 -0.000000800 -0.000000634 37 1 -0.000000511 -0.000000773 -0.000000333 38 1 -0.000000620 -0.000000647 -0.000000160 39 1 0.000000118 0.000000132 0.000000079 40 1 0.000000166 0.000000019 0.000000016 41 1 0.000000427 0.000000538 0.000000278 42 1 0.000000631 0.000000647 0.000000265 43 1 0.000000322 0.000000241 0.000000020 44 1 -0.000000269 -0.000000089 0.000000052 45 1 -0.000000407 -0.000000208 -0.000000019 46 1 0.000000614 0.000000083 -0.000000328 47 1 0.000000606 -0.000000193 -0.000000581 48 1 0.000000612 0.000000030 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000889 RMS 0.000000388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000725 RMS 0.000000141 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= 8.64D-12 DEPred=-3.29D-11 R=-2.62D-01 Trust test=-2.62D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-5.08348515D-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: 0.23464 0.76536 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003136 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 -0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 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-0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 -0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 -0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 -0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 -0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 -0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 -0.00000 0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.072645D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972949 7.928203 6.664836 2 9 0 -2.016157 10.804520 2.820274 3 9 0 2.344726 9.414223 -0.075982 4 8 0 1.087823 8.427465 4.442849 5 7 0 1.127872 11.183916 5.098869 6 7 0 2.113245 10.903742 5.981221 7 7 0 2.743712 12.571475 4.596192 8 7 0 -0.486055 7.382803 6.488527 9 7 0 3.760041 4.253325 12.002154 10 6 0 3.054936 11.759019 5.639450 11 6 0 1.526715 12.177235 4.283532 12 6 0 -0.105706 10.428691 5.104398 13 6 0 -0.056825 9.192875 4.166630 14 6 0 -1.345888 8.330526 4.365784 15 6 0 -1.351023 7.105474 3.440796 16 6 0 -1.469453 7.876122 5.796972 17 6 0 -2.189800 7.236959 8.030572 18 6 0 -0.870085 7.019975 7.764926 19 6 0 2.981402 4.724912 11.288180 20 6 0 0.124257 6.439271 8.684713 21 6 0 -0.111595 6.383516 10.062086 22 6 0 0.818870 5.820913 10.917630 23 6 0 2.013442 5.307994 10.404200 24 6 0 2.264008 5.367351 9.031249 25 6 0 1.324898 5.929137 8.183008 26 6 0 0.055932 9.654896 2.717220 27 6 0 1.166441 9.314374 1.949499 28 6 0 1.262910 9.758376 0.642231 29 6 0 0.289381 10.541633 0.048763 30 6 0 -0.823596 10.889376 0.803622 31 6 0 -0.916901 10.443663 2.108422 32 1 0 3.998578 11.804287 6.164306 33 1 0 0.904309 12.576070 3.495501 34 1 0 0.953506 8.014717 5.316067 35 1 0 -2.208348 8.957937 4.130503 36 1 0 -2.739665 7.013057 8.931714 37 1 0 -1.023523 6.799257 10.475485 38 1 0 0.630523 5.783496 11.984227 39 1 0 3.191743 4.971213 8.635014 40 1 0 1.514477 5.971094 7.117719 41 1 0 1.950164 8.707146 2.381131 42 1 0 0.405457 10.868377 -0.977350 43 1 0 -1.620074 11.499991 0.395495 44 1 0 -0.926491 11.086841 4.818671 45 1 0 -0.258421 10.105047 6.133490 46 1 0 -0.459445 6.501165 3.614693 47 1 0 -2.233433 6.489527 3.626990 48 1 0 -1.363295 7.411827 2.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895845 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655788 4.232946 4.793051 0.000000 5 N 5.465222 3.901391 5.602824 2.833724 0.000000 6 N 5.932161 5.201287 6.241951 3.090311 1.352036 7 N 7.649803 5.378882 5.653020 4.465233 2.188366 8 N 2.552095 5.244563 7.431876 2.784459 4.357106 9 N 9.344777 12.672392 13.210577 9.039208 10.129992 10 C 7.215398 5.880035 6.218411 4.049771 2.082438 11 C 6.631128 4.071537 5.225776 3.778728 1.345561 12 C 4.111993 3.001381 5.819803 2.422203 1.446413 13 C 4.042797 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993076 5.875739 2.436859 3.846912 15 C 3.701616 3.809250 5.599698 2.949532 5.052506 16 C 1.736779 4.211309 7.169750 2.945724 4.263208 17 C 1.719412 6.317028 9.540368 5.003186 5.931298 18 C 2.541085 6.331337 8.806093 4.104951 5.332738 19 C 8.190890 11.560392 12.310125 8.009563 9.135747 20 C 3.986165 7.617638 9.514757 4.782759 6.031350 21 C 4.702628 8.695772 10.862740 6.098536 7.015243 22 C 6.074934 9.921738 11.666174 6.984929 7.919297 23 C 6.761097 10.196342 11.260777 6.791581 7.966005 24 C 6.291549 9.298323 9.966210 5.639248 7.112443 25 C 4.977208 7.980659 9.022017 4.504068 6.096182 26 C 5.266808 2.371879 3.619182 2.355670 3.026419 27 C 6.425762 3.620458 2.345400 2.647562 3.662678 28 C 7.587082 4.073153 1.343353 4.030718 4.681029 29 C 7.825934 3.614677 2.347564 4.941176 5.159377 30 C 6.909566 2.344417 3.603893 4.791504 4.726958 31 C 5.596051 1.358424 4.058273 3.678794 3.697546 32 H 7.992293 6.954072 6.883954 4.779000 3.124255 33 H 6.832311 3.481874 4.982727 4.259351 2.135149 34 H 4.152554 4.778167 5.741803 0.975147 3.181415 35 H 2.840389 2.272334 6.215560 3.353163 4.125903 36 H 2.455738 7.228302 10.618626 6.066310 6.858907 37 H 4.426717 8.696534 11.380536 6.595569 7.263727 38 H 6.773529 10.779314 12.710992 8.004503 8.764704 39 H 7.115394 9.744788 9.815255 5.826354 7.440536 40 H 4.916541 7.368542 8.018341 3.656599 5.603457 41 H 6.572208 4.508162 2.587092 2.252229 3.767844 42 H 8.857836 4.504470 2.586076 5.983497 6.127143 43 H 7.341157 2.553453 4.504704 5.757969 5.456450 44 H 4.192053 2.293614 6.120142 3.357229 2.075655 45 H 3.519892 3.815271 6.768394 2.735859 2.038678 46 H 4.202085 4.644709 5.474520 2.605862 5.162414 47 H 3.441683 4.395129 6.574602 3.930899 5.958363 48 H 4.593700 3.481198 4.884391 3.352521 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405761 6.398020 0.000000 9 N 9.120944 11.183596 7.630402 0.000000 10 C 1.317228 1.358431 5.693050 9.864918 0.000000 11 C 2.201806 1.316914 5.647994 11.285088 2.085397 12 C 2.432743 3.601248 3.367182 10.032856 3.470694 13 C 3.305905 4.409362 2.975199 10.018136 4.293874 14 C 4.603984 5.896063 2.478615 10.050285 5.722241 15 C 5.734261 6.926685 3.180212 10.370852 6.775105 16 C 4.694268 6.421758 1.299494 8.886875 5.964210 17 C 6.013429 8.036889 2.302590 7.750880 7.326237 18 C 5.212054 7.342994 1.381418 6.859047 6.510144 19 C 8.191181 10.315414 6.490325 1.156906 9.021764 20 C 5.585378 7.821860 2.466975 5.385415 6.794279 21 C 6.483503 8.736110 3.729492 4.826090 7.647396 22 C 7.202686 9.446465 4.874349 3.504855 8.253501 23 C 7.133379 9.328688 5.087712 2.591600 8.087230 24 C 6.322738 8.473444 4.253272 3.507912 7.278962 25 C 5.496912 7.681077 2.874710 4.829508 6.591680 26 C 4.055349 4.388751 4.436093 11.362543 4.686235 27 C 4.435911 4.483467 5.202354 11.549755 4.812322 28 C 5.526278 5.073472 6.548390 12.868143 5.673283 29 C 6.217046 5.551857 7.214574 13.945317 6.355007 30 C 5.952543 5.471630 6.687910 13.800508 6.259755 31 C 4.938829 4.910873 5.360953 12.572987 5.474835 32 H 2.097375 2.149941 6.306075 9.547481 1.080732 33 H 3.230636 2.143582 6.153157 12.238726 3.144724 34 H 3.183377 4.948445 1.961202 8.168749 4.305855 35 H 5.087974 6.147961 3.317773 10.941569 6.150215 36 H 6.884299 8.930856 3.344343 7.699994 8.181721 37 H 6.847227 9.059617 4.065123 5.629829 8.038675 38 H 8.028167 10.253063 5.831573 3.483623 9.046593 39 H 6.587919 8.618400 4.893810 3.489406 7.420676 40 H 5.097172 7.171761 2.528030 5.643668 6.169147 41 H 4.220459 4.524296 4.955780 10.755290 4.599032 42 H 7.165159 6.279518 8.287542 14.949236 7.182968 43 H 6.744889 6.151144 7.440584 14.702869 7.030071 44 H 3.259608 3.965354 4.086845 10.966447 4.120348 45 H 2.507170 4.178440 2.754720 9.210424 3.736046 46 H 5.621554 6.933414 3.006147 9.654344 6.640449 47 H 6.627315 7.918423 3.469822 10.538771 7.732037 48 H 6.095215 6.952798 4.188051 11.338044 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380484 1.552108 0.000000 14 C 4.801643 2.546742 1.563646 0.000000 15 C 5.891888 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975748 2.527325 1.506669 2.481832 17 C 7.229047 4.805528 4.827550 3.916472 4.667642 18 C 6.667990 4.391131 4.281427 3.673976 4.351633 19 C 10.330457 8.961166 8.939239 8.924431 9.274612 20 C 7.366242 5.365354 5.294167 4.938757 5.488073 21 C 8.345234 6.398605 6.530842 6.145094 6.774871 22 C 9.214941 7.475302 7.596905 7.342413 7.890601 23 C 9.213358 7.668131 7.634500 7.542100 7.939746 24 C 8.334203 6.830290 6.609494 6.601387 6.880602 25 C 7.367860 5.636529 5.356532 5.241275 5.570718 26 C 3.313417 2.514659 1.525440 2.537088 3.000439 27 C 3.711264 3.579588 2.535115 3.621903 3.666174 28 C 4.379446 4.715228 3.805638 4.765441 4.658595 29 C 4.705259 5.072307 4.346935 5.118571 5.099412 30 C 4.392302 4.384549 3.843940 4.416956 4.642282 31 C 3.702383 3.103890 2.557425 3.121708 3.620385 32 H 3.128339 4.456548 5.220774 6.623066 7.623292 33 H 1.080486 2.867039 3.580531 4.883177 5.917511 34 H 4.326807 2.644619 1.931329 2.507984 3.107123 35 H 4.933355 2.744575 2.164613 1.092171 2.154604 36 H 8.153302 5.766510 5.886872 4.952379 5.664543 37 H 8.588751 6.547042 6.816565 6.306913 7.048962 38 H 10.049068 8.333782 8.556350 8.272498 8.869293 39 H 8.581053 7.288518 6.952847 7.078235 7.222998 40 H 6.822679 5.152536 4.643037 4.617549 4.797674 41 H 3.979943 3.821845 2.729824 3.865830 3.819173 42 H 5.535992 6.119009 5.429691 6.169034 6.063389 43 H 5.047552 5.061103 4.689136 5.087620 5.353319 44 H 2.737436 1.090178 2.183709 2.824583 4.234389 45 H 3.301973 1.089541 2.177439 2.730621 4.176340 46 H 6.050616 4.215427 2.777056 2.167137 1.091028 47 H 6.849802 4.714549 3.512396 2.173208 1.092111 48 H 5.885027 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718352 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198294 4.267479 1.434696 2.793822 24 C 5.540145 4.932869 3.762616 2.453798 2.418188 25 C 4.158403 3.753230 2.486497 3.719713 1.397670 26 C 3.869846 6.254714 5.768852 10.311376 6.779078 27 C 4.880528 7.249790 6.575020 10.562586 7.396991 28 C 6.130257 8.536178 7.923465 11.900640 8.774652 29 C 6.575740 8.987574 8.560702 12.938537 9.562232 30 C 5.867740 8.211911 7.964558 12.743806 9.100190 31 C 4.528022 6.853838 6.612100 11.496471 7.769606 32 H 6.742758 7.914510 7.011099 8.798085 7.081400 33 H 5.746392 7.658099 7.228184 11.255259 8.074448 34 H 2.474107 4.225377 3.211215 7.113460 3.810178 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490691 1.079139 2.203808 6.596904 2.931261 37 H 4.821511 2.743972 2.723856 4.582882 2.157279 38 H 6.860838 5.069335 4.645773 2.670527 3.401931 39 H 6.182211 5.870261 4.631731 2.672864 3.401049 40 H 3.778538 4.019625 2.684244 4.593211 2.146479 41 H 4.904319 7.156601 6.307582 9.811074 6.943511 42 H 7.639393 10.053120 9.636628 13.957826 10.632569 43 H 6.506233 8.763130 8.656878 13.628128 9.867357 44 H 3.400088 5.170479 5.022250 9.879288 6.135981 45 H 2.558896 3.943992 3.543075 8.124847 4.482533 46 H 2.770012 4.799533 4.202645 8.595168 5.103886 47 H 2.686100 4.466776 4.388918 9.434098 5.580483 48 H 3.436651 5.700040 5.408252 10.257267 6.537449 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042204 9.084505 9.045279 7.945162 6.735458 27 C 8.719940 9.630807 9.394172 8.181370 7.095179 28 C 10.100129 11.012930 10.754778 9.521498 8.457555 29 C 10.849763 11.861612 11.730237 10.552602 9.408154 30 C 10.321282 11.431543 11.461750 10.378820 9.147422 31 C 8.966275 10.098756 10.187343 9.154925 7.893491 32 H 7.840343 8.276799 8.007453 7.256875 6.763217 33 H 9.082941 10.036306 10.088867 9.190153 8.144405 34 H 5.130297 6.017342 5.859941 4.746423 3.564677 35 H 6.797624 8.066602 8.396718 7.543976 6.170919 36 H 2.929302 4.245968 5.259988 5.268301 4.272717 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285359 9.081959 8.713661 7.448275 6.462977 42 H 11.926880 12.928200 12.768836 11.570979 10.447661 43 H 11.040689 12.203103 12.317364 11.281472 10.017616 44 H 7.090749 8.244610 8.557828 7.787019 6.556632 45 H 5.413429 6.511709 6.812639 6.099624 4.913822 46 H 6.457842 7.445114 7.323677 6.167804 4.937671 47 H 6.776716 7.932025 8.084710 7.119850 5.808016 48 H 7.837833 8.941695 8.944274 7.835632 6.553116 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660984 5.655552 6.493300 7.263079 7.268243 33 H 3.139861 3.619047 4.026059 4.049331 3.616187 34 H 3.201536 3.615001 4.998082 5.879699 5.637723 35 H 2.758638 4.033983 4.985817 5.040570 4.088537 36 H 7.308530 8.324965 9.605879 10.026604 9.206685 37 H 8.337300 9.155009 10.520316 11.155520 10.503046 38 H 10.059588 10.651294 12.034968 12.853465 12.377011 39 H 8.172545 8.225631 9.514301 10.638468 10.605579 40 H 5.921330 6.165156 7.505914 8.506517 8.338100 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899077 4.952537 4.021219 45 H 3.460110 4.490120 5.708639 6.124917 5.416834 46 H 3.319200 3.651099 4.734075 5.440770 5.224091 47 H 4.011039 4.727883 5.640796 5.965557 5.414584 48 H 2.674017 3.196305 3.933209 4.245555 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516397 0.000000 33 H 3.128571 4.158445 0.000000 34 H 4.437025 4.934858 4.911499 0.000000 35 H 2.822061 7.124886 4.814846 3.506072 0.000000 36 H 7.851678 8.718850 8.589416 5.264573 5.207349 37 H 9.126928 8.298078 9.263276 5.657347 6.806064 38 H 11.029198 9.025808 10.875315 7.038964 8.934049 39 H 9.456484 7.310697 9.459429 5.028721 8.083661 40 H 7.142026 6.411388 7.557677 2.781552 5.630641 41 H 3.363022 5.301009 4.159832 3.175946 4.518452 42 H 3.383933 8.049204 4.813675 6.931871 6.047472 43 H 2.131760 8.058600 4.140109 6.556103 4.556138 44 H 2.785538 5.155751 2.705626 3.635896 2.578559 45 H 4.092607 4.583712 3.796957 2.550770 3.021594 46 H 4.245163 7.382250 6.227239 2.679915 3.059485 47 H 4.435594 8.574532 6.848994 3.916090 2.519365 48 H 3.077752 7.890658 5.746814 3.777900 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318206 0.000000 38 H 4.710395 2.458442 0.000000 39 H 6.280029 4.949500 4.293819 0.000000 40 H 4.740674 4.289742 4.949693 2.472886 0.000000 41 H 8.232531 8.831841 10.124654 7.389843 5.487356 42 H 11.088049 12.237939 13.925126 11.616259 9.525936 43 H 9.708404 11.138177 13.116486 11.561497 9.251077 44 H 6.066336 7.098756 9.049583 8.302123 6.116765 45 H 4.852528 5.510585 7.327833 6.672145 4.604503 46 H 5.807939 6.890393 8.470666 6.393399 4.055680 47 H 5.354479 6.961443 8.862512 7.537779 5.147892 48 H 6.693419 8.112300 9.930212 8.103189 5.716265 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951107 4.496247 0.000000 45 H 4.572983 7.182441 6.060079 1.771719 0.000000 46 H 3.492026 6.395894 6.057934 4.764045 4.401445 47 H 4.896170 6.880263 5.993623 4.925799 4.822364 48 H 3.557669 5.141862 4.557519 4.424710 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209087913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000002 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3165 1759. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1834. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000043 -0.000000572 -0.000000534 2 9 0.000000119 -0.000000054 -0.000000105 3 9 0.000000715 0.000000853 0.000000402 4 8 0.000000072 0.000000161 0.000000208 5 7 0.000000415 -0.000000793 -0.000000623 6 7 -0.000001070 0.000001319 0.000001659 7 7 -0.000000355 0.000000172 0.000000348 8 7 0.000000102 -0.000000168 -0.000000243 9 7 -0.000000405 -0.000000140 0.000000077 10 6 -0.000000238 -0.000000301 0.000000231 11 6 -0.000000849 0.000001446 0.000001536 12 6 -0.000000168 -0.000000383 -0.000000112 13 6 0.000000074 0.000000087 -0.000000049 14 6 0.000000142 -0.000000175 -0.000000288 15 6 0.000000562 -0.000000041 -0.000000379 16 6 0.000000087 -0.000000365 -0.000000437 17 6 -0.000000255 -0.000000635 -0.000000462 18 6 -0.000000160 -0.000000395 -0.000000381 19 6 -0.000000231 -0.000000269 0.000000115 20 6 -0.000000173 -0.000000365 -0.000000202 21 6 -0.000000394 -0.000000469 -0.000000331 22 6 -0.000000406 -0.000000483 -0.000000154 23 6 -0.000000383 -0.000000193 -0.000000102 24 6 -0.000000042 -0.000000108 -0.000000044 25 6 -0.000000126 -0.000000129 -0.000000092 26 6 0.000000168 0.000000228 0.000000038 27 6 0.000000390 0.000000509 0.000000189 28 6 0.000000542 0.000000586 0.000000271 29 6 0.000000527 0.000000552 0.000000230 30 6 0.000000375 0.000000280 0.000000028 31 6 0.000000229 0.000000057 0.000000035 32 1 -0.000000560 0.000000434 0.000000851 33 1 -0.000000261 0.000000256 0.000000538 34 1 0.000000070 0.000000136 0.000000034 35 1 0.000000167 -0.000000214 -0.000000362 36 1 -0.000000302 -0.000000778 -0.000000600 37 1 -0.000000515 -0.000000670 -0.000000392 38 1 -0.000000577 -0.000000601 -0.000000235 39 1 0.000000020 0.000000078 0.000000092 40 1 0.000000104 0.000000004 -0.000000102 41 1 0.000000441 0.000000548 0.000000244 42 1 0.000000638 0.000000656 0.000000240 43 1 0.000000352 0.000000219 -0.000000011 44 1 -0.000000229 -0.000000061 0.000000050 45 1 -0.000000276 -0.000000161 0.000000069 46 1 0.000000550 0.000000062 -0.000000325 47 1 0.000000542 -0.000000204 -0.000000587 48 1 0.000000617 0.000000083 -0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001659 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 0.000000774 RMS 0.000000114 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= -3.64D-12 DEPred=-1.07D-10 R= 3.39D-02 Trust test= 3.39D-02 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00232 0.00299 0.00360 0.00509 0.00792 Eigenvalues --- 0.01017 0.01224 0.01460 0.01641 0.01697 Eigenvalues --- 0.01828 0.01954 0.02017 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02226 0.02234 Eigenvalues --- 0.02238 0.02249 0.02254 0.02264 0.02278 Eigenvalues --- 0.02294 0.02303 0.02307 0.02324 0.02385 Eigenvalues --- 0.02518 0.02635 0.02852 0.03322 0.03590 Eigenvalues --- 0.04351 0.04796 0.05124 0.05455 0.05494 Eigenvalues --- 0.05622 0.05769 0.05996 0.06483 0.07071 Eigenvalues --- 0.07379 0.08258 0.09147 0.09549 0.12798 Eigenvalues --- 0.15626 0.15839 0.15919 0.15993 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16025 Eigenvalues --- 0.16036 0.16095 0.16855 0.17287 0.17684 Eigenvalues --- 0.19310 0.19868 0.21404 0.22041 0.22307 Eigenvalues --- 0.22677 0.23061 0.23381 0.23618 0.23908 Eigenvalues --- 0.24144 0.24673 0.24978 0.25001 0.25102 Eigenvalues --- 0.25322 0.25679 0.25898 0.26235 0.27003 Eigenvalues --- 0.28500 0.29005 0.29564 0.30608 0.31126 Eigenvalues --- 0.32882 0.34383 0.34461 0.34601 0.34728 Eigenvalues --- 0.34771 0.35034 0.35106 0.35369 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35634 0.35669 Eigenvalues --- 0.35883 0.35986 0.36105 0.36681 0.38065 Eigenvalues --- 0.39745 0.40367 0.40816 0.42699 0.42852 Eigenvalues --- 0.43417 0.44423 0.45848 0.46107 0.47015 Eigenvalues --- 0.47227 0.47302 0.47758 0.48054 0.48329 Eigenvalues --- 0.48436 0.49062 0.50436 0.52287 0.52482 Eigenvalues --- 0.53206 0.53982 0.55698 0.59828 0.63451 Eigenvalues --- 0.66656 1.24569 1.32370 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.98541713D-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: 0.87861 0.12139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28204 0.00000 -0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 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3.13918 D97 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D98 -3.13546 0.00000 -0.00000 -0.00000 -0.00000 -3.13546 D99 3.13864 -0.00000 -0.00000 -0.00000 -0.00000 3.13864 D100 0.00360 0.00000 -0.00000 -0.00000 -0.00000 0.00360 D101 -3.12467 0.00000 0.00000 0.00000 0.00000 -3.12467 D102 0.01280 0.00000 0.00000 0.00000 0.00000 0.01280 D103 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 -0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 -0.00000 -0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D109 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 -0.00000 0.00000 0.00000 0.00089 D111 0.00492 -0.00000 -0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 0.00000 -0.00000 0.00000 0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 -0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 -0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 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=-6.019903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972951 7.928193 6.664830 2 9 0 -2.016159 10.804519 2.820273 3 9 0 2.344728 9.414233 -0.075982 4 8 0 1.087820 8.427462 4.442846 5 7 0 1.127869 11.183910 5.098878 6 7 0 2.113233 10.903737 5.981240 7 7 0 2.743719 12.571459 4.596205 8 7 0 -0.486054 7.382801 6.488523 9 7 0 3.760046 4.253342 12.002157 10 6 0 3.054937 11.758998 5.639462 11 6 0 1.526715 12.177237 4.283552 12 6 0 -0.105711 10.428687 5.104397 13 6 0 -0.056827 9.192872 4.166627 14 6 0 -1.345890 8.330522 4.365779 15 6 0 -1.351025 7.105471 3.440790 16 6 0 -1.469454 7.876116 5.796966 17 6 0 -2.189800 7.236954 8.030567 18 6 0 -0.870084 7.019974 7.764921 19 6 0 2.981406 4.724925 11.288182 20 6 0 0.124259 6.439273 8.684710 21 6 0 -0.111585 6.383538 10.062084 22 6 0 0.818881 5.820938 10.917630 23 6 0 2.013445 5.308003 10.404200 24 6 0 2.264004 5.367342 9.031246 25 6 0 1.324893 5.929125 8.183004 26 6 0 0.055930 9.654895 2.717217 27 6 0 1.166440 9.314377 1.949497 28 6 0 1.262910 9.758382 0.642230 29 6 0 0.289381 10.541640 0.048763 30 6 0 -0.823597 10.889380 0.803622 31 6 0 -0.916903 10.443663 2.108420 32 1 0 3.998579 11.804256 6.164317 33 1 0 0.904311 12.576079 3.495523 34 1 0 0.953502 8.014715 5.316065 35 1 0 -2.208350 8.957932 4.130499 36 1 0 -2.739663 7.013050 8.931710 37 1 0 -1.023508 6.799292 10.475483 38 1 0 0.630539 5.783536 11.984229 39 1 0 3.191734 4.971191 8.635011 40 1 0 1.514467 5.971068 7.117714 41 1 0 1.950163 8.707149 2.381129 42 1 0 0.405459 10.868387 -0.977349 43 1 0 -1.620075 11.499995 0.395495 44 1 0 -0.926493 11.086839 4.818668 45 1 0 -0.258431 10.105040 6.133488 46 1 0 -0.459446 6.501162 3.614685 47 1 0 -2.233434 6.489524 3.626983 48 1 0 -1.363296 7.411826 2.393478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895847 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655786 4.232946 4.793052 0.000000 5 N 5.465219 3.901396 5.602828 2.833723 0.000000 6 N 5.932151 5.201292 6.241967 3.090318 1.352036 7 N 7.649800 5.378890 5.653018 4.465225 2.188366 8 N 2.552095 5.244561 7.431875 2.784455 4.357096 9 N 9.344776 12.672389 13.210577 9.039206 10.129975 10 C 7.215391 5.880040 6.218410 4.049762 2.082438 11 C 6.631127 4.071548 5.225790 3.778733 1.345561 12 C 4.111992 3.001381 5.819802 2.422203 1.446413 13 C 4.042797 2.872117 4.880184 1.404410 2.497365 14 C 2.845142 2.993077 5.875741 2.436859 3.846913 15 C 3.701615 3.809251 5.599701 2.949532 5.052508 16 C 1.736779 4.211310 7.169750 2.945721 4.263205 17 C 1.719412 6.317027 9.540368 5.003183 5.931289 18 C 2.541085 6.331336 8.806092 4.104947 5.332726 19 C 8.190890 11.560389 12.310125 8.009560 9.135730 20 C 3.986164 7.617636 9.514756 4.782755 6.031335 21 C 4.702628 8.695763 10.862733 6.098527 7.015215 22 C 6.074934 9.921730 11.666169 6.984921 7.919269 23 C 6.761096 10.196339 11.260776 6.791578 7.965988 24 C 6.291548 9.298326 9.966215 5.639251 7.112439 25 C 4.977207 7.980663 9.022022 4.504072 6.096180 26 C 5.266808 2.371879 3.619181 2.355671 3.026425 27 C 6.425762 3.620458 2.345400 2.647563 3.662682 28 C 7.587083 4.073153 1.343353 4.030719 4.681034 29 C 7.825935 3.614677 2.347564 4.941177 5.159383 30 C 6.909567 2.344417 3.603893 4.791504 4.726965 31 C 5.596052 1.358424 4.058273 3.678795 3.697553 32 H 7.992284 6.954077 6.883950 4.778988 3.124255 33 H 6.832314 3.481887 4.982742 4.259357 2.135149 34 H 4.152552 4.778166 5.741805 0.975147 3.181411 35 H 2.840389 2.272336 6.215562 3.353162 4.125905 36 H 2.455739 7.228302 10.618626 6.066307 6.858897 37 H 4.426717 8.696519 11.380525 6.595555 7.263689 38 H 6.773529 10.779302 12.710983 8.004492 8.764669 39 H 7.115393 9.744796 9.815266 5.826363 7.440541 40 H 4.916540 7.368552 8.018352 3.656612 5.603470 41 H 6.572208 4.508162 2.587091 2.252230 3.767847 42 H 8.857837 4.504470 2.586076 5.983498 6.127149 43 H 7.341158 2.553453 4.504704 5.757970 5.456456 44 H 4.192057 2.293613 6.120138 3.357229 2.075655 45 H 3.519886 3.815268 6.768395 2.735860 2.038678 46 H 4.202084 4.644710 5.474523 2.605862 5.162415 47 H 3.441681 4.395130 6.574606 3.930899 5.958364 48 H 4.593699 3.481199 4.884394 3.352521 5.268179 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405748 6.398006 0.000000 9 N 9.120920 11.183564 7.630403 0.000000 10 C 1.317228 1.358431 5.693033 9.864884 0.000000 11 C 2.201806 1.316914 5.647987 11.285067 2.085397 12 C 2.432743 3.601248 3.367177 10.032848 3.470694 13 C 3.305910 4.409360 2.975196 10.018134 4.293870 14 C 4.603985 5.896062 2.478615 10.050286 5.722236 15 C 5.734265 6.926683 3.180214 10.370858 6.775099 16 C 4.694262 6.421752 1.299494 8.886875 5.964201 17 C 6.013413 8.036878 2.302590 7.750879 7.326222 18 C 5.212036 7.342978 1.381418 6.859047 6.510124 19 C 8.191158 10.315383 6.490325 1.156906 9.021730 20 C 5.585356 7.821838 2.466975 5.385415 6.794253 21 C 6.483464 8.736073 3.729490 4.826090 7.647354 22 C 7.202648 9.446426 4.874348 3.504855 8.253458 23 C 7.133356 9.328660 5.087712 2.591600 8.087197 24 C 6.322732 8.473430 4.253274 3.507912 7.278945 25 C 5.496909 7.681067 2.874713 4.829508 6.591667 26 C 4.055360 4.388753 4.436091 11.362542 4.686235 27 C 4.435925 4.483465 5.202353 11.549754 4.812321 28 C 5.526293 5.073472 6.548389 12.868142 5.673284 29 C 6.217060 5.551863 7.214573 13.945316 6.355012 30 C 5.952555 5.471639 6.687909 13.800506 6.259761 31 C 4.938839 4.910881 5.360952 12.572985 5.474840 32 H 2.097375 2.149941 6.306054 9.547438 1.080732 33 H 3.230636 2.143582 6.153154 12.238709 3.144724 34 H 3.183376 4.948434 1.961198 8.168748 4.305841 35 H 5.087974 6.147963 3.317773 10.941569 6.150214 36 H 6.884280 8.930845 3.344343 7.699991 8.181705 37 H 6.847177 9.059571 4.065119 5.629830 8.038625 38 H 8.028120 10.253015 5.831570 3.483623 9.046541 39 H 6.587925 8.618395 4.893813 3.489406 7.420670 40 H 5.097187 7.171766 2.528035 5.643668 6.169150 41 H 4.220473 4.524289 4.955778 10.755290 4.599026 42 H 7.165173 6.279524 8.287541 14.949235 7.182973 43 H 6.744899 6.151155 7.440583 14.702867 7.030079 44 H 3.259606 3.965356 4.086844 10.966441 4.120350 45 H 2.507167 4.178441 2.754713 9.210418 3.736047 46 H 5.621560 6.933410 3.006150 9.654351 6.640441 47 H 6.627316 7.918421 3.469826 10.538779 7.732031 48 H 6.095222 6.952798 4.188053 11.338049 6.996792 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380490 1.552108 0.000000 14 C 4.801649 2.546742 1.563646 0.000000 15 C 5.891897 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975746 2.527324 1.506669 2.481832 17 C 7.229039 4.805524 4.827548 3.916472 4.667643 18 C 6.667979 4.391125 4.281425 3.673976 4.351635 19 C 10.330437 8.961159 8.939237 8.924432 9.274617 20 C 7.366227 5.365347 5.294164 4.938758 5.488077 21 C 8.345203 6.398588 6.530833 6.145092 6.774876 22 C 9.214910 7.475286 7.596898 7.342411 7.890606 23 C 9.213339 7.668124 7.634498 7.542101 7.939750 24 C 8.334199 6.830293 6.609498 6.601390 6.880606 25 C 7.367860 5.636533 5.356536 5.241278 5.570720 26 C 3.313431 2.514659 1.525440 2.537089 3.000440 27 C 3.711278 3.579588 2.535115 3.621904 3.666176 28 C 4.379461 4.715227 3.805638 4.765442 4.658597 29 C 4.705275 5.072307 4.346934 5.118572 5.099415 30 C 4.392318 4.384549 3.843940 4.416957 4.642284 31 C 3.702397 3.103890 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220768 6.623059 7.623283 33 H 1.080486 2.867040 3.580539 4.883186 5.917524 34 H 4.326806 2.644616 1.931328 2.507983 3.107125 35 H 4.933362 2.744574 2.164613 1.092171 2.154604 36 H 8.153292 5.766506 5.886871 4.952379 5.664544 37 H 8.588710 6.547016 6.816551 6.306907 7.048966 38 H 10.049028 8.333761 8.556339 8.272496 8.869299 39 H 8.581060 7.288527 6.952856 7.078240 7.223001 40 H 6.822695 5.152551 4.643049 4.617555 4.797675 41 H 3.979954 3.821845 2.729825 3.865831 3.819175 42 H 5.536008 6.119008 5.429691 6.169035 6.063391 43 H 5.047567 5.061103 4.689136 5.087621 5.353321 44 H 2.737434 1.090178 2.183709 2.824585 4.234391 45 H 3.301971 1.089541 2.177438 2.730618 4.176338 46 H 6.050625 4.215427 2.777057 2.167137 1.091028 47 H 6.849810 4.714548 3.512396 2.173208 1.092111 48 H 5.885039 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718350 3.028920 2.501465 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453798 2.418188 25 C 4.158404 3.753228 2.486497 3.719713 1.397670 26 C 3.869846 6.254713 5.768850 10.311375 6.779075 27 C 4.880528 7.249789 6.575019 10.562585 7.396989 28 C 6.130257 8.536178 7.923464 11.900639 8.774651 29 C 6.575741 8.987574 8.560701 12.938536 9.562231 30 C 5.867741 8.211910 7.964556 12.743804 9.100189 31 C 4.528022 6.853837 6.612099 11.496469 7.769604 32 H 6.742746 7.914492 7.011075 8.798043 7.081368 33 H 5.746395 7.658095 7.228178 11.255242 8.074437 34 H 2.474105 4.225374 3.211211 7.113458 3.810175 35 H 2.119766 4.262939 4.330781 9.802262 5.703118 36 H 3.490692 1.079139 2.203808 6.596902 2.931259 37 H 4.821508 2.743975 2.723855 4.582882 2.157278 38 H 6.860836 5.069336 4.645772 2.670527 3.401931 39 H 6.182213 5.870259 4.631731 2.672864 3.401049 40 H 3.778540 4.019622 2.684244 4.593211 2.146479 41 H 4.904319 7.156600 6.307581 9.811074 6.943509 42 H 7.639393 10.053120 9.636627 13.957824 10.632568 43 H 6.506234 8.763130 8.656877 13.628126 9.867355 44 H 3.400090 5.170479 5.022249 9.879283 6.135978 45 H 2.558891 3.943984 3.543067 8.124841 4.482525 46 H 2.770012 4.799534 4.202648 8.595175 5.103890 47 H 2.686100 4.466779 4.388922 9.434105 5.580488 48 H 3.436651 5.700041 5.408254 10.257272 6.537452 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042196 9.084498 9.045277 7.945166 6.735462 27 C 8.719933 9.630801 9.394171 8.181375 7.095184 28 C 10.100122 11.012923 10.754777 9.521503 8.457560 29 C 10.849756 11.861605 11.730236 10.552606 9.408159 30 C 10.321274 11.431536 11.461748 10.378824 9.147427 31 C 8.966266 10.098748 10.187341 9.154929 7.893496 32 H 7.840295 8.276749 8.007413 7.256852 6.763199 33 H 9.082915 10.036280 10.088852 9.190152 8.144407 34 H 5.130288 6.017335 5.859939 4.746427 3.564682 35 H 6.797620 8.066599 8.396717 7.543979 6.170922 36 H 2.929305 4.245968 5.259986 5.268297 4.272713 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285352 9.081953 8.713660 7.448280 6.462982 42 H 11.926872 12.928193 12.768835 11.570983 10.447666 43 H 11.040681 12.203095 12.317362 11.281476 10.017621 44 H 7.090735 8.244597 8.557823 7.787023 6.556638 45 H 5.413410 6.511693 6.812632 6.099628 4.913827 46 H 6.457848 7.445121 7.323683 6.167809 4.937674 47 H 6.776726 7.932035 8.084717 7.119853 5.808018 48 H 7.837836 8.941700 8.944278 7.835636 6.553119 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660983 5.655548 6.493299 7.263082 7.268249 33 H 3.139877 3.619062 4.026076 4.049350 3.616207 34 H 3.201536 3.615002 4.998084 5.879700 5.637723 35 H 2.758639 4.033984 4.985819 5.040571 4.088538 36 H 7.308529 8.324965 9.605879 10.026605 9.206685 37 H 8.337286 9.154996 10.520304 11.155507 10.503032 38 H 10.059577 10.651284 12.034959 12.853454 12.377000 39 H 8.172554 8.225641 9.514311 10.638478 10.605588 40 H 5.921341 6.165168 7.505926 8.506529 8.338111 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969147 4.899073 4.952533 4.021216 45 H 3.460110 4.490121 5.708640 6.124916 5.416833 46 H 3.319201 3.651101 4.734077 5.440773 5.224093 47 H 4.011040 4.727885 5.640799 5.965560 5.414586 48 H 2.674018 3.196308 3.933212 4.245559 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516401 0.000000 33 H 3.128590 4.158445 0.000000 34 H 4.437025 4.934841 4.911501 0.000000 35 H 2.822062 7.124882 4.814856 3.506071 0.000000 36 H 7.851677 8.718832 8.589410 5.264570 5.207349 37 H 9.126914 8.298023 9.263239 5.657333 6.806057 38 H 11.029187 9.025749 10.875280 7.038954 8.934045 39 H 9.456492 7.310684 9.459438 5.028730 8.083665 40 H 7.142037 6.411386 7.557694 2.781567 5.630646 41 H 3.363022 5.301000 4.159844 3.175948 4.518453 42 H 3.383933 8.049208 4.813694 6.931872 6.047474 43 H 2.131760 8.058608 4.140128 6.556103 4.556139 44 H 2.785536 5.155754 2.705623 3.635895 2.578561 45 H 4.092606 4.583713 3.796955 2.550769 3.021590 46 H 4.245164 7.382238 6.227252 2.679918 3.059485 47 H 4.435595 8.574523 6.849006 3.916091 2.519365 48 H 3.077753 7.890651 5.746830 3.777902 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318215 0.000000 38 H 4.710397 2.458443 0.000000 39 H 6.280023 4.949500 4.293819 0.000000 40 H 4.740668 4.289742 4.949693 2.472887 0.000000 41 H 8.232530 8.831829 10.124646 7.389853 5.487368 42 H 11.088050 12.237926 13.925116 11.616269 9.525947 43 H 9.708404 11.138163 13.116475 11.561506 9.251087 44 H 6.066337 7.098734 9.049565 8.302133 6.116781 45 H 4.852520 5.510556 7.327812 6.672155 4.604519 46 H 5.807940 6.890399 8.470674 6.393403 4.055680 47 H 5.354482 6.961454 8.862524 7.537781 5.147889 48 H 6.693421 8.112303 9.930217 8.103193 5.716267 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458662 5.951103 4.496245 0.000000 45 H 4.572985 7.182440 6.060078 1.771719 0.000000 46 H 3.492028 6.395897 6.057936 4.764047 4.401444 47 H 4.896172 6.880267 5.993625 4.925801 4.822361 48 H 3.557672 5.141866 4.557521 4.424710 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5211229700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000023 0.000001 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1334 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2437 621. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000006 -0.000000599 -0.000000543 2 9 0.000000056 -0.000000121 -0.000000120 3 9 0.000000693 0.000000833 0.000000400 4 8 0.000000226 0.000000300 -0.000000003 5 7 -0.000001299 0.000001379 0.000001698 6 7 0.000000464 -0.000001426 -0.000001168 7 7 -0.000000674 0.000000925 0.000001395 8 7 -0.000000008 -0.000000348 -0.000000283 9 7 -0.000000347 -0.000000209 0.000000123 10 6 -0.000000889 0.000001302 0.000001448 11 6 0.000000524 -0.000001226 -0.000000796 12 6 -0.000000399 0.000000377 0.000000457 13 6 0.000000342 0.000000141 0.000000002 14 6 0.000000131 -0.000000160 -0.000000251 15 6 0.000000520 -0.000000003 -0.000000422 16 6 -0.000000099 -0.000000171 -0.000000328 17 6 -0.000000243 -0.000000617 -0.000000525 18 6 -0.000000181 -0.000000372 -0.000000224 19 6 -0.000000506 -0.000000054 -0.000000136 20 6 -0.000000188 -0.000000343 -0.000000246 21 6 -0.000000386 -0.000000590 -0.000000191 22 6 -0.000000376 -0.000000545 -0.000000238 23 6 -0.000000238 -0.000000293 -0.000000034 24 6 -0.000000069 -0.000000060 0.000000120 25 6 0.000000053 -0.000000109 -0.000000101 26 6 0.000000282 0.000000280 0.000000105 27 6 0.000000408 0.000000469 0.000000208 28 6 0.000000604 0.000000605 0.000000231 29 6 0.000000496 0.000000521 0.000000206 30 6 0.000000366 0.000000290 0.000000055 31 6 0.000000270 0.000000200 0.000000024 32 1 -0.000000623 0.000000494 0.000000910 33 1 -0.000000345 0.000000252 0.000000405 34 1 0.000000107 0.000000061 0.000000090 35 1 0.000000137 -0.000000248 -0.000000350 36 1 -0.000000304 -0.000000797 -0.000000626 37 1 -0.000000536 -0.000000732 -0.000000384 38 1 -0.000000625 -0.000000644 -0.000000265 39 1 0.000000022 0.000000152 0.000000081 40 1 0.000000132 0.000000053 -0.000000093 41 1 0.000000443 0.000000530 0.000000271 42 1 0.000000640 0.000000639 0.000000233 43 1 0.000000335 0.000000218 0.000000002 44 1 -0.000000335 -0.000000163 0.000000066 45 1 -0.000000362 -0.000000155 0.000000073 46 1 0.000000578 0.000000070 -0.000000314 47 1 0.000000583 -0.000000171 -0.000000589 48 1 0.000000626 0.000000064 -0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001698 RMS 0.000000512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001138 RMS 0.000000167 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 185 244 DE= 4.09D-12 DEPred=-6.02D-11 R=-6.80D-02 Trust test=-6.80D-02 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00232 0.00300 0.00367 0.00531 0.00792 Eigenvalues --- 0.01017 0.01219 0.01468 0.01644 0.01693 Eigenvalues --- 0.01828 0.01953 0.02018 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02234 Eigenvalues --- 0.02238 0.02249 0.02256 0.02264 0.02277 Eigenvalues --- 0.02295 0.02302 0.02315 0.02328 0.02508 Eigenvalues --- 0.02609 0.02827 0.03302 0.03587 0.04346 Eigenvalues --- 0.04786 0.05122 0.05284 0.05491 0.05591 Eigenvalues --- 0.05713 0.05959 0.06406 0.06696 0.07085 Eigenvalues --- 0.07492 0.08258 0.09151 0.09579 0.12797 Eigenvalues --- 0.15626 0.15840 0.15920 0.15995 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16026 Eigenvalues --- 0.16035 0.16092 0.16851 0.17292 0.17687 Eigenvalues --- 0.19337 0.19919 0.21406 0.22041 0.22312 Eigenvalues --- 0.22803 0.23090 0.23416 0.23660 0.23905 Eigenvalues --- 0.24144 0.24674 0.24979 0.25001 0.25104 Eigenvalues --- 0.25323 0.25681 0.25898 0.26238 0.27007 Eigenvalues --- 0.28565 0.29005 0.29566 0.30631 0.31129 Eigenvalues --- 0.32885 0.34379 0.34462 0.34601 0.34727 Eigenvalues --- 0.34770 0.35029 0.35109 0.35371 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35632 0.35669 Eigenvalues --- 0.35881 0.35985 0.36104 0.36689 0.38105 Eigenvalues --- 0.39742 0.40460 0.40818 0.42716 0.42855 Eigenvalues --- 0.43424 0.44419 0.45858 0.46107 0.47015 Eigenvalues --- 0.47225 0.47300 0.47758 0.48054 0.48328 Eigenvalues --- 0.48438 0.49064 0.50448 0.52293 0.52492 Eigenvalues --- 0.53206 0.53981 0.55697 0.59829 0.63423 Eigenvalues --- 0.66631 1.22037 1.31600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-5.54350690D-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= 2.32084601D-03 Quartic linear search produced a step of -0.46872. Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 -0.00000 0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 -0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 -0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 -0.00000 0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 0.00000 -0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 0.00000 -0.00000 0.00000 1.96173 A9 2.00845 -0.00000 -0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 -0.00000 0.00000 0.00000 1.92950 A13 2.14561 -0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 0.00000 -0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A17 1.85277 0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92414 0.00000 -0.00000 0.00000 0.00000 1.92415 A19 1.91619 0.00000 0.00000 -0.00000 0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 0.00000 -0.00000 -0.00000 -0.00000 1.91267 A26 1.92729 -0.00000 -0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 -0.00000 0.00000 -0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 -0.00000 0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 -0.00000 -0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 -0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 0.00000 0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 -0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 0.00000 -0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 0.00000 0.00000 -0.00000 0.00000 1.88901 A39 1.98293 -0.00000 -0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 -0.00000 0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 0.00000 -0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 0.00000 -0.00000 0.00000 1.92843 A43 2.11136 0.00000 -0.00000 0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 -0.00000 0.00000 2.24314 A45 1.99026 -0.00000 -0.00000 0.00000 -0.00000 1.99026 A46 2.08586 0.00000 -0.00000 0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 -0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 0.00000 -0.00000 2.07584 A51 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 0.00000 0.00000 -0.00000 0.00000 2.09684 A53 2.07811 0.00000 -0.00000 0.00000 -0.00000 2.07811 A54 2.09074 0.00000 0.00000 -0.00000 0.00000 2.09074 A55 2.10104 -0.00000 -0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A57 2.09373 -0.00000 0.00000 -0.00000 0.00000 2.09373 A58 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0.00000 -0.00000 2.09652 A77 2.12373 0.00000 0.00000 -0.00000 0.00000 2.12373 A78 2.07881 -0.00000 -0.00000 0.00000 0.00000 2.07881 A79 2.12401 0.00000 0.00000 0.00000 0.00000 2.12401 A80 2.08037 -0.00000 -0.00000 -0.00000 -0.00000 2.08037 A81 2.07909 -0.00000 0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 0.00000 -0.00000 0.00000 0.00000 2.05299 A83 2.15110 -0.00000 0.00000 0.00000 0.00000 2.15110 A84 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 A85 3.14369 0.00000 0.00000 -0.00000 0.00000 3.14369 D1 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D2 3.11414 -0.00000 -0.00000 -0.00000 -0.00000 3.11414 D3 0.00716 0.00000 -0.00000 0.00000 0.00000 0.00716 D4 -3.11223 0.00000 -0.00000 0.00000 0.00000 -3.11223 D5 1.22001 0.00000 0.00000 -0.00000 -0.00000 1.22001 D6 -0.89178 -0.00000 0.00000 -0.00000 -0.00000 -0.89178 D7 -2.98790 0.00000 0.00000 -0.00000 -0.00000 -2.98791 D8 0.00232 0.00000 0.00001 0.00000 0.00002 0.00233 D9 3.11246 0.00000 0.00001 0.00000 0.00001 3.11247 D10 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.197078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972953 7.928184 6.664828 2 9 0 -2.016160 10.804520 2.820273 3 9 0 2.344723 9.414227 -0.075985 4 8 0 1.087821 8.427464 4.442846 5 7 0 1.127873 11.183908 5.098878 6 7 0 2.113235 10.903731 5.981242 7 7 0 2.743727 12.571457 4.596215 8 7 0 -0.486054 7.382806 6.488524 9 7 0 3.760048 4.253345 12.002156 10 6 0 3.054938 11.758997 5.639474 11 6 0 1.526726 12.177230 4.283550 12 6 0 -0.105709 10.428690 5.104396 13 6 0 -0.056828 9.192874 4.166627 14 6 0 -1.345890 8.330526 4.365780 15 6 0 -1.351028 7.105476 3.440790 16 6 0 -1.469455 7.876118 5.796967 17 6 0 -2.189802 7.236944 8.030564 18 6 0 -0.870084 7.019973 7.764921 19 6 0 2.981408 4.724929 11.288182 20 6 0 0.124260 6.439274 8.684710 21 6 0 -0.111586 6.383535 10.062084 22 6 0 0.818880 5.820936 10.917630 23 6 0 2.013447 5.308006 10.404200 24 6 0 2.264008 5.367349 9.031247 25 6 0 1.324896 5.929130 8.183004 26 6 0 0.055929 9.654896 2.717216 27 6 0 1.166438 9.314376 1.949496 28 6 0 1.262907 9.758379 0.642227 29 6 0 0.289377 10.541636 0.048760 30 6 0 -0.823600 10.889378 0.803620 31 6 0 -0.916904 10.443664 2.108419 32 1 0 3.998577 11.804257 6.164335 33 1 0 0.904328 12.576071 3.495516 34 1 0 0.953505 8.014719 5.316065 35 1 0 -2.208350 8.957937 4.130502 36 1 0 -2.739667 7.013035 8.931705 37 1 0 -1.023511 6.799285 10.475482 38 1 0 0.630537 5.783531 11.984228 39 1 0 3.191740 4.971202 8.635012 40 1 0 1.514472 5.971076 7.117715 41 1 0 1.950161 8.707148 2.381127 42 1 0 0.405454 10.868381 -0.977352 43 1 0 -1.620078 11.499993 0.395493 44 1 0 -0.926488 11.086845 4.818663 45 1 0 -0.258435 10.105045 6.133486 46 1 0 -0.459450 6.501165 3.614684 47 1 0 -2.233438 6.489529 3.626983 48 1 0 -1.363301 7.411831 2.393478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895852 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655789 4.232946 4.793051 0.000000 5 N 5.465228 3.901400 5.602830 2.833719 0.000000 6 N 5.932156 5.201295 6.241971 3.090313 1.352036 7 N 7.649809 5.378899 5.653031 4.465224 2.188366 8 N 2.552095 5.244561 7.431874 2.784456 4.357092 9 N 9.344776 12.672390 13.210578 9.039206 10.129970 10 C 7.215397 5.880047 6.218426 4.049763 2.082438 11 C 6.631138 4.071554 5.225787 3.778724 1.345561 12 C 4.112002 3.001381 5.819802 2.422203 1.446413 13 C 4.042801 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993076 5.875740 2.436860 3.846911 15 C 3.701609 3.809248 5.599698 2.949534 5.052506 16 C 1.736779 4.211311 7.169749 2.945723 4.263205 17 C 1.719412 6.317032 9.540368 5.003186 5.931296 18 C 2.541085 6.331337 8.806092 4.104949 5.332727 19 C 8.190889 11.560389 12.310125 8.009561 9.135726 20 C 3.986165 7.617637 9.514756 4.782757 6.031333 21 C 4.702628 8.695765 10.862734 6.098529 7.015215 22 C 6.074934 9.921731 11.666170 6.984923 7.919269 23 C 6.761096 10.196340 11.260776 6.791579 7.965984 24 C 6.291548 9.298326 9.966214 5.639251 7.112432 25 C 4.977207 7.980662 9.022021 4.504072 6.096174 26 C 5.266811 2.371879 3.619182 2.355671 3.026426 27 C 6.425764 3.620458 2.345400 2.647562 3.662683 28 C 7.587083 4.073153 1.343353 4.030718 4.681037 29 C 7.825936 3.614677 2.347564 4.941176 5.159388 30 C 6.909569 2.344417 3.603893 4.791504 4.726969 31 C 5.596055 1.358424 4.058273 3.678795 3.697556 32 H 7.992288 6.954084 6.883972 4.778991 3.124255 33 H 6.832327 3.481895 4.982732 4.259348 2.135149 34 H 4.152556 4.778167 5.741805 0.975147 3.181404 35 H 2.840390 2.272335 6.215562 3.353163 4.125904 36 H 2.455739 7.228307 10.618626 6.066310 6.858907 37 H 4.426718 8.696522 11.380527 6.595558 7.263693 38 H 6.773529 10.779305 12.710985 8.004495 8.764671 39 H 7.115392 9.744794 9.815263 5.826361 7.440531 40 H 4.916540 7.368551 8.018349 3.656610 5.603461 41 H 6.572209 4.508162 2.587091 2.252229 3.767846 42 H 8.857838 4.504470 2.586076 5.983498 6.127154 43 H 7.341161 2.553453 4.504704 5.757969 5.456462 44 H 4.192073 2.293612 6.120135 3.357229 2.075655 45 H 3.519895 3.815265 6.768397 2.735863 2.038678 46 H 4.202078 4.644707 5.474519 2.605864 5.162413 47 H 3.441672 4.395127 6.574602 3.930901 5.958362 48 H 4.593694 3.481195 4.884392 3.352523 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405741 6.398001 0.000000 9 N 9.120912 11.183553 7.630403 0.000000 10 C 1.317228 1.358431 5.693027 9.864873 0.000000 11 C 2.201806 1.316914 5.647982 11.285059 2.085397 12 C 2.432743 3.601248 3.367177 10.032849 3.470694 13 C 3.305908 4.409362 2.975196 10.018134 4.293873 14 C 4.603982 5.896063 2.478615 10.050286 5.722237 15 C 5.734262 6.926686 3.180217 10.370861 6.775102 16 C 4.694259 6.421753 1.299494 8.886875 5.964200 17 C 6.013416 8.036883 2.302590 7.750879 7.326225 18 C 5.212033 7.342977 1.381418 6.859046 6.510121 19 C 8.191150 10.315373 6.490325 1.156906 9.021720 20 C 5.585350 7.821833 2.466975 5.385415 6.794247 21 C 6.483461 8.736070 3.729490 4.826090 7.647349 22 C 7.202645 9.446421 4.874348 3.504855 8.253451 23 C 7.133348 9.328651 5.087712 2.591600 8.087188 24 C 6.322720 8.473418 4.253275 3.507912 7.278933 25 C 5.496898 7.681057 2.874713 4.829508 6.591657 26 C 4.055361 4.388760 4.436091 11.362542 4.686244 27 C 4.435927 4.483474 5.202352 11.549754 4.812333 28 C 5.526297 5.073485 6.548389 12.868143 5.673299 29 C 6.217066 5.551878 7.214573 13.945316 6.355027 30 C 5.952560 5.471652 6.687909 13.800506 6.259774 31 C 4.938842 4.910891 5.360952 12.572985 5.474850 32 H 2.097376 2.149941 6.306048 9.547425 1.080732 33 H 3.230636 2.143582 6.153151 12.238702 3.144724 34 H 3.183367 4.948428 1.961200 8.168748 4.305837 35 H 5.087971 6.147965 3.317772 10.941568 6.150214 36 H 6.884286 8.930853 3.344343 7.699991 8.181710 37 H 6.847178 9.059571 4.065119 5.629829 8.038623 38 H 8.028119 10.253012 5.831570 3.483623 9.046537 39 H 6.587911 8.618380 4.893813 3.489406 7.420655 40 H 5.097173 7.171754 2.528036 5.643668 6.169138 41 H 4.220473 4.524294 4.955778 10.755290 4.599036 42 H 7.165179 6.279541 8.287540 14.949236 7.182990 43 H 6.744905 6.151169 7.440582 14.702867 7.030092 44 H 3.259607 3.965354 4.086847 10.966445 4.120349 45 H 2.507169 4.178440 2.754713 9.210422 3.736046 46 H 5.621556 6.933411 3.006153 9.654355 6.640444 47 H 6.627313 7.918423 3.469829 10.538782 7.732033 48 H 6.095220 6.952802 4.188055 11.338052 6.996797 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380487 1.552108 0.000000 14 C 4.801648 2.546742 1.563646 0.000000 15 C 5.891893 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975749 2.527325 1.506669 2.481831 17 C 7.229047 4.805533 4.827552 3.916472 4.667639 18 C 6.667980 4.391129 4.281426 3.673976 4.351635 19 C 10.330429 8.961161 8.939237 8.924432 9.274620 20 C 7.366224 5.365349 5.294165 4.938758 5.488078 21 C 8.345204 6.398592 6.530835 6.145092 6.774877 22 C 9.214909 7.475290 7.596899 7.342411 7.890607 23 C 9.213333 7.668126 7.634498 7.542101 7.939753 24 C 8.334188 6.830292 6.609497 6.601391 6.880609 25 C 7.367851 5.636533 5.356536 5.241279 5.570724 26 C 3.313429 2.514659 1.525440 2.537088 3.000438 27 C 3.711274 3.579588 2.535115 3.621903 3.666174 28 C 4.379460 4.715228 3.805638 4.765441 4.658594 29 C 4.705278 5.072307 4.346935 5.118571 5.099411 30 C 4.392324 4.384549 3.843940 4.416956 4.642280 31 C 3.702401 3.103890 2.557425 3.121708 3.620383 32 H 3.128339 4.456548 5.220772 6.623061 7.623288 33 H 1.080486 2.867039 3.580535 4.883185 5.917520 34 H 4.326797 2.644616 1.931328 2.507986 3.107129 35 H 4.933363 2.744573 2.164613 1.092171 2.154604 36 H 8.153304 5.766517 5.886875 4.952379 5.664540 37 H 8.588715 6.547023 6.816554 6.306908 7.048966 38 H 10.049029 8.333766 8.556342 8.272496 8.869299 39 H 8.581045 7.288525 6.952854 7.078240 7.223006 40 H 6.822682 5.152549 4.643047 4.617555 4.797680 41 H 3.979947 3.821845 2.729824 3.865831 3.819174 42 H 5.536012 6.119009 5.429691 6.169034 6.063387 43 H 5.047575 5.061103 4.689136 5.087620 5.353317 44 H 2.737435 1.090178 2.183709 2.824587 4.234391 45 H 3.301972 1.089541 2.177438 2.730616 4.176337 46 H 6.050619 4.215427 2.777057 2.167137 1.091028 47 H 6.849807 4.714548 3.512396 2.173208 1.092111 48 H 5.885036 4.246415 2.832497 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718350 3.028920 2.501465 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540147 4.932866 3.762616 2.453798 2.418188 25 C 4.158405 3.753228 2.486498 3.719713 1.397670 26 C 3.869847 6.254715 5.768851 10.311375 6.779076 27 C 4.880528 7.249791 6.575019 10.562585 7.396989 28 C 6.130257 8.536179 7.923464 11.900639 8.774651 29 C 6.575740 8.987576 8.560701 12.938536 9.562231 30 C 5.867741 8.211913 7.964557 12.743805 9.100189 31 C 4.528023 6.853840 6.612100 11.496470 7.769605 32 H 6.742745 7.914492 7.011071 8.798030 7.081360 33 H 5.746397 7.658105 7.228180 11.255236 8.074436 34 H 2.474108 4.225378 3.211214 7.113459 3.810176 35 H 2.119766 4.262939 4.330781 9.802262 5.703117 36 H 3.490692 1.079139 2.203808 6.596902 2.931260 37 H 4.821508 2.743976 2.723855 4.582882 2.157279 38 H 6.860836 5.069337 4.645772 2.670527 3.401931 39 H 6.182214 5.870258 4.631731 2.672863 3.401049 40 H 3.778541 4.019622 2.684244 4.593211 2.146479 41 H 4.904319 7.156601 6.307581 9.811074 6.943509 42 H 7.639393 10.053121 9.636627 13.957825 10.632568 43 H 6.506234 8.763132 8.656878 13.628127 9.867355 44 H 3.400097 5.170494 5.022257 9.879287 6.135984 45 H 2.558892 3.943994 3.543073 8.124846 4.482530 46 H 2.770012 4.799530 4.202648 8.595179 5.103892 47 H 2.686099 4.466773 4.388921 9.434108 5.580490 48 H 3.436651 5.700038 5.408254 10.257275 6.537453 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042197 9.084499 9.045277 7.945165 6.735462 27 C 8.719934 9.630802 9.394171 8.181374 7.095183 28 C 10.100123 11.012925 10.754777 9.521502 8.457559 29 C 10.849757 11.861607 11.730236 10.552605 9.408158 30 C 10.321276 11.431537 11.461749 10.378823 9.147426 31 C 8.966268 10.098750 10.187341 9.154928 7.893495 32 H 7.840288 8.276740 8.007401 7.256838 6.763188 33 H 9.082918 10.036281 10.088847 9.190143 8.144400 34 H 5.130290 6.017337 5.859940 4.746426 3.564681 35 H 6.797619 8.066598 8.396717 7.543979 6.170922 36 H 2.929306 4.245969 5.259986 5.268296 4.272713 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285353 9.081955 8.713660 7.448279 6.462981 42 H 11.926874 12.928195 12.768835 11.570982 10.447665 43 H 11.040682 12.203097 12.317362 11.281475 10.017620 44 H 7.090744 8.244605 8.557828 7.787025 6.556641 45 H 5.413416 6.511699 6.812637 6.099631 4.913830 46 H 6.457849 7.445123 7.323686 6.167813 4.937679 47 H 6.776726 7.932036 8.084720 7.119858 5.808022 48 H 7.837837 8.941701 8.944281 7.835639 6.553122 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660994 5.655563 6.493318 7.263101 7.268264 33 H 3.139872 3.619052 4.026068 4.049348 3.616210 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758639 4.033984 4.985819 5.040571 4.088538 36 H 7.308533 8.324966 9.605880 10.026606 9.206688 37 H 8.337289 9.154999 10.520306 11.155510 10.503035 38 H 10.059580 10.651286 12.034961 12.853456 12.377002 39 H 8.172552 8.225639 9.514308 10.638476 10.605586 40 H 5.921339 6.165165 7.505923 8.506526 8.338109 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726114 3.969145 4.899070 4.952530 4.021213 45 H 3.460109 4.490122 5.708641 6.124916 5.416832 46 H 3.319199 3.651098 4.734073 5.440768 5.224088 47 H 4.011038 4.727883 5.640795 5.965555 5.414582 48 H 2.674016 3.196306 3.933209 4.245553 3.861639 31 32 33 34 35 31 C 0.000000 32 H 6.516412 0.000000 33 H 3.128592 4.158445 0.000000 34 H 4.437025 4.934838 4.911492 0.000000 35 H 2.822062 7.124883 4.814859 3.506073 0.000000 36 H 7.851681 8.718834 8.589424 5.264573 5.207350 37 H 9.126916 8.298017 9.263247 5.657336 6.806056 38 H 11.029189 9.025740 10.875284 7.038956 8.934044 39 H 9.456490 7.310668 9.459424 5.028728 8.083665 40 H 7.142035 6.411373 7.557682 2.781564 5.630647 41 H 3.363022 5.301014 4.159831 3.175947 4.518454 42 H 3.383933 8.049230 4.813692 6.931872 6.047474 43 H 2.131760 8.058623 4.140134 6.556103 4.556139 44 H 2.785533 5.155752 2.705624 3.635896 2.578562 45 H 4.092604 4.583712 3.796956 2.550772 3.021585 46 H 4.245161 7.382243 6.227245 2.679923 3.059485 47 H 4.435592 8.574526 6.849004 3.916096 2.519365 48 H 3.077749 7.890659 5.746825 3.777906 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318217 0.000000 38 H 4.710398 2.458443 0.000000 39 H 6.280023 4.949500 4.293819 0.000000 40 H 4.740668 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831832 10.124648 7.389850 5.487365 42 H 11.088051 12.237928 13.925118 11.616267 9.525944 43 H 9.708407 11.138165 13.116477 11.561504 9.251085 44 H 6.066354 7.098745 9.049574 8.302133 6.116781 45 H 4.852532 5.510564 7.327819 6.672157 4.604519 46 H 5.807935 6.890399 8.470675 6.393409 4.055686 47 H 5.354474 6.961452 8.862523 7.537787 5.147895 48 H 6.693416 8.112303 9.930218 8.103197 5.716271 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458660 5.951100 4.496242 0.000000 45 H 4.572987 7.182440 6.060076 1.771719 0.000000 46 H 3.492027 6.395891 6.057931 4.764048 4.401446 47 H 4.896172 6.880261 5.993620 4.925802 4.822359 48 H 3.557672 5.141860 4.557515 4.424709 4.739387 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308879 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209079464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/tmp/Gau-40267.chk" B after Tr= 0.000007 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1285 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1285 224. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000144 -0.000000583 -0.000000517 2 9 0.000000034 -0.000000089 -0.000000115 3 9 0.000000709 0.000000865 0.000000412 4 8 0.000000036 0.000000193 0.000000112 5 7 -0.000000412 0.000000366 0.000000670 6 7 -0.000000458 -0.000000027 0.000000221 7 7 -0.000000359 0.000000577 0.000000797 8 7 0.000000159 -0.000000458 -0.000000452 9 7 -0.000000340 -0.000000206 0.000000150 10 6 -0.000000601 0.000000454 0.000000739 11 6 -0.000000294 0.000000060 0.000000473 12 6 -0.000000187 0.000000090 0.000000197 13 6 0.000000281 0.000000077 -0.000000028 14 6 0.000000098 -0.000000256 -0.000000285 15 6 0.000000565 -0.000000040 -0.000000409 16 6 -0.000000197 -0.000000084 -0.000000475 17 6 -0.000000303 -0.000000485 -0.000000515 18 6 -0.000000325 -0.000000422 -0.000000073 19 6 -0.000000579 -0.000000017 -0.000000230 20 6 -0.000000144 -0.000000344 -0.000000262 21 6 -0.000000424 -0.000000615 -0.000000137 22 6 -0.000000136 -0.000000574 -0.000000235 23 6 -0.000000294 -0.000000264 -0.000000021 24 6 -0.000000087 -0.000000159 0.000000261 25 6 0.000000110 -0.000000107 -0.000000087 26 6 0.000000270 0.000000260 0.000000092 27 6 0.000000357 0.000000493 0.000000191 28 6 0.000000583 0.000000596 0.000000246 29 6 0.000000522 0.000000548 0.000000238 30 6 0.000000370 0.000000305 0.000000000 31 6 0.000000323 0.000000085 0.000000054 32 1 -0.000000582 0.000000439 0.000000853 33 1 -0.000000319 0.000000264 0.000000455 34 1 0.000000072 0.000000120 0.000000002 35 1 0.000000173 -0.000000265 -0.000000363 36 1 -0.000000274 -0.000000771 -0.000000602 37 1 -0.000000548 -0.000000656 -0.000000408 38 1 -0.000000599 -0.000000577 -0.000000306 39 1 -0.000000044 0.000000114 0.000000076 40 1 0.000000078 0.000000007 -0.000000151 41 1 0.000000437 0.000000530 0.000000253 42 1 0.000000646 0.000000659 0.000000240 43 1 0.000000342 0.000000227 -0.000000007 44 1 -0.000000275 -0.000000162 0.000000106 45 1 -0.000000284 -0.000000118 0.000000093 46 1 0.000000567 0.000000065 -0.000000326 47 1 0.000000566 -0.000000188 -0.000000588 48 1 0.000000622 0.000000075 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000865 RMS 0.000000377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000314 RMS 0.000000068 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= -4.37D-11 DEPred=-4.20D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00232 0.00300 0.00367 0.00531 0.00792 Eigenvalues --- 0.01017 0.01219 0.01468 0.01644 0.01693 Eigenvalues --- 0.01828 0.01953 0.02018 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02234 Eigenvalues --- 0.02238 0.02249 0.02256 0.02264 0.02277 Eigenvalues --- 0.02295 0.02302 0.02315 0.02328 0.02508 Eigenvalues --- 0.02609 0.02827 0.03302 0.03587 0.04346 Eigenvalues --- 0.04786 0.05122 0.05284 0.05491 0.05591 Eigenvalues --- 0.05713 0.05959 0.06406 0.06696 0.07085 Eigenvalues --- 0.07492 0.08258 0.09151 0.09579 0.12797 Eigenvalues --- 0.15626 0.15840 0.15920 0.15995 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16026 Eigenvalues --- 0.16035 0.16092 0.16851 0.17292 0.17687 Eigenvalues --- 0.19337 0.19919 0.21406 0.22041 0.22312 Eigenvalues --- 0.22803 0.23090 0.23416 0.23660 0.23905 Eigenvalues --- 0.24144 0.24674 0.24979 0.25001 0.25104 Eigenvalues --- 0.25323 0.25681 0.25898 0.26238 0.27007 Eigenvalues --- 0.28565 0.29005 0.29566 0.30631 0.31129 Eigenvalues --- 0.32885 0.34379 0.34462 0.34601 0.34727 Eigenvalues --- 0.34770 0.35029 0.35109 0.35371 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35632 0.35669 Eigenvalues --- 0.35881 0.35985 0.36104 0.36689 0.38105 Eigenvalues --- 0.39742 0.40460 0.40818 0.42716 0.42855 Eigenvalues --- 0.43424 0.44419 0.45858 0.46107 0.47015 Eigenvalues --- 0.47225 0.47300 0.47758 0.48054 0.48328 Eigenvalues --- 0.48438 0.49064 0.50448 0.52293 0.52492 Eigenvalues --- 0.53206 0.53981 0.55697 0.59829 0.63423 Eigenvalues --- 0.66631 1.22037 1.31600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-8.15758670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32084596D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 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2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.711527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972928 7.928251 6.664852 2 9 0 -2.016159 10.804500 2.820273 3 9 0 2.344748 9.414253 -0.075972 4 8 0 1.087835 8.427466 4.442852 5 7 0 1.127858 11.183934 5.098851 6 7 0 2.113257 10.903770 5.981176 7 7 0 2.743655 12.571539 4.596157 8 7 0 -0.486049 7.382788 6.488529 9 7 0 3.760006 4.253254 12.002155 10 6 0 3.054923 11.759070 5.639393 11 6 0 1.526657 12.177280 4.283524 12 6 0 -0.105705 10.428686 5.104400 13 6 0 -0.056816 9.192870 4.166631 14 6 0 -1.345874 8.330513 4.365784 15 6 0 -1.350995 7.105454 3.440805 16 6 0 -1.469442 7.876122 5.796976 17 6 0 -2.189786 7.237004 8.030590 18 6 0 -0.870078 7.019985 7.764935 19 6 0 2.981375 4.724857 11.288182 20 6 0 0.124257 6.439265 8.684721 21 6 0 -0.111583 6.383539 10.062097 22 6 0 0.818874 5.820919 10.917639 23 6 0 2.013424 5.307956 10.404204 24 6 0 2.263978 5.367285 9.031250 25 6 0 1.324876 5.929088 8.183010 26 6 0 0.055940 9.654893 2.717221 27 6 0 1.166455 9.314384 1.949504 28 6 0 1.262925 9.758391 0.642237 29 6 0 0.289390 10.541640 0.048768 30 6 0 -0.823593 10.889370 0.803624 31 6 0 -0.916898 10.443653 2.108422 32 1 0 3.998578 11.804349 6.164224 33 1 0 0.904221 12.576115 3.495517 34 1 0 0.953516 8.014712 5.316067 35 1 0 -2.208337 8.957915 4.130493 36 1 0 -2.739648 7.013125 8.931739 37 1 0 -1.023494 6.799314 10.475498 38 1 0 0.630537 5.783523 11.984238 39 1 0 3.191697 4.971112 8.635011 40 1 0 1.514445 5.971024 7.117719 41 1 0 1.950182 8.707163 2.381137 42 1 0 0.405468 10.868389 -0.977343 43 1 0 -1.620075 11.499979 0.395495 44 1 0 -0.926506 11.086821 4.818686 45 1 0 -0.258398 10.105038 6.133494 46 1 0 -0.459417 6.501148 3.614715 47 1 0 -2.233405 6.489506 3.626994 48 1 0 -1.363256 7.411801 2.393492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895815 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655781 4.232946 4.793052 0.000000 5 N 5.465188 3.901376 5.602801 2.833735 0.000000 6 N 5.932151 5.201273 6.241898 3.090310 1.352036 7 N 7.649768 5.378849 5.652996 4.465264 2.188366 8 N 2.552095 5.244564 7.431886 2.784467 4.357134 9 N 9.344775 12.672405 13.210602 9.039225 10.130061 10 C 7.215382 5.880010 6.218353 4.049782 2.082438 11 C 6.631081 4.071508 5.225782 3.778764 1.345561 12 C 4.111952 3.001384 5.819797 2.422202 1.446413 13 C 4.042782 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993074 5.875744 2.436858 3.846915 15 C 3.701640 3.809257 5.599713 2.949526 5.052507 16 C 1.736778 4.211300 7.169756 2.945725 4.263211 17 C 1.719411 6.317007 9.540375 5.003185 5.931283 18 C 2.541084 6.331330 8.806102 4.104956 5.332751 19 C 8.190889 11.560402 12.310147 8.009579 9.135810 20 C 3.986164 7.617637 9.514771 4.782769 6.031382 21 C 4.702628 8.695764 10.862744 6.098537 7.015256 22 C 6.074934 9.921735 11.666183 6.984933 7.919325 23 C 6.761096 10.196350 11.260796 6.791596 7.966061 24 C 6.291548 9.298339 9.966240 5.639274 7.112519 25 C 4.977207 7.980671 9.022045 4.504094 6.096250 26 C 5.266794 2.371879 3.619182 2.355671 3.026407 27 C 6.425758 3.620458 2.345400 2.647563 3.662663 28 C 7.587078 4.073153 1.343353 4.030719 4.681007 29 C 7.825925 3.614677 2.347564 4.941177 5.159352 30 C 6.909549 2.344417 3.603893 4.791504 4.726934 31 C 5.596030 1.358424 4.058273 3.678794 3.697528 32 H 7.992288 6.954047 6.883876 4.779005 3.124254 33 H 6.832247 3.481837 4.982772 4.259395 2.135149 34 H 4.152549 4.778166 5.741804 0.975147 3.181439 35 H 2.840385 2.272330 6.215559 3.353162 4.125903 36 H 2.455739 7.228276 10.618632 6.066308 6.858884 37 H 4.426717 8.696515 11.380531 6.595560 7.263715 38 H 6.773529 10.779307 12.710994 8.004502 8.764720 39 H 7.115392 9.744811 9.815296 5.826389 7.440633 40 H 4.916538 7.368561 8.018379 3.656640 5.603545 41 H 6.572209 4.508162 2.587091 2.252231 3.767835 42 H 8.857828 4.504470 2.586076 5.983498 6.127116 43 H 7.341137 2.553453 4.504704 5.757970 5.456426 44 H 4.191984 2.293622 6.120152 3.357230 2.075654 45 H 3.519860 3.815286 6.768384 2.735848 2.038679 46 H 4.202107 4.644719 5.474548 2.605858 5.162420 47 H 3.441724 4.395130 6.574616 3.930896 5.958364 48 H 4.593722 3.481211 4.884399 3.352507 5.268169 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405805 6.398062 0.000000 9 N 9.121038 11.183722 7.630402 0.000000 10 C 1.317228 1.358431 5.693099 9.865047 0.000000 11 C 2.201806 1.316914 5.648026 11.285180 2.085396 12 C 2.432743 3.601248 3.367190 10.032881 3.470694 13 C 3.305899 4.409369 2.975206 10.018152 4.293871 14 C 4.603991 5.896068 2.478614 10.050284 5.722246 15 C 5.734259 6.926693 3.180198 10.370828 6.775105 16 C 4.694285 6.421767 1.299494 8.886875 5.964227 17 C 6.013439 8.036880 2.302591 7.750878 7.326246 18 C 5.212089 7.343022 1.381418 6.859046 6.510184 19 C 8.191271 10.315529 6.490324 1.156906 9.021884 20 C 5.585435 7.821917 2.466976 5.385414 6.794348 21 C 6.483542 8.736145 3.729492 4.826089 7.647445 22 C 7.202740 9.446523 4.874349 3.504854 8.253572 23 C 7.133462 9.328788 5.087712 2.591600 8.087338 24 C 6.322842 8.473571 4.253273 3.507911 7.279093 25 C 5.497007 7.681185 2.874711 4.829507 6.591794 26 C 4.055324 4.388740 4.436099 11.362561 4.686209 27 C 4.435873 4.483458 5.202363 11.549776 4.812285 28 C 5.526231 5.073445 6.548399 12.868165 5.673231 29 C 6.217001 5.551815 7.214581 13.945337 6.354951 30 C 5.952508 5.471586 6.687915 13.800526 6.259707 31 C 4.938803 4.910843 5.360957 12.573003 5.474801 32 H 2.097375 2.149941 6.306129 9.547638 1.080732 33 H 3.230636 2.143583 6.153179 12.238807 3.144724 34 H 3.183399 4.948489 1.961210 8.168765 4.305889 35 H 5.087982 6.147954 3.317775 10.941573 6.150216 36 H 6.884303 8.930837 3.344344 7.699990 8.181724 37 H 6.847240 9.059616 4.065122 5.629829 8.038693 38 H 8.028209 10.253105 5.831572 3.483622 9.046650 39 H 6.588042 8.618559 4.893811 3.489406 7.420836 40 H 5.097283 7.171892 2.528030 5.643668 6.169279 41 H 4.220422 4.524303 4.955791 10.755313 4.599003 42 H 7.165109 6.279470 8.287549 14.949258 7.182905 43 H 6.744855 6.151093 7.440587 14.702886 7.030022 44 H 3.259610 3.965349 4.086837 10.966461 4.120347 45 H 2.507174 4.178439 2.754727 9.210436 3.736048 46 H 5.621554 6.933436 3.006127 9.654310 6.640456 47 H 6.627320 7.918429 3.469810 10.538743 7.732042 48 H 6.095201 6.952794 4.188038 11.338018 6.996780 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380496 1.552108 0.000000 14 C 4.801648 2.546743 1.563647 0.000000 15 C 5.891899 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975738 2.527323 1.506668 2.481833 17 C 7.229023 4.805498 4.827541 3.916472 4.667654 18 C 6.668003 4.391122 4.281427 3.673975 4.351630 19 C 10.330540 8.961189 8.939253 8.924430 9.274589 20 C 7.366280 5.365357 5.294173 4.938757 5.488062 21 C 8.345248 6.398594 6.530839 6.145093 6.774865 22 C 9.214975 7.475300 7.596908 7.342412 7.890590 23 C 9.213430 7.668149 7.634512 7.542099 7.939726 24 C 8.334301 6.830324 6.609516 6.601388 6.880576 25 C 7.367945 5.636558 5.356552 5.241275 5.570694 26 C 3.313420 2.514658 1.525440 2.537089 3.000446 27 C 3.711277 3.579585 2.535115 3.621906 3.666183 28 C 4.379447 4.715224 3.805638 4.765445 4.658608 29 C 4.705243 5.072305 4.346934 5.118574 5.099427 30 C 4.392277 4.384549 3.843940 4.416957 4.642294 31 C 3.702364 3.103891 2.557425 3.121708 3.620394 32 H 3.128339 4.456548 5.220768 6.623072 7.623290 33 H 1.080487 2.867038 3.580549 4.883177 5.917526 34 H 4.326848 2.644621 1.931328 2.507979 3.107108 35 H 4.933347 2.744580 2.164614 1.092171 2.154603 36 H 8.153267 5.766475 5.886861 4.952380 5.664559 37 H 8.588733 6.547013 6.816553 6.306910 7.048963 38 H 10.049087 8.333772 8.556348 8.272497 8.869285 39 H 8.581180 7.288565 6.952877 7.078236 7.222966 40 H 6.822787 5.152581 4.643067 4.617549 4.797642 41 H 3.979971 3.821842 2.729824 3.865834 3.819180 42 H 5.535972 6.119006 5.429690 6.169037 6.063405 43 H 5.047518 5.061104 4.689136 5.087621 5.353332 44 H 2.737428 1.090178 2.183709 2.824574 4.234385 45 H 3.301969 1.089541 2.177438 2.730631 4.176343 46 H 6.050642 4.215426 2.777060 2.167138 1.091028 47 H 6.849808 4.714548 3.512396 2.173207 1.092111 48 H 5.885033 4.246416 2.832493 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597709 2.533588 1.473752 4.228515 0.000000 21 C 4.718352 3.028919 2.501466 3.717647 1.398531 22 C 5.973395 4.403679 3.772249 2.452563 2.418837 23 C 6.320791 5.198293 4.267479 1.434695 2.793822 24 C 5.540146 4.932868 3.762616 2.453797 2.418188 25 C 4.158404 3.753229 2.486497 3.719712 1.397670 26 C 3.869845 6.254707 5.768853 10.311392 6.779084 27 C 4.880531 7.249791 6.575026 10.562605 7.397002 28 C 6.130260 8.536180 7.923471 11.900659 8.774663 29 C 6.575741 8.987570 8.560704 12.938555 9.562240 30 C 5.867738 8.211900 7.964556 12.743821 9.100195 31 C 4.528018 6.853824 6.612097 11.496485 7.769609 32 H 6.742780 7.914532 7.011150 8.798231 7.081483 33 H 5.746383 7.658059 7.228184 11.255330 8.074472 34 H 2.474107 4.225377 3.211220 7.113475 3.810188 35 H 2.119766 4.262938 4.330783 9.802266 5.703121 36 H 3.490692 1.079139 2.203808 6.596902 2.931260 37 H 4.821510 2.743973 2.723855 4.582882 2.157278 38 H 6.860838 5.069335 4.645773 2.670526 3.401931 39 H 6.182212 5.870260 4.631731 2.672863 3.401049 40 H 3.778537 4.019623 2.684243 4.593211 2.146479 41 H 4.904326 7.156607 6.307592 9.811095 6.943525 42 H 7.639394 10.053117 9.636631 13.957844 10.632577 43 H 6.506229 8.763116 8.656875 13.628142 9.867359 44 H 3.400061 5.170425 5.022223 9.879297 6.135968 45 H 2.558894 3.943964 3.543064 8.124857 4.482530 46 H 2.770012 4.799543 4.202637 8.595136 5.103868 47 H 2.686105 4.466801 4.388920 9.434072 5.580474 48 H 3.436651 5.700051 5.408248 10.257242 6.537437 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419209 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042202 9.084508 9.045292 7.945185 6.735478 27 C 8.719942 9.630813 9.394189 8.181398 7.095205 28 C 10.100131 11.012936 10.754796 9.521525 8.457580 29 C 10.849762 11.861616 11.730252 10.552627 9.408176 30 C 10.321279 11.431544 11.461763 10.378841 9.147440 31 C 8.966270 10.098756 10.187354 9.154945 7.893508 32 H 7.840409 8.276890 8.007583 7.257028 6.763348 33 H 9.082941 10.036327 10.088926 9.190239 8.144477 34 H 5.130298 6.017348 5.859956 4.746447 3.564702 35 H 6.797626 8.066605 8.396721 7.543981 6.170923 36 H 2.929303 4.245967 5.259986 5.268298 4.272715 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152916 3.400224 3.866863 39 H 3.865641 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141939 1.082839 41 H 8.285363 9.081968 8.713680 7.448305 6.463006 42 H 11.926880 12.928204 12.768851 11.571004 10.447683 43 H 11.040684 12.203103 12.317375 11.281492 10.017632 44 H 7.090721 8.244593 8.557832 7.787039 6.556647 45 H 5.413412 6.511700 6.812646 6.099645 4.913841 46 H 6.457829 7.445095 7.323648 6.167769 4.937639 47 H 6.776717 7.932019 8.084689 7.119818 5.807987 48 H 7.837826 8.941683 8.944253 7.835605 6.553092 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660952 5.655503 6.493233 7.263010 7.268188 33 H 3.139883 3.619090 4.026095 4.049343 3.616177 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758635 4.033981 4.985815 5.040566 4.088532 36 H 7.308521 8.324965 9.605879 10.026598 9.206672 37 H 8.337288 9.155001 10.520308 11.155509 10.503032 38 H 10.059586 10.651295 12.034969 12.853463 12.377007 39 H 8.172576 8.225668 9.514338 10.638503 10.605610 40 H 5.921360 6.165192 7.505949 8.506548 8.338126 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726128 3.969159 4.899087 4.952549 4.021231 45 H 3.460110 4.490113 5.708633 6.124916 5.416839 46 H 3.319215 3.651120 4.734101 5.440796 5.224112 47 H 4.011042 4.727891 5.640807 5.965567 5.414591 48 H 2.674019 3.196308 3.933218 4.245570 3.861658 31 32 33 34 35 31 C 0.000000 32 H 6.516359 0.000000 33 H 3.128562 4.158445 0.000000 34 H 4.437024 4.934889 4.911540 0.000000 35 H 2.822056 7.124889 4.814829 3.506070 0.000000 36 H 7.851662 8.718868 8.589362 5.264572 5.207347 37 H 9.126913 8.298112 9.263242 5.657340 6.806064 38 H 11.029193 9.025885 10.875320 7.038965 8.934052 39 H 9.456512 7.310880 9.459546 5.028752 8.083666 40 H 7.142051 6.411532 7.557774 2.781592 5.630643 41 H 3.363022 5.300966 4.159888 3.175948 4.518451 42 H 3.383933 8.049127 4.813684 6.931871 6.047468 43 H 2.131760 8.058544 4.140082 6.556103 4.556133 44 H 2.785549 5.155752 2.705612 3.635894 2.578553 45 H 4.092614 4.583716 3.796950 2.550762 3.021617 46 H 4.245179 7.382252 6.227273 2.679897 3.059485 47 H 4.435597 8.574538 6.848999 3.916079 2.519361 48 H 3.077763 7.890638 5.746829 3.777880 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318209 0.000000 38 H 4.710395 2.458443 0.000000 39 H 6.280026 4.949500 4.293818 0.000000 40 H 4.740670 4.289742 4.949693 2.472888 0.000000 41 H 8.232537 8.831836 10.124657 7.389883 5.487397 42 H 11.088044 12.237928 13.925125 11.616295 9.525967 43 H 9.708386 11.138161 13.116482 11.561525 9.251100 44 H 6.066275 7.098708 9.049557 8.302158 6.116794 45 H 4.852494 5.510552 7.327817 6.672176 4.604535 46 H 5.807953 6.890387 8.470650 6.393357 4.055638 47 H 5.354510 6.961456 8.862511 7.537737 5.147850 48 H 6.693435 8.112300 9.930202 8.103155 5.716234 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458671 5.951119 4.496260 0.000000 45 H 4.572972 7.182439 6.060088 1.771719 0.000000 46 H 3.492045 6.395922 6.057954 4.764043 4.401441 47 H 4.896178 6.880275 5.993630 4.925790 4.822371 48 H 3.557666 5.141878 4.557537 4.424713 4.739394 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308890 0.0724172 0.0653930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5202861870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000039 0.000015 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2038. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2038. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3128 1506. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 -0.000000510 -0.000000690 -0.000000655 2 9 0.000000083 -0.000000073 -0.000000109 3 9 0.000000702 0.000000783 0.000000357 4 8 0.000000383 0.000000096 0.000000233 5 7 -0.000000462 -0.000000075 0.000000417 6 7 -0.000000437 0.000000693 0.000000788 7 7 -0.000000247 0.000000100 0.000000980 8 7 -0.000000221 0.000000072 -0.000000193 9 7 -0.000000399 -0.000000019 0.000000012 10 6 -0.000000151 0.000000369 0.000000548 11 6 -0.000000696 0.000000349 0.000000516 12 6 -0.000000011 -0.000000101 -0.000000157 13 6 -0.000000451 0.000000025 0.000000077 14 6 0.000000430 0.000000220 -0.000000255 15 6 0.000000324 -0.000000079 -0.000000336 16 6 0.000000452 -0.000000644 0.000000016 17 6 -0.000000084 -0.000000619 -0.000000532 18 6 0.000000099 -0.000000455 -0.000000633 19 6 -0.000000169 -0.000000475 0.000000274 20 6 -0.000000225 -0.000000339 -0.000000234 21 6 -0.000000396 -0.000000583 -0.000000385 22 6 -0.000000774 -0.000000292 -0.000000241 23 6 -0.000000153 -0.000000262 -0.000000038 24 6 -0.000000182 0.000000024 -0.000000294 25 6 -0.000000099 -0.000000047 -0.000000171 26 6 0.000000275 0.000000206 0.000000048 27 6 0.000000523 0.000000369 0.000000235 28 6 0.000000462 0.000000690 0.000000287 29 6 0.000000603 0.000000476 0.000000084 30 6 0.000000373 0.000000298 0.000000185 31 6 0.000000137 0.000000279 -0.000000109 32 1 -0.000000597 0.000000468 0.000000912 33 1 -0.000000260 0.000000386 0.000000413 34 1 0.000000190 0.000000080 0.000000062 35 1 0.000000066 -0.000000183 -0.000000334 36 1 -0.000000346 -0.000000780 -0.000000627 37 1 -0.000000461 -0.000000734 -0.000000341 38 1 -0.000000595 -0.000000611 -0.000000123 39 1 0.000000127 0.000000076 0.000000059 40 1 0.000000145 -0.000000028 0.000000030 41 1 0.000000433 0.000000551 0.000000275 42 1 0.000000624 0.000000640 0.000000264 43 1 0.000000315 0.000000227 0.000000023 44 1 -0.000000309 -0.000000070 -0.000000020 45 1 -0.000000368 -0.000000253 0.000000033 46 1 0.000000606 0.000000092 -0.000000312 47 1 0.000000611 -0.000000188 -0.000000597 48 1 0.000000638 0.000000030 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000980 RMS 0.000000396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000112 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= 3.64D-12 DEPred=-3.71D-11 R=-9.80D-02 Trust test=-9.80D-02 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00232 0.00300 0.00367 0.00531 0.00792 Eigenvalues --- 0.01017 0.01219 0.01468 0.01644 0.01693 Eigenvalues --- 0.01828 0.01953 0.02018 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02234 Eigenvalues --- 0.02238 0.02249 0.02256 0.02264 0.02277 Eigenvalues --- 0.02295 0.02302 0.02315 0.02328 0.02508 Eigenvalues --- 0.02609 0.02827 0.03302 0.03587 0.04346 Eigenvalues --- 0.04786 0.05122 0.05284 0.05491 0.05591 Eigenvalues --- 0.05713 0.05959 0.06406 0.06696 0.07085 Eigenvalues --- 0.07492 0.08258 0.09151 0.09579 0.12797 Eigenvalues --- 0.15626 0.15840 0.15920 0.15995 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16026 Eigenvalues --- 0.16035 0.16092 0.16851 0.17292 0.17687 Eigenvalues --- 0.19338 0.19919 0.21406 0.22041 0.22312 Eigenvalues --- 0.22803 0.23090 0.23416 0.23660 0.23905 Eigenvalues --- 0.24144 0.24674 0.24979 0.25001 0.25104 Eigenvalues --- 0.25323 0.25681 0.25898 0.26238 0.27007 Eigenvalues --- 0.28565 0.29005 0.29566 0.30631 0.31129 Eigenvalues --- 0.32885 0.34379 0.34462 0.34601 0.34727 Eigenvalues --- 0.34770 0.35029 0.35109 0.35371 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35632 0.35669 Eigenvalues --- 0.35881 0.35985 0.36104 0.36689 0.38105 Eigenvalues --- 0.39742 0.40460 0.40818 0.42716 0.42855 Eigenvalues --- 0.43424 0.44419 0.45858 0.46107 0.47015 Eigenvalues --- 0.47225 0.47300 0.47758 0.48054 0.48328 Eigenvalues --- 0.48438 0.49064 0.50448 0.52293 0.52492 Eigenvalues --- 0.53206 0.53981 0.55697 0.59829 0.63423 Eigenvalues --- 0.66631 1.22037 1.31600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.26251763D-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: 0.37244 0.62756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 0.00000 2.55498 R8 2.54274 0.00000 -0.00000 0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 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-0.00103 D115 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 -0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 0.00000 0.00000 3.14105 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 0.000032 0.000004 NO Predicted change in Energy=-6.526846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972945 7.928210 6.664837 2 9 0 -2.016159 10.804513 2.820275 3 9 0 2.344733 9.414238 -0.075979 4 8 0 1.087824 8.427462 4.442848 5 7 0 1.127868 11.183916 5.098868 6 7 0 2.113244 10.903743 5.981217 7 7 0 2.743704 12.571480 4.596188 8 7 0 -0.486054 7.382797 6.488525 9 7 0 3.760036 4.253320 12.002156 10 6 0 3.054935 11.759019 5.639440 11 6 0 1.526703 12.177244 4.283538 12 6 0 -0.105708 10.428687 5.104398 13 6 0 -0.056824 9.192871 4.166629 14 6 0 -1.345886 8.330521 4.365781 15 6 0 -1.351018 7.105468 3.440795 16 6 0 -1.469452 7.876118 5.796970 17 6 0 -2.189797 7.236967 8.030574 18 6 0 -0.870084 7.019976 7.764926 19 6 0 2.981398 4.724908 11.288182 20 6 0 0.124257 6.439270 8.684714 21 6 0 -0.111589 6.383529 10.062088 22 6 0 0.818875 5.820924 10.917632 23 6 0 2.013439 5.307991 10.404202 24 6 0 2.264000 5.367335 9.031249 25 6 0 1.324892 5.929123 8.183007 26 6 0 0.055933 9.654894 2.717219 27 6 0 1.166444 9.314378 1.949500 28 6 0 1.262914 9.758385 0.642233 29 6 0 0.289383 10.541641 0.048765 30 6 0 -0.823596 10.889378 0.803624 31 6 0 -0.916902 10.443661 2.108422 32 1 0 3.998581 11.804284 6.164289 33 1 0 0.904290 12.576082 3.495513 34 1 0 0.953506 8.014713 5.316066 35 1 0 -2.208346 8.957929 4.130499 36 1 0 -2.739661 7.013071 8.931718 37 1 0 -1.023512 6.799281 10.475487 38 1 0 0.630531 5.783518 11.984230 39 1 0 3.191731 4.971186 8.635013 40 1 0 1.514467 5.971070 7.117717 41 1 0 1.950168 8.707152 2.381131 42 1 0 0.405461 10.868389 -0.977346 43 1 0 -1.620075 11.499992 0.395497 44 1 0 -0.926495 11.086834 4.818673 45 1 0 -0.258420 10.105041 6.133490 46 1 0 -0.459440 6.501159 3.614694 47 1 0 -2.233428 6.489521 3.626987 48 1 0 -1.363287 7.411820 2.393483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895837 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655785 4.232946 4.793052 0.000000 5 N 5.465213 3.901390 5.602817 2.833726 0.000000 6 N 5.932155 5.201286 6.241942 3.090313 1.352036 7 N 7.649794 5.378878 5.653008 4.465236 2.188366 8 N 2.552095 5.244561 7.431879 2.784459 4.357108 9 N 9.344776 12.672392 13.210583 9.039210 10.129997 10 C 7.215392 5.880031 6.218392 4.049769 2.082438 11 C 6.631117 4.071535 5.225778 3.778738 1.345561 12 C 4.111983 3.001381 5.819800 2.422203 1.446413 13 C 4.042793 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993075 5.875742 2.436859 3.846913 15 C 3.701621 3.809251 5.599705 2.949531 5.052506 16 C 1.736779 4.211306 7.169752 2.945723 4.263208 17 C 1.719411 6.317021 9.540371 5.003185 5.931290 18 C 2.541085 6.331334 8.806096 4.104951 5.332735 19 C 8.190890 11.560391 12.310130 8.009564 9.135752 20 C 3.986165 7.617636 9.514761 4.782759 6.031350 21 C 4.702628 8.695766 10.862739 6.098533 7.015234 22 C 6.074934 9.921733 11.666175 6.984927 7.919291 23 C 6.761097 10.196341 11.260782 6.791583 7.966008 24 C 6.291549 9.298326 9.966220 5.639254 7.112455 25 C 4.977207 7.980661 9.022026 4.504074 6.096194 26 C 5.266805 2.371879 3.619181 2.355671 3.026418 27 C 6.425762 3.620458 2.345400 2.647563 3.662674 28 C 7.587082 4.073153 1.343353 4.030719 4.681023 29 C 7.825932 3.614677 2.347564 4.941176 5.159371 30 C 6.909562 2.344417 3.603893 4.791504 4.726954 31 C 5.596046 1.358424 4.058273 3.678794 3.697544 32 H 7.992289 6.954068 6.883929 4.778995 3.124255 33 H 6.832297 3.481871 4.982738 4.259363 2.135149 34 H 4.152552 4.778166 5.741805 0.975147 3.181418 35 H 2.840388 2.272332 6.215561 3.353162 4.125904 36 H 2.455738 7.228294 10.618628 6.066308 6.858897 37 H 4.426717 8.696523 11.380532 6.595562 7.263710 38 H 6.773529 10.779306 12.710990 8.004498 8.764693 39 H 7.115393 9.744794 9.815269 5.826364 7.440555 40 H 4.916540 7.368548 8.018355 3.656612 5.603478 41 H 6.572209 4.508162 2.587091 2.252230 3.767842 42 H 8.857835 4.504470 2.586076 5.983498 6.127137 43 H 7.341152 2.553453 4.504704 5.757969 5.456446 44 H 4.192039 2.293615 6.120141 3.357229 2.075654 45 H 3.519882 3.815273 6.768391 2.735857 2.038678 46 H 4.202089 4.644711 5.474531 2.605861 5.162416 47 H 3.441692 4.395128 6.574609 3.930898 5.958363 48 H 4.593705 3.481201 4.884396 3.352517 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405766 6.398024 0.000000 9 N 9.120951 11.183608 7.630402 0.000000 10 C 1.317228 1.358431 5.693054 9.864929 0.000000 11 C 2.201806 1.316914 5.647998 11.285097 2.085396 12 C 2.432743 3.601248 3.367182 10.032856 3.470694 13 C 3.305905 4.409362 2.975199 10.018137 4.293871 14 C 4.603986 5.896063 2.478615 10.050285 5.722240 15 C 5.734261 6.926685 3.180210 10.370850 6.775102 16 C 4.694270 6.421758 1.299494 8.886875 5.964210 17 C 6.013425 8.036882 2.302590 7.750880 7.326233 18 C 5.212054 7.342994 1.381418 6.859046 6.510145 19 C 8.191189 10.315424 6.490324 1.156906 9.021774 20 C 5.585381 7.821863 2.466975 5.385415 6.794283 21 C 6.483496 8.736103 3.729492 4.826090 7.647390 22 C 7.202683 9.446461 4.874349 3.504855 8.253499 23 C 7.133386 9.328697 5.087712 2.591600 8.087238 24 C 6.322755 8.473463 4.253273 3.507912 7.278981 25 C 5.496929 7.681094 2.874711 4.829507 6.591697 26 C 4.055347 4.388748 4.436093 11.362545 4.686228 27 C 4.435906 4.483461 5.202356 11.549759 4.812310 28 C 5.526270 5.073461 6.548392 12.868147 5.673267 29 C 6.217039 5.551845 7.214576 13.945320 6.354992 30 C 5.952538 5.471621 6.687911 13.800510 6.259744 31 C 4.938826 4.910868 5.360953 12.572988 5.474828 32 H 2.097375 2.149941 6.306079 9.547495 1.080732 33 H 3.230636 2.143583 6.153161 12.238734 3.144724 34 H 3.183381 4.948450 1.961202 8.168751 4.305856 35 H 5.087976 6.147960 3.317774 10.941569 6.150215 36 H 6.884292 8.930846 3.344343 7.699992 8.181715 37 H 6.847211 9.059600 4.065122 5.629829 8.038661 38 H 8.028157 10.253053 5.831572 3.483623 9.046585 39 H 6.587944 8.618429 4.893811 3.489406 7.420704 40 H 5.097198 7.171788 2.528031 5.643668 6.169173 41 H 4.220453 4.524291 4.955783 10.755295 4.599019 42 H 7.165150 6.279504 8.287544 14.949240 7.182951 43 H 6.744884 6.151134 7.440584 14.702870 7.030061 44 H 3.259608 3.965354 4.086843 10.966445 4.120349 45 H 2.507170 4.178441 2.754719 9.210421 3.736047 46 H 5.621556 6.933416 3.006144 9.654340 6.640446 47 H 6.627316 7.918423 3.469821 10.538770 7.732035 48 H 6.095214 6.952796 4.188049 11.338040 6.996789 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380489 1.552108 0.000000 14 C 4.801646 2.546742 1.563647 0.000000 15 C 5.891893 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975745 2.527324 1.506669 2.481832 17 C 7.229038 4.805519 4.827547 3.916472 4.667646 18 C 6.667988 4.391126 4.281426 3.673976 4.351634 19 C 10.330464 8.961166 8.939240 8.924431 9.274610 20 C 7.366243 5.365351 5.294167 4.938757 5.488073 21 C 8.345225 6.398595 6.530838 6.145093 6.774872 22 C 9.214935 7.475294 7.596902 7.342412 7.890601 23 C 9.213364 7.668131 7.634501 7.542100 7.939744 24 C 8.334220 6.830296 6.609499 6.601389 6.880599 25 C 7.367877 5.636535 5.356537 5.241276 5.570714 26 C 3.313422 2.514658 1.525440 2.537089 3.000441 27 C 3.711269 3.579586 2.535115 3.621905 3.666178 28 C 4.379448 4.715225 3.805638 4.765443 4.658601 29 C 4.705258 5.072305 4.346934 5.118573 5.099418 30 C 4.392300 4.384548 3.843940 4.416957 4.642286 31 C 3.702383 3.103890 2.557425 3.121708 3.620388 32 H 3.128339 4.456548 5.220769 6.623065 7.623287 33 H 1.080487 2.867039 3.580538 4.883180 5.917519 34 H 4.326815 2.644618 1.931328 2.507983 3.107121 35 H 4.933356 2.744576 2.164613 1.092171 2.154604 36 H 8.153289 5.766500 5.886868 4.952379 5.664548 37 H 8.588732 6.547026 6.816557 6.306911 7.048965 38 H 10.049056 8.333771 8.556345 8.272497 8.869294 39 H 8.581080 7.288529 6.952855 7.078237 7.222993 40 H 6.822706 5.152549 4.643047 4.617551 4.797668 41 H 3.979951 3.821844 2.729825 3.865832 3.819176 42 H 5.535989 6.119006 5.429691 6.169036 6.063395 43 H 5.047548 5.061102 4.689136 5.087621 5.353324 44 H 2.737433 1.090178 2.183709 2.824582 4.234389 45 H 3.301971 1.089541 2.177438 2.730622 4.176340 46 H 6.050625 4.215427 2.777058 2.167137 1.091028 47 H 6.849806 4.714549 3.512396 2.173207 1.092111 48 H 5.885032 4.246416 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718352 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452563 2.418837 23 C 6.320790 5.198294 4.267479 1.434696 2.793822 24 C 5.540146 4.932868 3.762616 2.453797 2.418188 25 C 4.158403 3.753229 2.486498 3.719712 1.397670 26 C 3.869846 6.254712 5.768851 10.311378 6.779078 27 C 4.880529 7.249790 6.575022 10.562589 7.396993 28 C 6.130258 8.536179 7.923466 11.900643 8.774654 29 C 6.575741 8.987574 8.560702 12.938540 9.562234 30 C 5.867740 8.211908 7.964557 12.743808 9.100190 31 C 4.528021 6.853833 6.612098 11.496472 7.769605 32 H 6.742758 7.914507 7.011101 8.798097 7.081405 33 H 5.746391 7.658087 7.228181 11.255265 8.074448 34 H 2.474107 4.225376 3.211215 7.113462 3.810179 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821510 2.743973 2.723855 4.582882 2.157279 38 H 6.860838 5.069336 4.645773 2.670527 3.401931 39 H 6.182212 5.870260 4.631731 2.672863 3.401049 40 H 3.778538 4.019624 2.684244 4.593211 2.146479 41 H 4.904322 7.156603 6.307585 9.811078 6.943514 42 H 7.639394 10.053120 9.636629 13.957829 10.632571 43 H 6.506232 8.763126 8.656877 13.628129 9.867356 44 H 3.400083 5.170466 5.022243 9.879286 6.135976 45 H 2.558894 3.943981 3.543069 8.124844 4.482528 46 H 2.770012 4.799536 4.202645 8.595164 5.103884 47 H 2.686101 4.466784 4.388921 9.434097 5.580485 48 H 3.436651 5.700043 5.408252 10.257264 6.537448 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419209 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042200 9.084502 9.045281 7.945168 6.735463 27 C 8.719939 9.630806 9.394175 8.181378 7.095187 28 C 10.100128 11.012929 10.754782 9.521506 8.457563 29 C 10.849760 11.861610 11.730240 10.552609 9.408161 30 C 10.321278 11.431540 11.461751 10.378825 9.147427 31 C 8.966270 10.098752 10.187343 9.154930 7.893496 32 H 7.840339 8.276799 8.007464 7.256896 6.763236 33 H 9.082930 10.036299 10.088872 9.190169 8.144419 34 H 5.130294 6.017340 5.859943 4.746429 3.564683 35 H 6.797623 8.066601 8.396718 7.543978 6.170921 36 H 2.929303 4.245968 5.259988 5.268300 4.272716 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285358 9.081960 8.713665 7.448284 6.462986 42 H 11.926877 12.928199 12.768839 11.570986 10.447668 43 H 11.040684 12.203099 12.317365 11.281477 10.017621 44 H 7.090737 8.244600 8.557825 7.787023 6.556636 45 H 5.413417 6.511700 6.812636 6.099628 4.913826 46 H 6.457842 7.445114 7.323674 6.167799 4.937666 47 H 6.776722 7.932029 8.084710 7.119846 5.808012 48 H 7.837833 8.941695 8.944272 7.835628 6.553113 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660975 5.655536 6.493280 7.263060 7.268230 33 H 3.139871 3.619060 4.026070 4.049337 3.616190 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758637 4.033983 4.985818 5.040570 4.088536 36 H 7.308527 8.324965 9.605880 10.026603 9.206681 37 H 8.337292 9.155003 10.520310 11.155513 10.503038 38 H 10.059583 10.651291 12.034965 12.853460 12.377005 39 H 8.172554 8.225643 9.514313 10.638479 10.605588 40 H 5.921340 6.165168 7.505926 8.506529 8.338109 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899076 4.952536 4.021219 45 H 3.460110 4.490118 5.708637 6.124915 5.416834 46 H 3.319205 3.651106 4.734084 5.440780 5.224098 47 H 4.011040 4.727887 5.640801 5.965562 5.414587 48 H 2.674017 3.196308 3.933214 4.245562 3.861648 31 32 33 34 35 31 C 0.000000 32 H 6.516389 0.000000 33 H 3.128575 4.158445 0.000000 34 H 4.437025 4.934856 4.911509 0.000000 35 H 2.822060 7.124885 4.814846 3.506072 0.000000 36 H 7.851673 8.718846 8.589400 5.264572 5.207349 37 H 9.126919 8.298066 9.263254 5.657341 6.806061 38 H 11.029192 9.025802 10.875302 7.038960 8.934048 39 H 9.456492 7.310726 9.459455 5.028730 8.083663 40 H 7.142035 6.411414 7.557702 2.781565 5.630643 41 H 3.363022 5.300991 4.159847 3.175948 4.518453 42 H 3.383933 8.049183 4.813680 6.931872 6.047472 43 H 2.131760 8.058588 4.140108 6.556103 4.556137 44 H 2.785539 5.155753 2.705621 3.635895 2.578559 45 H 4.092608 4.583714 3.796955 2.550768 3.021598 46 H 4.245168 7.382244 6.227251 2.679913 3.059485 47 H 4.435595 8.574529 6.848999 3.916089 2.519364 48 H 3.077755 7.890649 5.746823 3.777896 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318209 0.000000 38 H 4.710396 2.458443 0.000000 39 H 6.280027 4.949500 4.293819 0.000000 40 H 4.740672 4.289742 4.949693 2.472887 0.000000 41 H 8.232533 8.831837 10.124653 7.389855 5.487370 42 H 11.088048 12.237932 13.925122 11.616271 9.525947 43 H 9.708399 11.138167 13.116480 11.561506 9.251085 44 H 6.066322 7.098737 9.049569 8.302132 6.116775 45 H 4.852516 5.510567 7.327820 6.672153 4.604513 46 H 5.807944 6.890394 8.470666 6.393393 4.055672 47 H 5.354489 6.961451 8.862518 7.537773 5.147884 48 H 6.693424 8.112302 9.930212 8.103183 5.716259 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458664 5.951106 4.496247 0.000000 45 H 4.572981 7.182439 6.060079 1.771719 0.000000 46 H 3.492033 6.395904 6.057940 4.764045 4.401444 47 H 4.896174 6.880269 5.993626 4.925798 4.822365 48 H 3.557670 5.141869 4.557525 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308884 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5210563481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000023 -0.000011 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2760. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1285 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2760. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2791 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000190 -0.000000560 -0.000000587 2 9 0.000000072 -0.000000080 -0.000000147 3 9 0.000000700 0.000000831 0.000000392 4 8 0.000000197 0.000000241 0.000000104 5 7 -0.000000309 0.000000430 0.000000384 6 7 -0.000000239 -0.000000025 0.000000444 7 7 -0.000000750 0.000000464 0.000000712 8 7 -0.000000067 -0.000000259 -0.000000118 9 7 -0.000000380 -0.000000180 0.000000096 10 6 -0.000000519 0.000000365 0.000000916 11 6 -0.000000238 0.000000259 0.000000340 12 6 -0.000000301 -0.000000069 0.000000118 13 6 0.000000079 0.000000030 0.000000026 14 6 0.000000219 -0.000000130 -0.000000276 15 6 0.000000527 -0.000000042 -0.000000418 16 6 0.000000101 -0.000000289 -0.000000252 17 6 -0.000000098 -0.000000616 -0.000000492 18 6 -0.000000045 -0.000000397 -0.000000438 19 6 -0.000000274 -0.000000218 0.000000085 20 6 -0.000000198 -0.000000341 -0.000000263 21 6 -0.000000387 -0.000000483 -0.000000355 22 6 -0.000000527 -0.000000430 -0.000000178 23 6 -0.000000271 -0.000000261 -0.000000083 24 6 -0.000000110 -0.000000052 -0.000000121 25 6 -0.000000103 -0.000000116 -0.000000104 26 6 0.000000266 0.000000234 0.000000063 27 6 0.000000439 0.000000462 0.000000215 28 6 0.000000567 0.000000610 0.000000260 29 6 0.000000518 0.000000521 0.000000178 30 6 0.000000353 0.000000299 0.000000089 31 6 0.000000212 0.000000192 -0.000000031 32 1 -0.000000536 0.000000462 0.000000912 33 1 -0.000000225 0.000000253 0.000000591 34 1 0.000000093 0.000000091 0.000000044 35 1 0.000000113 -0.000000229 -0.000000336 36 1 -0.000000327 -0.000000789 -0.000000614 37 1 -0.000000493 -0.000000695 -0.000000364 38 1 -0.000000591 -0.000000600 -0.000000193 39 1 0.000000041 0.000000067 0.000000076 40 1 0.000000116 -0.000000015 -0.000000031 41 1 0.000000441 0.000000542 0.000000267 42 1 0.000000636 0.000000645 0.000000244 43 1 0.000000341 0.000000211 -0.000000001 44 1 -0.000000274 -0.000000114 0.000000069 45 1 -0.000000321 -0.000000162 0.000000060 46 1 0.000000560 0.000000079 -0.000000321 47 1 0.000000560 -0.000000189 -0.000000585 48 1 0.000000621 0.000000055 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000916 RMS 0.000000370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000046 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= -1.82D-12 DEPred=-6.53D-11 R= 2.79D-02 Trust test= 2.79D-02 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00232 0.00300 0.00367 0.00531 0.00792 Eigenvalues --- 0.01017 0.01219 0.01468 0.01644 0.01693 Eigenvalues --- 0.01828 0.01953 0.02018 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02234 Eigenvalues --- 0.02238 0.02249 0.02256 0.02264 0.02277 Eigenvalues --- 0.02295 0.02302 0.02315 0.02328 0.02508 Eigenvalues --- 0.02609 0.02827 0.03302 0.03587 0.04346 Eigenvalues --- 0.04786 0.05122 0.05284 0.05491 0.05591 Eigenvalues --- 0.05713 0.05959 0.06406 0.06696 0.07085 Eigenvalues --- 0.07492 0.08258 0.09151 0.09579 0.12797 Eigenvalues --- 0.15626 0.15840 0.15920 0.15995 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16026 Eigenvalues --- 0.16035 0.16092 0.16851 0.17292 0.17687 Eigenvalues --- 0.19337 0.19919 0.21406 0.22041 0.22312 Eigenvalues --- 0.22803 0.23090 0.23416 0.23660 0.23905 Eigenvalues --- 0.24144 0.24674 0.24979 0.25001 0.25104 Eigenvalues --- 0.25323 0.25681 0.25898 0.26238 0.27007 Eigenvalues --- 0.28565 0.29005 0.29566 0.30631 0.31129 Eigenvalues --- 0.32885 0.34379 0.34462 0.34601 0.34727 Eigenvalues --- 0.34770 0.35029 0.35109 0.35371 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35632 0.35669 Eigenvalues --- 0.35881 0.35985 0.36104 0.36689 0.38105 Eigenvalues --- 0.39742 0.40460 0.40818 0.42716 0.42855 Eigenvalues --- 0.43424 0.44419 0.45858 0.46107 0.47015 Eigenvalues --- 0.47225 0.47300 0.47758 0.48054 0.48328 Eigenvalues --- 0.48438 0.49064 0.50448 0.52293 0.52492 Eigenvalues --- 0.53206 0.53981 0.55697 0.59829 0.63423 Eigenvalues --- 0.66631 1.22037 1.31600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.03426034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.83255 0.16745 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 -0.00000 0.00000 -0.00000 3.28204 R2 3.24922 0.00000 -0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 0.00000 -0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 0.00000 2.95486 R22 2.88266 0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 -0.00000 0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06390 0.00000 -0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 -0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 -0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 -0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 -0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61646 -0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04808 0.00000 -0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 -0.00000 0.00000 -0.00000 2.63154 R45 2.61534 0.00000 -0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 -0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 -0.00000 0.00000 2.10700 A5 2.26603 -0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 -0.00000 0.00000 0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 -0.00000 -0.00000 1.96172 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 -0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 -0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 -0.00000 0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 -0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 -0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 -0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 -0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 -0.00000 0.00000 0.00000 1.92441 A23 1.86680 -0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A26 1.92729 0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 -0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 -0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 -0.00000 0.00000 -0.00000 0.00000 1.88928 A33 1.92118 -0.00000 0.00000 -0.00000 0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 -0.00000 0.00000 -0.00000 1.93297 A36 1.89728 0.00000 -0.00000 0.00000 0.00000 1.89728 A37 1.89405 -0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 -0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 -0.00000 0.00000 2.13722 A41 2.16270 0.00000 -0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 0.00000 -0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 -0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 -0.00000 -0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 -0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 -0.00000 0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 0.00000 -0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 0.00000 -0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 -0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00028 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 -0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 -0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 -0.00000 0.00000 0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 -0.00000 0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.818463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972942 7.928215 6.664838 2 9 0 -2.016158 10.804511 2.820274 3 9 0 2.344732 9.414236 -0.075981 4 8 0 1.087828 8.427465 4.442849 5 7 0 1.127866 11.183920 5.098868 6 7 0 2.113244 10.903748 5.981215 7 7 0 2.743693 12.571496 4.596194 8 7 0 -0.486052 7.382796 6.488525 9 7 0 3.760030 4.253305 12.002155 10 6 0 3.054930 11.759031 5.639443 11 6 0 1.526695 12.177254 4.283541 12 6 0 -0.105708 10.428688 5.104397 13 6 0 -0.056822 9.192872 4.166628 14 6 0 -1.345882 8.330520 4.365781 15 6 0 -1.351012 7.105466 3.440795 16 6 0 -1.469449 7.876119 5.796970 17 6 0 -2.189794 7.236972 8.030575 18 6 0 -0.870081 7.019978 7.764926 19 6 0 2.981394 4.724897 11.288181 20 6 0 0.124259 6.439270 8.684714 21 6 0 -0.111583 6.383540 10.062089 22 6 0 0.818879 5.820932 10.917634 23 6 0 2.013437 5.307984 10.404201 24 6 0 2.263993 5.367317 9.031247 25 6 0 1.324886 5.929107 8.183005 26 6 0 0.055935 9.654894 2.717219 27 6 0 1.166445 9.314378 1.949499 28 6 0 1.262914 9.758382 0.642231 29 6 0 0.289382 10.541637 0.048763 30 6 0 -0.823597 10.889374 0.803622 31 6 0 -0.916901 10.443659 2.108421 32 1 0 3.998575 11.804300 6.164292 33 1 0 0.904281 12.576092 3.495519 34 1 0 0.953510 8.014715 5.316066 35 1 0 -2.208344 8.957927 4.130497 36 1 0 -2.739657 7.013078 8.931720 37 1 0 -1.023500 6.799305 10.475489 38 1 0 0.630540 5.783535 11.984232 39 1 0 3.191717 4.971155 8.635010 40 1 0 1.514457 5.971046 7.117714 41 1 0 1.950170 8.707153 2.381131 42 1 0 0.405458 10.868383 -0.977349 43 1 0 -1.620077 11.499986 0.395494 44 1 0 -0.926497 11.086834 4.818672 45 1 0 -0.258420 10.105041 6.133490 46 1 0 -0.459434 6.501158 3.614696 47 1 0 -2.233422 6.489518 3.626987 48 1 0 -1.363280 7.411818 2.393483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895833 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655785 4.232946 4.793052 0.000000 5 N 5.465208 3.901388 5.602822 2.833727 0.000000 6 N 5.932151 5.201284 6.241943 3.090312 1.352036 7 N 7.649788 5.378877 5.653024 4.465243 2.188366 8 N 2.552095 5.244561 7.431879 2.784460 4.357111 9 N 9.344775 12.672395 13.210588 9.039213 10.130009 10 C 7.215388 5.880030 6.218401 4.049773 2.082438 11 C 6.631111 4.071533 5.225791 3.778743 1.345561 12 C 4.111978 3.001380 5.819802 2.422203 1.446413 13 C 4.042792 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875740 2.436859 3.846913 15 C 3.701624 3.809252 5.599702 2.949531 5.052507 16 C 1.736779 4.211305 7.169751 2.945724 4.263207 17 C 1.719411 6.317019 9.540370 5.003184 5.931287 18 C 2.541085 6.331332 8.806095 4.104951 5.332736 19 C 8.190889 11.560393 12.310135 8.009568 9.135762 20 C 3.986164 7.617635 9.514762 4.782761 6.031353 21 C 4.702628 8.695762 10.862737 6.098530 7.015229 22 C 6.074934 9.921730 11.666174 6.984925 7.919289 23 C 6.761096 10.196343 11.260785 6.791585 7.966017 24 C 6.291548 9.298331 9.966226 5.639261 7.112472 25 C 4.977206 7.980666 9.022032 4.504082 6.096210 26 C 5.266803 2.371879 3.619181 2.355671 3.026419 27 C 6.425760 3.620458 2.345400 2.647563 3.662677 28 C 7.587080 4.073153 1.343353 4.030719 4.681027 29 C 7.825930 3.614677 2.347564 4.941177 5.159374 30 C 6.909559 2.344417 3.603893 4.791504 4.726955 31 C 5.596043 1.358424 4.058273 3.678795 3.697544 32 H 7.992285 6.954067 6.883939 4.778999 3.124255 33 H 6.832290 3.481870 4.982755 4.259370 2.135149 34 H 4.152552 4.778166 5.741805 0.975147 3.181420 35 H 2.840388 2.272332 6.215559 3.353163 4.125904 36 H 2.455739 7.228291 10.618628 6.066308 6.858893 37 H 4.426717 8.696514 11.380526 6.595555 7.263696 38 H 6.773529 10.779302 12.710987 8.004495 8.764687 39 H 7.115392 9.744802 9.815279 5.826375 7.440580 40 H 4.916539 7.368557 8.018364 3.656626 5.603504 41 H 6.572208 4.508162 2.587091 2.252231 3.767845 42 H 8.857832 4.504470 2.586076 5.983498 6.127140 43 H 7.341148 2.553453 4.504704 5.757970 5.456447 44 H 4.192032 2.293614 6.120143 3.357229 2.075654 45 H 3.519877 3.815272 6.768392 2.735856 2.038678 46 H 4.202092 4.644712 5.474529 2.605861 5.162417 47 H 3.441697 4.395128 6.574605 3.930899 5.958364 48 H 4.593708 3.481202 4.884391 3.352516 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405769 6.398029 0.000000 9 N 9.120965 11.183626 7.630402 0.000000 10 C 1.317228 1.358431 5.693059 9.864948 0.000000 11 C 2.201806 1.316914 5.648002 11.285111 2.085397 12 C 2.432743 3.601248 3.367183 10.032863 3.470694 13 C 3.305904 4.409366 2.975200 10.018141 4.293873 14 C 4.603985 5.896066 2.478615 10.050285 5.722242 15 C 5.734260 6.926690 3.180208 10.370846 6.775104 16 C 4.694270 6.421759 1.299494 8.886875 5.964212 17 C 6.013423 8.036878 2.302590 7.750878 7.326231 18 C 5.212056 7.342995 1.381418 6.859046 6.510147 19 C 8.191201 10.315440 6.490324 1.156906 9.021790 20 C 5.585386 7.821868 2.466975 5.385415 6.794289 21 C 6.483491 8.736097 3.729490 4.826090 7.647385 22 C 7.202682 9.446460 4.874348 3.504855 8.253498 23 C 7.133397 9.328710 5.087712 2.591600 8.087252 24 C 6.322776 8.473488 4.253274 3.507912 7.279006 25 C 5.496948 7.681116 2.874712 4.829508 6.591720 26 C 4.055345 4.388754 4.436094 11.362549 4.686230 27 C 4.435906 4.483472 5.202356 11.549763 4.812316 28 C 5.526271 5.073474 6.548392 12.868152 5.673274 29 C 6.217039 5.551856 7.214576 13.945325 6.354998 30 C 5.952538 5.471627 6.687910 13.800514 6.259747 31 C 4.938825 4.910871 5.360953 12.572992 5.474829 32 H 2.097375 2.149941 6.306084 9.547516 1.080732 33 H 3.230636 2.143583 6.153164 12.238747 3.144724 34 H 3.183381 4.948456 1.961204 8.168754 4.305861 35 H 5.087975 6.147961 3.317774 10.941570 6.150215 36 H 6.884290 8.930841 3.344343 7.699990 8.181711 37 H 6.847197 9.059582 4.065119 5.629829 8.038645 38 H 8.028151 10.253045 5.831571 3.483623 9.046578 39 H 6.587973 8.618465 4.893812 3.489406 7.420741 40 H 5.097228 7.171822 2.528033 5.643668 6.169207 41 H 4.220454 4.524304 4.955783 10.755299 4.599027 42 H 7.165151 6.279516 8.287543 14.949245 7.182958 43 H 6.744884 6.151138 7.440584 14.702874 7.030063 44 H 3.259608 3.965352 4.086844 10.966452 4.120348 45 H 2.507171 4.178439 2.754720 9.210428 3.736047 46 H 5.621555 6.933423 3.006141 9.654335 6.640450 47 H 6.627316 7.918427 3.469820 10.538764 7.732038 48 H 6.095212 6.952801 4.188047 11.338037 6.996791 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380492 1.552108 0.000000 14 C 4.801648 2.546742 1.563647 0.000000 15 C 5.891897 3.919458 2.561060 1.535051 0.000000 16 C 5.455924 2.975744 2.527324 1.506669 2.481832 17 C 7.229034 4.805515 4.827546 3.916472 4.667647 18 C 6.667988 4.391125 4.281426 3.673975 4.351633 19 C 10.330477 8.961172 8.939243 8.924431 9.274606 20 C 7.366248 5.365352 5.294168 4.938757 5.488071 21 C 8.345219 6.398590 6.530834 6.145091 6.774872 22 C 9.214934 7.475292 7.596901 7.342411 7.890600 23 C 9.213374 7.668136 7.634503 7.542100 7.939741 24 C 8.334240 6.830308 6.609506 6.601389 6.880594 25 C 7.367895 5.636546 5.356544 5.241277 5.570710 26 C 3.313427 2.514658 1.525440 2.537088 3.000441 27 C 3.711279 3.579587 2.535115 3.621904 3.666176 28 C 4.379459 4.715227 3.805638 4.765442 4.658598 29 C 4.705266 5.072306 4.346934 5.118571 5.099416 30 C 4.392305 4.384549 3.843940 4.416955 4.642285 31 C 3.702386 3.103890 2.557425 3.121707 3.620387 32 H 3.128339 4.456548 5.220771 6.623067 7.623290 33 H 1.080487 2.867039 3.580542 4.883182 5.917524 34 H 4.326820 2.644619 1.931329 2.507983 3.107120 35 H 4.933356 2.744576 2.164613 1.092171 2.154603 36 H 8.153284 5.766496 5.886867 4.952379 5.664550 37 H 8.588716 6.547013 6.816550 6.306907 7.048965 38 H 10.049048 8.333765 8.556341 8.272495 8.869293 39 H 8.581109 7.288546 6.952865 7.078239 7.222987 40 H 6.822734 5.152567 4.643058 4.617553 4.797661 41 H 3.979962 3.821845 2.729825 3.865832 3.819175 42 H 5.535998 6.119008 5.429691 6.169034 6.063392 43 H 5.047551 5.061103 4.689136 5.087620 5.353322 44 H 2.737432 1.090178 2.183709 2.824581 4.234388 45 H 3.301970 1.089541 2.177438 2.730622 4.176339 46 H 6.050630 4.215427 2.777058 2.167137 1.091028 47 H 6.849808 4.714548 3.512396 2.173207 1.092111 48 H 5.885036 4.246415 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718350 3.028920 2.501465 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198292 4.267479 1.434696 2.793822 24 C 5.540146 4.932866 3.762616 2.453797 2.418187 25 C 4.158404 3.753228 2.486497 3.719712 1.397670 26 C 3.869846 6.254711 5.768851 10.311381 6.779079 27 C 4.880529 7.249790 6.575021 10.562593 7.396994 28 C 6.130257 8.536178 7.923466 11.900647 8.774655 29 C 6.575740 8.987572 8.560701 12.938544 9.562234 30 C 5.867739 8.211905 7.964555 12.743811 9.100190 31 C 4.528020 6.853832 6.612097 11.496475 7.769606 32 H 6.742760 7.914506 7.011104 8.798116 7.081412 33 H 5.746391 7.658083 7.228181 11.255277 8.074451 34 H 2.474107 4.225376 3.211215 7.113465 3.810180 35 H 2.119766 4.262938 4.330782 9.802264 5.703118 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821508 2.743975 2.723855 4.582882 2.157278 38 H 6.860836 5.069336 4.645772 2.670527 3.401931 39 H 6.182213 5.870258 4.631731 2.672863 3.401049 40 H 3.778540 4.019621 2.684243 4.593211 2.146479 41 H 4.904322 7.156603 6.307585 9.811083 6.943516 42 H 7.639392 10.053118 9.636627 13.957833 10.632571 43 H 6.506231 8.763123 8.656875 13.628133 9.867356 44 H 3.400081 5.170461 5.022241 9.879291 6.135977 45 H 2.558892 3.943978 3.543068 8.124850 4.482529 46 H 2.770012 4.799537 4.202644 8.595160 5.103881 47 H 2.686102 4.466787 4.388921 9.434092 5.580482 48 H 3.436651 5.700044 5.408251 10.257260 6.537446 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042197 9.084501 9.045283 7.945174 6.735470 27 C 8.719936 9.630805 9.394178 8.181385 7.095193 28 C 10.100125 11.012928 10.754785 9.521513 8.457569 29 C 10.849757 11.861609 11.730242 10.552615 9.408166 30 C 10.321275 11.431538 11.461754 10.378831 9.147433 31 C 8.966266 10.098750 10.187345 9.154936 7.893501 32 H 7.840334 8.276799 8.007479 7.256924 6.763261 33 H 9.082924 10.036297 10.088881 9.190187 8.144436 34 H 5.130291 6.017339 5.859945 4.746436 3.564691 35 H 6.797622 8.066600 8.396719 7.543980 6.170923 36 H 2.929305 4.245968 5.259986 5.268296 4.272713 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285356 9.081959 8.713668 7.448291 6.462992 42 H 11.926874 12.928197 12.768841 11.570992 10.447673 43 H 11.040680 12.203097 12.317367 11.281483 10.017626 44 H 7.090731 8.244597 8.557830 7.787033 6.556645 45 H 5.413411 6.511697 6.812640 6.099639 4.913837 46 H 6.457841 7.445112 7.323669 6.167793 4.937660 47 H 6.776723 7.932029 8.084706 7.119838 5.808005 48 H 7.837832 8.941693 8.944268 7.835624 6.553109 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660978 5.655541 6.493287 7.263066 7.268233 33 H 3.139879 3.619073 4.026085 4.049350 3.616198 34 H 3.201537 3.615002 4.998084 5.879700 5.637723 35 H 2.758637 4.033982 4.985816 5.040567 4.088534 36 H 7.308526 8.324965 9.605879 10.026601 9.206679 37 H 8.337285 9.154996 10.520304 11.155506 10.503030 38 H 10.059579 10.651287 12.034962 12.853456 12.377001 39 H 8.172564 8.225653 9.514323 10.638489 10.605598 40 H 5.921350 6.165179 7.505936 8.506537 8.338118 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726120 3.969151 4.899078 4.952538 4.021220 45 H 3.460110 4.490119 5.708638 6.124916 5.416834 46 H 3.319205 3.651106 4.734083 5.440778 5.224097 47 H 4.011039 4.727885 5.640798 5.965558 5.414585 48 H 2.674017 3.196305 3.933210 4.245558 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516390 0.000000 33 H 3.128580 4.158446 0.000000 34 H 4.437025 4.934862 4.911514 0.000000 35 H 2.822058 7.124886 4.814846 3.506072 0.000000 36 H 7.851671 8.718844 8.589394 5.264572 5.207349 37 H 9.126911 8.298049 9.263238 5.657334 6.806058 38 H 11.029188 9.025795 10.875294 7.038957 8.934047 39 H 9.456501 7.310768 9.459482 5.028739 8.083666 40 H 7.142044 6.411451 7.557728 2.781579 5.630646 41 H 3.363022 5.300999 4.159860 3.175948 4.518452 42 H 3.383933 8.049190 4.813693 6.931872 6.047470 43 H 2.131760 8.058590 4.140113 6.556103 4.556135 44 H 2.785539 5.155752 2.705618 3.635896 2.578558 45 H 4.092608 4.583713 3.796953 2.550768 3.021598 46 H 4.245168 7.382248 6.227258 2.679911 3.059485 47 H 4.435594 8.574532 6.849003 3.916088 2.519364 48 H 3.077754 7.890651 5.746828 3.777895 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318214 0.000000 38 H 4.710397 2.458443 0.000000 39 H 6.280023 4.949500 4.293819 0.000000 40 H 4.740668 4.289742 4.949693 2.472887 0.000000 41 H 8.232533 8.831831 10.124650 7.389867 5.487382 42 H 11.088046 12.237925 13.925118 11.616280 9.525956 43 H 9.708396 11.138160 13.116476 11.561514 9.251093 44 H 6.066317 7.098724 9.049563 8.302147 6.116791 45 H 4.852512 5.510553 7.327814 6.672169 4.604531 46 H 5.807945 6.890395 8.470665 6.393384 4.055663 47 H 5.354492 6.961455 8.862519 7.537762 5.147872 48 H 6.693426 8.112302 9.930211 8.103178 5.716253 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458666 5.951108 4.496249 0.000000 45 H 4.572981 7.182440 6.060080 1.771719 0.000000 46 H 3.492032 6.395902 6.057940 4.764045 4.401443 47 H 4.896172 6.880265 5.993624 4.925797 4.822364 48 H 3.557667 5.141865 4.557524 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5206805017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2056 79. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2811 2692. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000142 -0.000000626 -0.000000552 2 9 0.000000069 -0.000000046 -0.000000166 3 9 0.000000741 0.000000834 0.000000374 4 8 0.000000205 0.000000192 0.000000089 5 7 -0.000000386 0.000000083 0.000000277 6 7 -0.000000476 0.000000332 0.000000742 7 7 -0.000000323 0.000000361 0.000000635 8 7 -0.000000047 -0.000000147 -0.000000263 9 7 -0.000000419 -0.000000094 0.000000043 10 6 -0.000000532 0.000000365 0.000000601 11 6 -0.000000329 0.000000338 0.000000720 12 6 -0.000000179 -0.000000104 0.000000119 13 6 0.000000014 0.000000114 0.000000073 14 6 0.000000211 -0.000000088 -0.000000276 15 6 0.000000445 -0.000000049 -0.000000386 16 6 0.000000125 -0.000000311 -0.000000375 17 6 -0.000000203 -0.000000635 -0.000000518 18 6 -0.000000132 -0.000000428 -0.000000283 19 6 -0.000000139 -0.000000350 0.000000212 20 6 -0.000000223 -0.000000345 -0.000000244 21 6 -0.000000405 -0.000000560 -0.000000303 22 6 -0.000000618 -0.000000427 -0.000000153 23 6 -0.000000322 -0.000000216 -0.000000110 24 6 -0.000000061 -0.000000027 -0.000000180 25 6 -0.000000023 -0.000000094 -0.000000111 26 6 0.000000307 0.000000200 0.000000070 27 6 0.000000430 0.000000440 0.000000201 28 6 0.000000500 0.000000620 0.000000292 29 6 0.000000539 0.000000535 0.000000176 30 6 0.000000369 0.000000289 0.000000070 31 6 0.000000203 0.000000173 -0.000000025 32 1 -0.000000587 0.000000447 0.000000859 33 1 -0.000000274 0.000000289 0.000000473 34 1 0.000000078 0.000000130 0.000000005 35 1 0.000000142 -0.000000236 -0.000000323 36 1 -0.000000313 -0.000000784 -0.000000631 37 1 -0.000000511 -0.000000740 -0.000000357 38 1 -0.000000599 -0.000000639 -0.000000195 39 1 0.000000089 0.000000116 0.000000087 40 1 0.000000151 0.000000023 -0.000000062 41 1 0.000000441 0.000000538 0.000000273 42 1 0.000000641 0.000000656 0.000000252 43 1 0.000000339 0.000000235 0.000000008 44 1 -0.000000248 -0.000000131 0.000000076 45 1 -0.000000349 -0.000000147 0.000000070 46 1 0.000000594 0.000000058 -0.000000317 47 1 0.000000588 -0.000000186 -0.000000596 48 1 0.000000620 0.000000042 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000859 RMS 0.000000372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000076 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= 7.73D-12 DEPred=-5.82D-12 R=-1.33D+00 Trust test=-1.33D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00232 0.00300 0.00367 0.00531 0.00792 Eigenvalues --- 0.01017 0.01219 0.01468 0.01644 0.01693 Eigenvalues --- 0.01828 0.01953 0.02018 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02234 Eigenvalues --- 0.02238 0.02249 0.02256 0.02264 0.02277 Eigenvalues --- 0.02295 0.02302 0.02315 0.02328 0.02508 Eigenvalues --- 0.02609 0.02827 0.03302 0.03587 0.04346 Eigenvalues --- 0.04786 0.05122 0.05284 0.05491 0.05591 Eigenvalues --- 0.05713 0.05959 0.06406 0.06696 0.07085 Eigenvalues --- 0.07492 0.08258 0.09151 0.09579 0.12797 Eigenvalues --- 0.15626 0.15840 0.15920 0.15995 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16026 Eigenvalues --- 0.16035 0.16092 0.16851 0.17292 0.17687 Eigenvalues --- 0.19337 0.19919 0.21406 0.22041 0.22312 Eigenvalues --- 0.22803 0.23090 0.23416 0.23660 0.23905 Eigenvalues --- 0.24144 0.24674 0.24979 0.25001 0.25104 Eigenvalues --- 0.25323 0.25681 0.25898 0.26238 0.27007 Eigenvalues --- 0.28565 0.29005 0.29566 0.30631 0.31129 Eigenvalues --- 0.32885 0.34379 0.34462 0.34601 0.34727 Eigenvalues --- 0.34770 0.35029 0.35109 0.35371 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35632 0.35669 Eigenvalues --- 0.35881 0.35985 0.36104 0.36689 0.38105 Eigenvalues --- 0.39742 0.40460 0.40818 0.42716 0.42855 Eigenvalues --- 0.43424 0.44419 0.45858 0.46107 0.47015 Eigenvalues --- 0.47225 0.47300 0.47758 0.48054 0.48328 Eigenvalues --- 0.48438 0.49064 0.50448 0.52293 0.52492 Eigenvalues --- 0.53206 0.53981 0.55697 0.59829 0.63423 Eigenvalues --- 0.66631 1.22037 1.31600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.37831296D-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= 2.32084605D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 -0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 -0.00000 1.86977 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.923868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972967 7.928167 6.664824 2 9 0 -2.016159 10.804531 2.820275 3 9 0 2.344718 9.414222 -0.075983 4 8 0 1.087809 8.427456 4.442844 5 7 0 1.127882 11.183894 5.098883 6 7 0 2.113235 10.903712 5.981255 7 7 0 2.743763 12.571405 4.596203 8 7 0 -0.486062 7.382811 6.488525 9 7 0 3.760073 4.253396 12.002157 10 6 0 3.054957 11.758953 5.639475 11 6 0 1.526755 12.177198 4.283543 12 6 0 -0.105708 10.428688 5.104398 13 6 0 -0.056835 9.192873 4.166627 14 6 0 -1.345902 8.330532 4.365782 15 6 0 -1.351050 7.105484 3.440787 16 6 0 -1.469465 7.876118 5.796967 17 6 0 -2.189813 7.236928 8.030560 18 6 0 -0.870092 7.019968 7.764919 19 6 0 2.981426 4.724967 11.288182 20 6 0 0.124256 6.439277 8.684708 21 6 0 -0.111611 6.383491 10.062077 22 6 0 0.818862 5.820903 10.917623 23 6 0 2.013457 5.308032 10.404200 24 6 0 2.264037 5.367420 9.031252 25 6 0 1.324920 5.929190 8.183009 26 6 0 0.055924 9.654896 2.717218 27 6 0 1.166431 9.314371 1.949497 28 6 0 1.262903 9.758377 0.642230 29 6 0 0.289379 10.541642 0.048764 30 6 0 -0.823597 10.889388 0.803624 31 6 0 -0.916905 10.443671 2.108422 32 1 0 3.998595 11.804203 6.164338 33 1 0 0.904367 12.576041 3.495502 34 1 0 0.953492 8.014714 5.316064 35 1 0 -2.208359 8.957949 4.130509 36 1 0 -2.739678 7.013014 8.931698 37 1 0 -1.023557 6.799195 10.475473 38 1 0 0.630502 5.783463 11.984217 39 1 0 3.191790 4.971318 8.635022 40 1 0 1.514512 5.971170 7.117724 41 1 0 1.950151 8.707139 2.381127 42 1 0 0.405458 10.868390 -0.977347 43 1 0 -1.620071 11.500009 0.395498 44 1 0 -0.926481 11.086850 4.818664 45 1 0 -0.258438 10.105043 6.133488 46 1 0 -0.459472 6.501171 3.614674 47 1 0 -2.233460 6.489539 3.626986 48 1 0 -1.363329 7.411842 2.393477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895866 0.000000 3 F 8.713473 5.416505 0.000000 4 O 4.655790 4.232947 4.793050 0.000000 5 N 5.465244 3.901406 5.602828 2.833716 0.000000 6 N 5.932166 5.201301 6.241979 3.090316 1.352037 7 N 7.649827 5.378906 5.652997 4.465201 2.188366 8 N 2.552095 5.244561 7.431872 2.784450 4.357081 9 N 9.344779 12.672379 13.210557 9.039192 10.129927 10 C 7.215409 5.880053 6.218414 4.049750 2.082438 11 C 6.631159 4.071562 5.225761 3.778706 1.345561 12 C 4.112020 3.001383 5.819800 2.422203 1.446413 13 C 4.042807 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993077 5.875742 2.436859 3.846911 15 C 3.701598 3.809246 5.599701 2.949536 5.052506 16 C 1.736779 4.211316 7.169749 2.945721 4.263205 17 C 1.719411 6.317042 9.540368 5.003185 5.931304 18 C 2.541085 6.331342 8.806089 4.104946 5.332722 19 C 8.190892 11.560381 12.310108 8.009548 9.135687 20 C 3.986166 7.617637 9.514750 4.782750 6.031318 21 C 4.702628 8.695780 10.862741 6.098539 7.015234 22 C 6.074934 9.921741 11.666172 6.984928 7.919274 23 C 6.761099 10.196334 11.260762 6.791568 7.965952 24 C 6.291551 9.298306 9.966185 5.639222 7.112366 25 C 4.977210 7.980644 9.021995 4.504041 6.096111 26 C 5.266817 2.371879 3.619182 2.355670 3.026427 27 C 6.425767 3.620458 2.345400 2.647561 3.662682 28 C 7.587088 4.073152 1.343353 4.030717 4.681035 29 C 7.825944 3.614677 2.347564 4.941175 5.159388 30 C 6.909580 2.344417 3.603893 4.791503 4.726971 31 C 5.596065 1.358424 4.058273 3.678794 3.697560 32 H 7.992297 6.954090 6.883961 4.778979 3.124255 33 H 6.832353 3.481904 4.982692 4.259327 2.135149 34 H 4.152556 4.778167 5.741804 0.975147 3.181397 35 H 2.840392 2.272338 6.215567 3.353163 4.125905 36 H 2.455737 7.228317 10.618625 6.066310 6.858916 37 H 4.426717 8.696553 11.380548 6.595583 7.263745 38 H 6.773529 10.779322 12.710994 8.004507 8.764694 39 H 7.115396 9.744763 9.815220 5.826318 7.440437 40 H 4.916545 7.368520 8.018308 3.656555 5.603364 41 H 6.572209 4.508162 2.587092 2.252228 3.767843 42 H 8.857846 4.504469 2.586076 5.983497 6.127154 43 H 7.341173 2.553452 4.504704 5.757969 5.456464 44 H 4.192098 2.293614 6.120131 3.357228 2.075655 45 H 3.519911 3.815265 6.768396 2.735865 2.038678 46 H 4.202069 4.644702 5.474514 2.605862 5.162409 47 H 3.441654 4.395129 6.574608 3.930900 5.958362 48 H 4.593684 3.481191 4.884401 3.352530 5.268181 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405726 6.397981 0.000000 9 N 9.120858 11.183484 7.630403 0.000000 10 C 1.317228 1.358431 5.693007 9.864802 0.000000 11 C 2.201806 1.316914 5.647967 11.285006 2.085397 12 C 2.432743 3.601248 3.367172 10.032825 3.470694 13 C 3.305912 4.409350 2.975192 10.018121 4.293868 14 C 4.603981 5.896055 2.478616 10.050286 5.722231 15 C 5.734265 6.926671 3.180223 10.370875 6.775094 16 C 4.694255 6.421748 1.299494 8.886875 5.964194 17 C 6.013416 8.036891 2.302589 7.750883 7.326227 18 C 5.212022 7.342967 1.381418 6.859048 6.510108 19 C 8.191100 10.315311 6.490325 1.156906 9.021655 20 C 5.585327 7.821808 2.466975 5.385416 6.794219 21 C 6.483475 8.736087 3.729494 4.826090 7.647362 22 C 7.202644 9.446421 4.874351 3.504856 8.253448 23 C 7.133305 9.328599 5.087712 2.591600 8.087133 24 C 6.322638 8.473322 4.253271 3.507912 7.278833 25 C 5.496820 7.680971 2.874708 4.829508 6.591566 26 C 4.055369 4.388746 4.436088 11.362527 4.686240 27 C 4.435935 4.483448 5.202349 11.549737 4.812323 28 C 5.526305 5.073458 6.548386 12.868124 5.673290 29 C 6.217073 5.551860 7.214572 13.945299 6.355023 30 C 5.952567 5.471645 6.687908 13.800492 6.259774 31 C 4.938849 4.910886 5.360951 12.572972 5.474851 32 H 2.097375 2.149941 6.306025 9.547341 1.080732 33 H 3.230637 2.143582 6.153139 12.238654 3.144723 34 H 3.183362 4.948404 1.961194 8.168736 4.305819 35 H 5.087970 6.147964 3.317771 10.941565 6.150212 36 H 6.884288 8.930865 3.344343 7.699998 8.181715 37 H 6.847227 9.059631 4.065128 5.629829 8.038679 38 H 8.028138 10.253037 5.831575 3.483624 9.046558 39 H 6.587796 8.618242 4.893807 3.489406 7.420514 40 H 5.097058 7.171626 2.528026 5.643667 6.169005 41 H 4.220480 4.524261 4.955774 10.755271 4.599021 42 H 7.165186 6.279522 8.287540 14.949218 7.182985 43 H 6.744911 6.151168 7.440582 14.702853 7.030094 44 H 3.259606 3.965360 4.086846 10.966424 4.120351 45 H 2.507166 4.178444 2.754708 9.210401 3.736047 46 H 5.621557 6.933387 3.006163 9.654374 6.640430 47 H 6.627313 7.918411 3.469833 10.538798 7.732024 48 H 6.095229 6.952791 4.188061 11.338067 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380478 1.552108 0.000000 14 C 4.801642 2.546742 1.563646 0.000000 15 C 5.891883 3.919459 2.561060 1.535051 0.000000 16 C 5.455922 2.975752 2.527326 1.506669 2.481831 17 C 7.229058 4.805543 4.827555 3.916472 4.667634 18 C 6.667975 4.391131 4.281426 3.673977 4.351638 19 C 10.330382 8.961139 8.939226 8.924432 9.274633 20 C 7.366207 5.365343 5.294161 4.938758 5.488084 21 C 8.345223 6.398612 6.530846 6.145097 6.774877 22 C 9.214913 7.475299 7.596905 7.342415 7.890611 23 C 9.213293 7.668108 7.634488 7.542101 7.939764 24 C 8.334111 6.830250 6.609471 6.601387 6.880627 25 C 7.367780 5.636490 5.356510 5.241274 5.570741 26 C 3.313417 2.514659 1.525440 2.537089 3.000438 27 C 3.711252 3.579587 2.535115 3.621904 3.666175 28 C 4.379438 4.715226 3.805638 4.765443 4.658596 29 C 4.705263 5.072306 4.346935 5.118574 5.099413 30 C 4.392317 4.384549 3.843941 4.416958 4.642281 31 C 3.702398 3.103891 2.557426 3.121709 3.620382 32 H 3.128339 4.456548 5.220767 6.623054 7.623280 33 H 1.080486 2.867041 3.580523 4.883180 5.917508 34 H 4.326778 2.644613 1.931328 2.507986 3.107134 35 H 4.933363 2.744572 2.164613 1.092171 2.154604 36 H 8.153318 5.766529 5.886878 4.952379 5.664533 37 H 8.588772 6.547069 6.816581 6.306919 7.048962 38 H 10.049055 8.333789 8.556355 8.272502 8.869300 39 H 8.580934 7.288463 6.952816 7.078233 7.223028 40 H 6.822574 5.152481 4.643002 4.617547 4.797705 41 H 3.979920 3.821843 2.729824 3.865831 3.819176 42 H 5.535996 6.119007 5.429691 6.169037 6.063390 43 H 5.047573 5.061102 4.689136 5.087623 5.353317 44 H 2.737441 1.090178 2.183709 2.824590 4.234393 45 H 3.301975 1.089541 2.177439 2.730614 4.176338 46 H 6.050601 4.215426 2.777054 2.167137 1.091028 47 H 6.849800 4.714549 3.512396 2.173208 1.092111 48 H 5.885029 4.246418 2.832501 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228245 1.363561 0.000000 19 C 7.739096 6.607856 5.702158 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718354 3.028917 2.501466 3.717648 1.398531 22 C 5.973396 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198296 4.267480 1.434696 2.793823 24 C 5.540144 4.932872 3.762616 2.453798 2.418188 25 C 4.158402 3.753233 2.486498 3.719713 1.397671 26 C 3.869847 6.254718 5.768851 10.311362 6.779072 27 C 4.880527 7.249791 6.575017 10.562570 7.396983 28 C 6.130257 8.536180 7.923462 11.900623 8.774645 29 C 6.575743 8.987580 8.560702 12.938522 9.562228 30 C 5.867744 8.211919 7.964560 12.743792 9.100187 31 C 4.528026 6.853846 6.612102 11.496458 7.769603 32 H 6.742736 7.914491 7.011054 8.797954 7.081327 33 H 5.746399 7.658121 7.228179 11.255194 8.074423 34 H 2.474105 4.225376 3.211210 7.113448 3.810170 35 H 2.119766 4.262939 4.330781 9.802259 5.703116 36 H 3.490691 1.079139 2.203809 6.596909 2.931262 37 H 4.821515 2.743968 2.723856 4.582881 2.157279 38 H 6.860840 5.069334 4.645773 2.670528 3.401931 39 H 6.182209 5.870265 4.631732 2.672864 3.401050 40 H 3.778536 4.019630 2.684246 4.593210 2.146479 41 H 4.904317 7.156598 6.307577 9.811057 6.943502 42 H 7.639396 10.053125 9.636628 13.957810 10.632564 43 H 6.506238 8.763140 8.656881 13.628115 9.867354 44 H 3.400105 5.170510 5.022263 9.879269 6.135982 45 H 2.558895 3.944005 3.543075 8.124827 4.482524 46 H 2.770012 4.799528 4.202654 8.595197 5.103903 47 H 2.686096 4.466762 4.388920 9.434123 5.580494 48 H 3.436650 5.700033 5.408257 10.257289 6.537460 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781852 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042208 9.084505 9.045267 7.945140 6.735437 27 C 8.719943 9.630805 9.394158 8.181346 7.095156 28 C 10.100132 11.012928 10.754765 9.521474 8.457534 29 C 10.849767 11.861612 11.730225 10.552580 9.408135 30 C 10.321288 11.431544 11.461740 10.378800 9.147405 31 C 8.966281 10.098757 10.187333 9.154906 7.893474 32 H 7.840298 8.276732 8.007337 7.256725 6.763087 33 H 9.082939 10.036288 10.088813 9.190073 8.144336 34 H 5.130299 6.017341 5.859930 4.746400 3.564651 35 H 6.797624 8.066601 8.396715 7.543972 6.170915 36 H 2.929299 4.245967 5.259992 5.268307 4.272723 37 H 1.084137 2.132383 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285360 9.081956 8.713646 7.448248 6.462952 42 H 11.926884 12.928200 12.768823 11.570957 10.447642 43 H 11.040695 12.203104 12.317354 11.281453 10.017600 44 H 7.090767 8.244617 8.557814 7.786988 6.556606 45 H 5.413439 6.511711 6.812621 6.099590 4.913788 46 H 6.457853 7.445131 7.323703 6.167837 4.937703 47 H 6.776717 7.932033 8.084732 7.119883 5.808047 48 H 7.837840 8.941707 8.944293 7.835656 6.553138 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392550 2.375050 2.714942 2.388914 1.381980 32 H 5.660991 5.655555 6.493311 7.263098 7.268265 33 H 3.139853 3.619020 4.026033 4.049321 3.616195 34 H 3.201536 3.615001 4.998082 5.879700 5.637723 35 H 2.758642 4.033988 4.985824 5.040578 4.088544 36 H 7.308536 8.324966 9.605881 10.026610 9.206695 37 H 8.337316 9.155022 10.520329 11.155535 10.503063 38 H 10.059593 10.651298 12.034972 12.853469 12.377017 39 H 8.172513 8.225596 9.514267 10.638436 10.605550 40 H 5.921298 6.165121 7.505882 8.506489 8.338074 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726113 3.969142 4.899066 4.952526 4.021210 45 H 3.460110 4.490122 5.708640 6.124915 5.416831 46 H 3.319193 3.651092 4.734067 5.440763 5.224083 47 H 4.011040 4.727886 5.640800 5.965562 5.414588 48 H 2.674019 3.196313 3.933216 4.245559 3.861641 31 32 33 34 35 31 C 0.000000 32 H 6.516414 0.000000 33 H 3.128583 4.158445 0.000000 34 H 4.437025 4.934820 4.911473 0.000000 35 H 2.822067 7.124879 4.814862 3.506072 0.000000 36 H 7.851688 8.718836 8.589445 5.264572 5.207349 37 H 9.126945 8.298072 9.263306 5.657359 6.806067 38 H 11.029204 9.025761 10.875311 7.038967 8.934049 39 H 9.456455 7.310508 9.459322 5.028689 8.083655 40 H 7.141999 6.411231 7.557585 2.781508 5.630636 41 H 3.363022 5.301001 4.159796 3.175946 4.518456 42 H 3.383933 8.049226 4.813665 6.931871 6.047481 43 H 2.131760 8.058626 4.140128 6.556103 4.556145 44 H 2.785532 5.155754 2.705633 3.635894 2.578564 45 H 4.092604 4.583713 3.796961 2.550771 3.021580 46 H 4.245155 7.382229 6.227223 2.679928 3.059485 47 H 4.435596 8.574516 6.848997 3.916097 2.519368 48 H 3.077749 7.890656 5.746813 3.777914 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318196 0.000000 38 H 4.710391 2.458441 0.000000 39 H 6.280037 4.949500 4.293819 0.000000 40 H 4.740682 4.289743 4.949693 2.472885 0.000000 41 H 8.232529 8.831852 10.124657 7.389805 5.487317 42 H 11.088056 12.237954 13.925131 11.616227 9.525908 43 H 9.708416 11.138194 13.116493 11.561469 9.251053 44 H 6.066372 7.098795 9.049600 8.302077 6.116723 45 H 4.852544 5.510615 7.327845 6.672097 4.604452 46 H 5.807932 6.890397 8.470679 6.393439 4.055721 47 H 5.354461 6.961432 8.862514 7.537823 5.147937 48 H 6.693410 8.112302 9.930221 8.103219 5.716294 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458657 5.951095 4.496239 0.000000 45 H 4.572987 7.182439 6.060074 1.771718 0.000000 46 H 3.492021 6.395886 6.057926 4.764047 4.401447 47 H 4.896173 6.880269 5.993627 4.925806 4.822358 48 H 3.557681 5.141866 4.557515 4.424710 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308878 0.0724181 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5220811425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000011 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1334 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3128 1506. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000145 -0.000000521 -0.000000551 2 9 0.000000133 -0.000000159 -0.000000060 3 9 0.000000621 0.000000864 0.000000461 4 8 0.000000013 0.000000364 -0.000000015 5 7 -0.000000519 0.000000584 0.000001038 6 7 -0.000000096 -0.000000583 -0.000000549 7 7 -0.000000741 0.000000754 0.000001044 8 7 0.000000188 -0.000000418 -0.000000008 9 7 -0.000000370 -0.000000265 0.000000148 10 6 -0.000000728 0.000000666 0.000001271 11 6 0.000000261 -0.000000160 -0.000000141 12 6 -0.000000513 0.000000250 0.000000404 13 6 0.000000604 0.000000036 -0.000000201 14 6 0.000000004 -0.000000414 -0.000000311 15 6 0.000000791 0.000000023 -0.000000452 16 6 -0.000000245 -0.000000076 -0.000000404 17 6 -0.000000237 -0.000000709 -0.000000430 18 6 -0.000000154 -0.000000270 -0.000000474 19 6 -0.000000342 -0.000000043 -0.000000045 20 6 -0.000000134 -0.000000397 -0.000000125 21 6 -0.000000383 -0.000000405 -0.000000374 22 6 -0.000000279 -0.000000550 -0.000000145 23 6 -0.000000416 -0.000000230 -0.000000116 24 6 0.000000036 -0.000000155 0.000000095 25 6 -0.000000236 -0.000000122 -0.000000065 26 6 0.000000129 0.000000323 0.000000087 27 6 0.000000320 0.000000571 0.000000185 28 6 0.000000765 0.000000528 0.000000149 29 6 0.000000451 0.000000556 0.000000311 30 6 0.000000353 0.000000316 -0.000000016 31 6 0.000000259 0.000000076 0.000000146 32 1 -0.000000597 0.000000476 0.000000891 33 1 -0.000000393 0.000000180 0.000000470 34 1 0.000000055 -0.000000007 0.000000227 35 1 0.000000170 -0.000000248 -0.000000402 36 1 -0.000000300 -0.000000835 -0.000000602 37 1 -0.000000532 -0.000000658 -0.000000436 38 1 -0.000000565 -0.000000610 -0.000000278 39 1 -0.000000046 0.000000085 0.000000112 40 1 0.000000069 0.000000018 -0.000000131 41 1 0.000000445 0.000000503 0.000000229 42 1 0.000000644 0.000000639 0.000000197 43 1 0.000000371 0.000000204 -0.000000035 44 1 -0.000000332 -0.000000104 0.000000060 45 1 -0.000000257 -0.000000105 0.000000065 46 1 0.000000482 0.000000076 -0.000000338 47 1 0.000000492 -0.000000189 -0.000000570 48 1 0.000000613 0.000000141 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001271 RMS 0.000000418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000604 RMS 0.000000113 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= 1.82D-11 DEPred=-4.92D-11 R=-3.69D-01 Trust test=-3.69D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00232 0.00300 0.00367 0.00531 0.00792 Eigenvalues --- 0.01017 0.01219 0.01468 0.01644 0.01693 Eigenvalues --- 0.01828 0.01953 0.02018 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02234 Eigenvalues --- 0.02238 0.02249 0.02256 0.02264 0.02277 Eigenvalues --- 0.02295 0.02302 0.02315 0.02328 0.02508 Eigenvalues --- 0.02609 0.02827 0.03302 0.03587 0.04346 Eigenvalues --- 0.04786 0.05122 0.05284 0.05491 0.05591 Eigenvalues --- 0.05713 0.05959 0.06406 0.06696 0.07085 Eigenvalues --- 0.07492 0.08258 0.09151 0.09579 0.12797 Eigenvalues --- 0.15626 0.15840 0.15920 0.15995 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16026 Eigenvalues --- 0.16035 0.16092 0.16851 0.17292 0.17687 Eigenvalues --- 0.19337 0.19919 0.21406 0.22041 0.22312 Eigenvalues --- 0.22803 0.23090 0.23416 0.23660 0.23905 Eigenvalues --- 0.24144 0.24674 0.24979 0.25001 0.25104 Eigenvalues --- 0.25323 0.25681 0.25898 0.26238 0.27007 Eigenvalues --- 0.28565 0.29005 0.29566 0.30631 0.31129 Eigenvalues --- 0.32885 0.34379 0.34462 0.34601 0.34727 Eigenvalues --- 0.34770 0.35029 0.35109 0.35371 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35632 0.35669 Eigenvalues --- 0.35881 0.35985 0.36104 0.36689 0.38105 Eigenvalues --- 0.39742 0.40460 0.40818 0.42716 0.42855 Eigenvalues --- 0.43424 0.44419 0.45858 0.46107 0.47015 Eigenvalues --- 0.47225 0.47300 0.47758 0.48054 0.48328 Eigenvalues --- 0.48438 0.49064 0.50448 0.52293 0.52492 Eigenvalues --- 0.53206 0.53981 0.55697 0.59829 0.63423 Eigenvalues --- 0.66631 1.22037 1.31600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.87449361D-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: 0.44601 0.55399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 -0.00000 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D98 -3.13546 0.00000 -0.00000 -0.00000 -0.00000 -3.13546 D99 3.13864 -0.00000 -0.00000 0.00000 -0.00000 3.13864 D100 0.00360 0.00000 -0.00000 -0.00000 -0.00000 0.00360 D101 -3.12467 -0.00000 -0.00000 0.00000 -0.00000 -3.12467 D102 0.01280 0.00000 -0.00000 0.00000 0.00000 0.01280 D103 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 D104 3.13660 0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 0.00000 0.00000 -0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 -0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 -0.00000 0.00000 -3.13786 D108 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D109 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 -0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 -0.00000 -0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00028 D116 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 -0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 0.00000 -0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 -0.00000 0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-5.644990D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972954 7.928191 6.664831 2 9 0 -2.016159 10.804521 2.820276 3 9 0 2.344725 9.414231 -0.075982 4 8 0 1.087819 8.427459 4.442846 5 7 0 1.127874 11.183907 5.098874 6 7 0 2.113243 10.903729 5.981229 7 7 0 2.743726 12.571453 4.596195 8 7 0 -0.486057 7.382803 6.488525 9 7 0 3.760049 4.253350 12.002159 10 6 0 3.054944 11.758995 5.639454 11 6 0 1.526723 12.177227 4.283540 12 6 0 -0.105707 10.428687 5.104398 13 6 0 -0.056828 9.192872 4.166628 14 6 0 -1.345891 8.330525 4.365781 15 6 0 -1.351030 7.105474 3.440791 16 6 0 -1.469456 7.876118 5.796969 17 6 0 -2.189803 7.236949 8.030567 18 6 0 -0.870087 7.019972 7.764923 19 6 0 2.981408 4.724932 11.288184 20 6 0 0.124257 6.439273 8.684712 21 6 0 -0.111597 6.383517 10.062084 22 6 0 0.818870 5.820919 10.917630 23 6 0 2.013446 5.308007 10.404202 24 6 0 2.264013 5.367366 9.031251 25 6 0 1.324901 5.929146 8.183008 26 6 0 0.055929 9.654895 2.717219 27 6 0 1.166438 9.314375 1.949498 28 6 0 1.262908 9.758382 0.642231 29 6 0 0.289380 10.541642 0.048765 30 6 0 -0.823597 10.889383 0.803624 31 6 0 -0.916903 10.443665 2.108423 32 1 0 3.998587 11.804255 6.164308 33 1 0 0.904319 12.576067 3.495510 34 1 0 0.953502 8.014713 5.316064 35 1 0 -2.208351 8.957937 4.130502 36 1 0 -2.739668 7.013045 8.931709 37 1 0 -1.023528 6.799253 10.475481 38 1 0 0.630521 5.783502 11.984226 39 1 0 3.191752 4.971232 8.635018 40 1 0 1.514482 5.971104 7.117720 41 1 0 1.950161 8.707147 2.381128 42 1 0 0.405458 10.868390 -0.977347 43 1 0 -1.620074 11.500000 0.395499 44 1 0 -0.926489 11.086840 4.818671 45 1 0 -0.258425 10.105041 6.133490 46 1 0 -0.459452 6.501163 3.614685 47 1 0 -2.233440 6.489528 3.626985 48 1 0 -1.363302 7.411830 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895848 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655788 4.232946 4.793051 0.000000 5 N 5.465226 3.901395 5.602822 2.833722 0.000000 6 N 5.932161 5.201291 6.241955 3.090312 1.352036 7 N 7.649808 5.378888 5.653008 4.465224 2.188366 8 N 2.552095 5.244561 7.431876 2.784456 4.357098 9 N 9.344777 12.672387 13.210576 9.039204 10.129971 10 C 7.215400 5.880039 6.218403 4.049763 2.082438 11 C 6.631135 4.071544 5.225773 3.778726 1.345561 12 C 4.111999 3.001382 5.819801 2.422203 1.446413 13 C 4.042799 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993076 5.875741 2.436859 3.846912 15 C 3.701612 3.809250 5.599702 2.949532 5.052506 16 C 1.736779 4.211310 7.169751 2.945723 4.263207 17 C 1.719411 6.317029 9.540370 5.003186 5.931297 18 C 2.541085 6.331337 8.806094 4.104950 5.332731 19 C 8.190891 11.560387 12.310125 8.009560 9.135727 20 C 3.986165 7.617636 9.514758 4.782757 6.031338 21 C 4.702628 8.695770 10.862740 6.098535 7.015233 22 C 6.074934 9.921734 11.666175 6.984928 7.919283 23 C 6.761097 10.196338 11.260777 6.791578 7.965987 24 C 6.291549 9.298319 9.966209 5.639244 7.112423 25 C 4.977208 7.980655 9.022017 4.504064 6.096164 26 C 5.266810 2.371879 3.619182 2.355671 3.026421 27 C 6.425764 3.620458 2.345400 2.647562 3.662678 28 C 7.587084 4.073153 1.343353 4.030718 4.681028 29 C 7.825936 3.614677 2.347564 4.941176 5.159378 30 C 6.909568 2.344417 3.603893 4.791504 4.726960 31 C 5.596053 1.358424 4.058273 3.678794 3.697549 32 H 7.992294 6.954076 6.883945 4.778990 3.124255 33 H 6.832320 3.481883 4.982723 4.259350 2.135149 34 H 4.152555 4.778166 5.741805 0.975147 3.181410 35 H 2.840390 2.272335 6.215563 3.353163 4.125904 36 H 2.455738 7.228303 10.618627 6.066310 6.858907 37 H 4.426717 8.696531 11.380537 6.595569 7.263721 38 H 6.773529 10.779310 12.710992 8.004502 8.764692 39 H 7.115394 9.744784 9.815254 5.826349 7.440513 40 H 4.916542 7.368540 8.018340 3.656594 5.603439 41 H 6.572209 4.508162 2.587091 2.252230 3.767843 42 H 8.857839 4.504470 2.586076 5.983498 6.127144 43 H 7.341160 2.553453 4.504704 5.757969 5.456453 44 H 4.192062 2.293614 6.120139 3.357229 2.075655 45 H 3.519896 3.815270 6.768393 2.735860 2.038678 46 H 4.202081 4.644708 5.474523 2.605862 5.162413 47 H 3.441676 4.395129 6.574607 3.930899 5.958363 48 H 4.593696 3.481197 4.884396 3.352521 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405750 6.398008 0.000000 9 N 9.120916 11.183562 7.630403 0.000000 10 C 1.317228 1.358431 5.693037 9.864882 0.000000 11 C 2.201806 1.316914 5.647986 11.285063 2.085397 12 C 2.432743 3.601248 3.367177 10.032844 3.470694 13 C 3.305907 4.409358 2.975197 10.018132 4.293871 14 C 4.603984 5.896061 2.478615 10.050286 5.722237 15 C 5.734261 6.926681 3.180216 10.370861 6.775099 16 C 4.694264 6.421755 1.299494 8.886875 5.964205 17 C 6.013424 8.036887 2.302590 7.750881 7.326233 18 C 5.212043 7.342984 1.381418 6.859047 6.510132 19 C 8.191155 10.315382 6.490325 1.156906 9.021730 20 C 5.585361 7.821843 2.466975 5.385415 6.794260 21 C 6.483487 8.736095 3.729492 4.826090 7.647379 22 C 7.202667 9.446445 4.874349 3.504855 8.253479 23 C 7.133355 9.328660 5.087712 2.591600 8.087199 24 C 6.322712 8.473413 4.253272 3.507912 7.278927 25 C 5.496889 7.681051 2.874710 4.829508 6.591650 26 C 4.055354 4.388749 4.436092 11.362540 4.686233 27 C 4.435916 4.483459 5.202354 11.549753 4.812317 28 C 5.526282 5.073463 6.548390 12.868141 5.673278 29 C 6.217051 5.551853 7.214574 13.945314 6.355006 30 C 5.952548 5.471631 6.687910 13.800504 6.259756 31 C 4.938834 4.910875 5.360952 12.572983 5.474837 32 H 2.097375 2.149941 6.306059 9.547437 1.080732 33 H 3.230636 2.143582 6.153152 12.238704 3.144724 34 H 3.183372 4.948434 1.961200 8.168746 4.305843 35 H 5.087973 6.147962 3.317773 10.941568 6.150214 36 H 6.884294 8.930856 3.344343 7.699994 8.181718 37 H 6.847216 9.059609 4.065123 5.629829 8.038665 38 H 8.028148 10.253045 5.831573 3.483623 9.046573 39 H 6.587890 8.618363 4.893810 3.489406 7.420636 40 H 5.097148 7.171732 2.528030 5.643668 6.169115 41 H 4.220462 4.524283 4.955780 10.755288 4.599023 42 H 7.165163 6.279514 8.287542 14.949234 7.182966 43 H 6.744893 6.151148 7.440583 14.702864 7.030074 44 H 3.259608 3.965356 4.086843 10.966436 4.120350 45 H 2.507169 4.178441 2.754714 9.210412 3.736047 46 H 5.621555 6.933407 3.006152 9.654355 6.640441 47 H 6.627314 7.918419 3.469827 10.538783 7.732032 48 H 6.095217 6.952794 4.188054 11.338052 6.996791 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380484 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891889 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975748 2.527325 1.506669 2.481832 17 C 7.229047 4.805529 4.827551 3.916472 4.667641 18 C 6.667983 4.391128 4.281426 3.673976 4.351635 19 C 10.330433 8.961155 8.939235 8.924432 9.274620 20 C 7.366230 5.365347 5.294165 4.938758 5.488078 21 C 8.345222 6.398600 6.530840 6.145094 6.774875 22 C 9.214926 7.475294 7.596903 7.342413 7.890606 23 C 9.213337 7.668121 7.634496 7.542101 7.939753 24 C 8.334180 6.830279 6.609490 6.601389 6.880610 25 C 7.367842 5.636519 5.356528 5.241276 5.570725 26 C 3.313420 2.514658 1.525440 2.537089 3.000440 27 C 3.711263 3.579587 2.535115 3.621904 3.666176 28 C 4.379445 4.715226 3.805638 4.765443 4.658598 29 C 4.705260 5.072306 4.346934 5.118573 5.099415 30 C 4.392307 4.384548 3.843940 4.416957 4.642284 31 C 3.702388 3.103890 2.557425 3.121708 3.620386 32 H 3.128339 4.456548 5.220769 6.623061 7.623285 33 H 1.080486 2.867040 3.580532 4.883180 5.917514 34 H 4.326801 2.644616 1.931328 2.507984 3.107126 35 H 4.933359 2.744575 2.164613 1.092171 2.154604 36 H 8.153303 5.766513 5.886873 4.952379 5.664542 37 H 8.588744 6.547039 6.816565 6.306913 7.048964 38 H 10.049053 8.333775 8.556348 8.272499 8.869297 39 H 8.581028 7.288506 6.952842 7.078236 7.223008 40 H 6.822660 5.152526 4.643032 4.617550 4.797683 41 H 3.979940 3.821844 2.729824 3.865831 3.819175 42 H 5.535993 6.119007 5.429691 6.169035 6.063392 43 H 5.047557 5.061102 4.689136 5.087622 5.353321 44 H 2.737437 1.090178 2.183709 2.824585 4.234390 45 H 3.301973 1.089541 2.177438 2.730620 4.176339 46 H 6.050616 4.215427 2.777057 2.167137 1.091028 47 H 6.849803 4.714549 3.512396 2.173208 1.092111 48 H 5.885030 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718352 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540146 4.932869 3.762616 2.453798 2.418188 25 C 4.158403 3.753230 2.486498 3.719713 1.397670 26 C 3.869847 6.254715 5.768851 10.311373 6.779076 27 C 4.880528 7.249791 6.575020 10.562584 7.396990 28 C 6.130258 8.536180 7.923465 11.900638 8.774652 29 C 6.575741 8.987576 8.560702 12.938535 9.562232 30 C 5.867741 8.211912 7.964558 12.743803 9.100189 31 C 4.528023 6.853838 6.612100 11.496468 7.769604 32 H 6.742751 7.914504 7.011085 8.798043 7.081377 33 H 5.746394 7.658101 7.228181 11.255238 8.074438 34 H 2.474107 4.225377 3.211214 7.113458 3.810176 35 H 2.119766 4.262939 4.330782 9.802262 5.703117 36 H 3.490692 1.079139 2.203808 6.596905 2.931261 37 H 4.821511 2.743972 2.723855 4.582882 2.157279 38 H 6.860838 5.069335 4.645773 2.670527 3.401931 39 H 6.182212 5.870262 4.631731 2.672864 3.401049 40 H 3.778538 4.019626 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811073 6.943511 42 H 7.639394 10.053122 9.636628 13.957823 10.632569 43 H 6.506234 8.763131 8.656878 13.628125 9.867355 44 H 3.400091 5.170483 5.022250 9.879278 6.135977 45 H 2.558895 3.943992 3.543071 8.124836 4.482525 46 H 2.770012 4.799532 4.202648 8.595179 5.103892 47 H 2.686100 4.466775 4.388921 9.434109 5.580489 48 H 3.436651 5.700039 5.408254 10.257275 6.537453 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042203 9.084503 9.045276 7.945159 6.735455 27 C 8.719940 9.630807 9.394170 8.181368 7.095177 28 C 10.100129 11.012929 10.754777 9.521496 8.457554 29 C 10.849762 11.861611 11.730235 10.552600 9.408153 30 C 10.321281 11.431541 11.461748 10.378817 9.147420 31 C 8.966273 10.098754 10.187339 9.154922 7.893489 32 H 7.840323 8.276773 8.007416 7.256834 6.763183 33 H 9.082932 10.036293 10.088849 9.190134 8.144390 34 H 5.130296 6.017341 5.859939 4.746420 3.564673 35 H 6.797622 8.066600 8.396717 7.543976 6.170919 36 H 2.929302 4.245968 5.259989 5.268301 4.272717 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285359 9.081959 8.713660 7.448273 6.462975 42 H 11.926879 12.928199 12.768834 11.570977 10.447660 43 H 11.040687 12.203100 12.317361 11.281469 10.017614 44 H 7.090745 8.244604 8.557820 7.787010 6.556625 45 H 5.413423 6.511702 6.812629 6.099613 4.913812 46 H 6.457847 7.445122 7.323686 6.167815 4.937681 47 H 6.776721 7.932032 8.084720 7.119861 5.808026 48 H 7.837836 8.941700 8.944281 7.835640 6.553123 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660982 5.655545 6.493294 7.263076 7.268244 33 H 3.139864 3.619046 4.026057 4.049332 3.616192 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758639 4.033985 4.985819 5.040572 4.088538 36 H 7.308531 8.324966 9.605881 10.026606 9.206687 37 H 8.337300 9.155009 10.520316 11.155520 10.503045 38 H 10.059586 10.651293 12.034968 12.853463 12.377008 39 H 8.172541 8.225628 9.514299 10.638466 10.605576 40 H 5.921327 6.165154 7.505913 8.506517 8.338099 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969148 4.899073 4.952534 4.021216 45 H 3.460110 4.490120 5.708639 6.124916 5.416833 46 H 3.319200 3.651100 4.734077 5.440773 5.224092 47 H 4.011039 4.727885 5.640799 5.965560 5.414586 48 H 2.674017 3.196308 3.933213 4.245559 3.861645 31 32 33 34 35 31 C 0.000000 32 H 6.516398 0.000000 33 H 3.128578 4.158445 0.000000 34 H 4.437025 4.934844 4.911495 0.000000 35 H 2.822062 7.124883 4.814852 3.506072 0.000000 36 H 7.851679 8.718846 8.589419 5.264573 5.207349 37 H 9.126926 8.298066 9.263271 5.657347 6.806062 38 H 11.029195 9.025784 10.875303 7.038963 8.934048 39 H 9.456480 7.310648 9.459408 5.028716 8.083661 40 H 7.142024 6.411351 7.557661 2.781547 5.630642 41 H 3.363022 5.300998 4.159829 3.175948 4.518454 42 H 3.383933 8.049202 4.813675 6.931872 6.047474 43 H 2.131760 8.058603 4.140115 6.556103 4.556140 44 H 2.785537 5.155753 2.705626 3.635895 2.578561 45 H 4.092606 4.583713 3.796957 2.550768 3.021592 46 H 4.245163 7.382240 6.227241 2.679918 3.059485 47 H 4.435595 8.574525 6.848998 3.916092 2.519365 48 H 3.077752 7.890652 5.746819 3.777903 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318206 0.000000 38 H 4.710394 2.458442 0.000000 39 H 6.280029 4.949500 4.293819 0.000000 40 H 4.740674 4.289742 4.949693 2.472886 0.000000 41 H 8.232532 8.831842 10.124655 7.389840 5.487353 42 H 11.088051 12.237939 13.925125 11.616258 9.525935 43 H 9.708405 11.138175 13.116483 11.561494 9.251075 44 H 6.066342 7.098755 9.049577 8.302112 6.116758 45 H 4.852529 5.510582 7.327826 6.672132 4.604492 46 H 5.807938 6.890396 8.470672 6.393412 4.055691 47 H 5.354477 6.961445 8.862518 7.537793 5.147904 48 H 6.693418 8.112302 9.930216 8.103198 5.716273 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458662 5.951103 4.496245 0.000000 45 H 4.572983 7.182439 6.060078 1.771719 0.000000 46 H 3.492028 6.395897 6.057935 4.764046 4.401445 47 H 4.896172 6.880267 5.993626 4.925801 4.822363 48 H 3.557672 5.141866 4.557521 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5213483402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000005 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2253. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1334 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2354 1321. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000052 -0.000000611 -0.000000537 2 9 0.000000054 -0.000000078 -0.000000090 3 9 0.000000684 0.000000842 0.000000409 4 8 0.000000130 0.000000223 0.000000110 5 7 -0.000000352 -0.000000081 0.000000515 6 7 -0.000000550 0.000000339 0.000000402 7 7 -0.000000274 0.000000436 0.000000950 8 7 0.000000059 -0.000000175 -0.000000274 9 7 -0.000000403 -0.000000141 0.000000070 10 6 -0.000000448 0.000000403 0.000000618 11 6 -0.000000350 0.000000280 0.000000545 12 6 -0.000000163 0.000000047 0.000000145 13 6 0.000000150 0.000000054 -0.000000048 14 6 0.000000172 -0.000000155 -0.000000273 15 6 0.000000543 -0.000000024 -0.000000374 16 6 0.000000041 -0.000000322 -0.000000334 17 6 -0.000000309 -0.000000632 -0.000000467 18 6 -0.000000143 -0.000000368 -0.000000423 19 6 -0.000000310 -0.000000206 0.000000045 20 6 -0.000000170 -0.000000373 -0.000000161 21 6 -0.000000393 -0.000000509 -0.000000260 22 6 -0.000000428 -0.000000487 -0.000000199 23 6 -0.000000309 -0.000000247 -0.000000055 24 6 -0.000000035 -0.000000095 0.000000022 25 6 -0.000000075 -0.000000114 -0.000000145 26 6 0.000000228 0.000000246 0.000000086 27 6 0.000000398 0.000000488 0.000000196 28 6 0.000000568 0.000000610 0.000000223 29 6 0.000000530 0.000000522 0.000000227 30 6 0.000000378 0.000000295 0.000000034 31 6 0.000000275 0.000000122 0.000000004 32 1 -0.000000621 0.000000458 0.000000867 33 1 -0.000000356 0.000000294 0.000000394 34 1 0.000000095 0.000000083 0.000000077 35 1 0.000000145 -0.000000235 -0.000000359 36 1 -0.000000300 -0.000000798 -0.000000619 37 1 -0.000000521 -0.000000705 -0.000000398 38 1 -0.000000591 -0.000000626 -0.000000241 39 1 0.000000033 0.000000112 0.000000087 40 1 0.000000115 0.000000028 -0.000000096 41 1 0.000000440 0.000000529 0.000000258 42 1 0.000000636 0.000000644 0.000000241 43 1 0.000000341 0.000000225 -0.000000008 44 1 -0.000000278 -0.000000103 0.000000048 45 1 -0.000000323 -0.000000153 0.000000067 46 1 0.000000557 0.000000068 -0.000000325 47 1 0.000000561 -0.000000188 -0.000000590 48 1 0.000000624 0.000000079 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000950 RMS 0.000000370 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 0.000000035 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= -3.32D-11 DEPred=-5.64D-11 R= 5.88D-01 Trust test= 5.88D-01 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00232 0.00300 0.00367 0.00531 0.00792 Eigenvalues --- 0.01017 0.01219 0.01468 0.01644 0.01693 Eigenvalues --- 0.01828 0.01953 0.02018 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02234 Eigenvalues --- 0.02238 0.02249 0.02256 0.02264 0.02277 Eigenvalues --- 0.02295 0.02302 0.02315 0.02328 0.02508 Eigenvalues --- 0.02609 0.02827 0.03302 0.03587 0.04346 Eigenvalues --- 0.04786 0.05122 0.05284 0.05491 0.05591 Eigenvalues --- 0.05713 0.05959 0.06406 0.06696 0.07085 Eigenvalues --- 0.07492 0.08258 0.09151 0.09579 0.12797 Eigenvalues --- 0.15626 0.15840 0.15920 0.15995 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16026 Eigenvalues --- 0.16035 0.16092 0.16851 0.17292 0.17687 Eigenvalues --- 0.19337 0.19919 0.21406 0.22041 0.22312 Eigenvalues --- 0.22803 0.23090 0.23416 0.23660 0.23905 Eigenvalues --- 0.24144 0.24674 0.24979 0.25001 0.25104 Eigenvalues --- 0.25323 0.25681 0.25898 0.26238 0.27007 Eigenvalues --- 0.28565 0.29005 0.29566 0.30631 0.31129 Eigenvalues --- 0.32885 0.34379 0.34462 0.34601 0.34727 Eigenvalues --- 0.34770 0.35029 0.35109 0.35371 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35632 0.35669 Eigenvalues --- 0.35881 0.35985 0.36104 0.36689 0.38105 Eigenvalues --- 0.39742 0.40460 0.40818 0.42716 0.42855 Eigenvalues --- 0.43424 0.44419 0.45858 0.46107 0.47015 Eigenvalues --- 0.47225 0.47300 0.47758 0.48054 0.48328 Eigenvalues --- 0.48438 0.49064 0.50448 0.52293 0.52492 Eigenvalues --- 0.53206 0.53981 0.55697 0.59829 0.63423 Eigenvalues --- 0.66631 1.22037 1.31600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.38954835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32084598D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 -0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 -0.00000 0.00000 0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 -0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 -0.00000 0.00000 0.00000 0.00000 2.14562 A14 2.20805 0.00000 0.00000 -0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 0.00000 0.00000 0.00000 0.00000 1.90275 A17 1.85277 -0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 0.00000 0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91266 A26 1.92729 -0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88258 A30 1.90861 -0.00000 0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 0.00000 0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 0.00000 0.00000 -0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 -0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 -0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 0.00000 0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 0.00000 0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 0.00000 0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 0.00000 0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 -0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 0.00000 0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 0.00000 0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 -0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 0.00000 0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 -0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 0.00000 0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 0.00000 0.00000 0.00000 0.00000 2.09074 A55 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 -0.00000 0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A58 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A59 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 -0.00000 0.00000 0.00000 0.00000 2.09176 A61 2.09133 0.00000 0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 -0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 -0.00000 0.00000 0.00000 0.00000 2.08219 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 0.00000 0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 -0.00000 0.00000 0.00000 0.00000 2.13567 A68 2.04279 -0.00000 0.00000 -0.00000 -0.00000 2.04279 A69 2.09205 0.00000 0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 0.00000 0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A72 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 -0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09652 -0.00000 0.00000 0.00000 0.00000 2.09652 A77 2.12373 -0.00000 0.00000 0.00000 0.00000 2.12373 A78 2.07881 -0.00000 0.00000 0.00000 0.00000 2.07881 A79 2.12401 -0.00000 0.00000 0.00000 0.00000 2.12401 A80 2.08037 0.00000 0.00000 -0.00000 -0.00000 2.08037 A81 2.07909 -0.00000 0.00000 0.00000 0.00000 2.07909 A82 2.05299 0.00000 0.00000 -0.00000 -0.00000 2.05299 A83 2.15110 0.00000 0.00000 0.00000 0.00000 2.15110 A84 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 A85 3.14369 0.00000 0.00000 -0.00000 -0.00000 3.14369 D1 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00060 D2 3.11414 -0.00000 0.00000 -0.00000 -0.00000 3.11414 D3 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D4 -3.11223 0.00000 0.00000 -0.00000 -0.00000 -3.11223 D5 1.22001 0.00000 0.00000 -0.00000 -0.00000 1.22001 D6 -0.89178 -0.00000 0.00000 -0.00000 -0.00000 -0.89178 D7 -2.98791 0.00000 0.00000 -0.00000 -0.00000 -2.98791 D8 0.00234 -0.00000 0.00000 -0.00000 -0.00000 0.00233 D9 3.11246 -0.00000 0.00000 -0.00000 -0.00000 3.11246 D10 -0.00368 -0.00000 0.00000 0.00000 0.00000 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D120 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 0.00000 0.00000 3.14105 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=-3.840690D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972960 7.928177 6.664827 2 9 0 -2.016159 10.804527 2.820276 3 9 0 2.344719 9.414222 -0.075984 4 8 0 1.087814 8.427459 4.442845 5 7 0 1.127878 11.183902 5.098879 6 7 0 2.113238 10.903722 5.981245 7 7 0 2.743746 12.571430 4.596204 8 7 0 -0.486059 7.382808 6.488525 9 7 0 3.760061 4.253372 12.002157 10 6 0 3.054949 11.758976 5.639470 11 6 0 1.526742 12.177213 4.283542 12 6 0 -0.105707 10.428689 5.104397 13 6 0 -0.056831 9.192874 4.166628 14 6 0 -1.345897 8.330529 4.365782 15 6 0 -1.351040 7.105481 3.440789 16 6 0 -1.469460 7.876118 5.796968 17 6 0 -2.189808 7.236937 8.030563 18 6 0 -0.870089 7.019970 7.764921 19 6 0 2.981417 4.724949 11.288182 20 6 0 0.124257 6.439275 8.684710 21 6 0 -0.111603 6.383505 10.062080 22 6 0 0.818867 5.820912 10.917626 23 6 0 2.013451 5.308019 10.404200 24 6 0 2.264025 5.367392 9.031251 25 6 0 1.324910 5.929167 8.183008 26 6 0 0.055927 9.654896 2.717218 27 6 0 1.166434 9.314372 1.949497 28 6 0 1.262904 9.758377 0.642229 29 6 0 0.289378 10.541639 0.048763 30 6 0 -0.823598 10.889384 0.803623 31 6 0 -0.916904 10.443668 2.108422 32 1 0 3.998588 11.804231 6.164331 33 1 0 0.904348 12.576054 3.495505 34 1 0 0.953498 8.014715 5.316065 35 1 0 -2.208355 8.957944 4.130506 36 1 0 -2.739674 7.013026 8.931702 37 1 0 -1.023541 6.799225 10.475477 38 1 0 0.630513 5.783483 11.984221 39 1 0 3.191771 4.971274 8.635019 40 1 0 1.514497 5.971136 7.117721 41 1 0 1.950155 8.707141 2.381127 42 1 0 0.405456 10.868385 -0.977349 43 1 0 -1.620074 11.500003 0.395497 44 1 0 -0.926484 11.086847 4.818666 45 1 0 -0.258433 10.105045 6.133488 46 1 0 -0.459462 6.501168 3.614679 47 1 0 -2.233450 6.489535 3.626985 48 1 0 -1.363315 7.411838 2.393478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895858 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655789 4.232946 4.793051 0.000000 5 N 5.465237 3.901401 5.602828 2.833719 0.000000 6 N 5.932163 5.201296 6.241972 3.090314 1.352037 7 N 7.649819 5.378900 5.653011 4.465213 2.188366 8 N 2.552095 5.244561 7.431873 2.784453 4.357089 9 N 9.344778 12.672383 13.210567 9.039198 10.129949 10 C 7.215405 5.880048 6.218417 4.049757 2.082439 11 C 6.631149 4.071555 5.225770 3.778715 1.345561 12 C 4.112011 3.001381 5.819802 2.422203 1.446413 13 C 4.042804 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993076 5.875740 2.436859 3.846911 15 C 3.701604 3.809247 5.599698 2.949535 5.052506 16 C 1.736779 4.211313 7.169749 2.945722 4.263206 17 C 1.719411 6.317036 9.540368 5.003186 5.931302 18 C 2.541085 6.331340 8.806090 4.104948 5.332727 19 C 8.190891 11.560384 12.310116 8.009554 9.135707 20 C 3.986165 7.617637 9.514753 4.782753 6.031328 21 C 4.702628 8.695775 10.862740 6.098537 7.015232 22 C 6.074934 9.921738 11.666172 6.984927 7.919278 23 C 6.761098 10.196336 11.260769 6.791573 7.965969 24 C 6.291550 9.298313 9.966197 5.639233 7.112395 25 C 4.977209 7.980650 9.022005 4.504053 6.096138 26 C 5.266814 2.371879 3.619181 2.355671 3.026425 27 C 6.425765 3.620458 2.345400 2.647562 3.662682 28 C 7.587085 4.073153 1.343353 4.030717 4.681035 29 C 7.825940 3.614677 2.347564 4.941176 5.159386 30 C 6.909574 2.344417 3.603893 4.791504 4.726968 31 C 5.596060 1.358424 4.058273 3.678794 3.697556 32 H 7.992295 6.954085 6.883964 4.778986 3.124255 33 H 6.832340 3.481896 4.982709 4.259337 2.135149 34 H 4.152556 4.778167 5.741804 0.975147 3.181402 35 H 2.840391 2.272336 6.215564 3.353163 4.125905 36 H 2.455738 7.228311 10.618625 6.066310 6.858913 37 H 4.426717 8.696542 11.380541 6.595575 7.263731 38 H 6.773529 10.779316 12.710993 8.004504 8.764692 39 H 7.115395 9.744774 9.815236 5.826334 7.440476 40 H 4.916543 7.368530 8.018324 3.656575 5.603403 41 H 6.572209 4.508162 2.587091 2.252229 3.767845 42 H 8.857842 4.504470 2.586076 5.983497 6.127152 43 H 7.341167 2.553452 4.504704 5.757969 5.456461 44 H 4.192084 2.293613 6.120135 3.357229 2.075655 45 H 3.519905 3.815266 6.768396 2.735863 2.038678 46 H 4.202074 4.644704 5.474515 2.605863 5.162411 47 H 3.441664 4.395128 6.574603 3.930900 5.958362 48 H 4.593689 3.481193 4.884394 3.352526 5.268179 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405736 6.397994 0.000000 9 N 9.120886 11.183521 7.630403 0.000000 10 C 1.317228 1.358430 5.693020 9.864840 0.000000 11 C 2.201806 1.316914 5.647976 11.285033 2.085397 12 C 2.432743 3.601248 3.367175 10.032836 3.470694 13 C 3.305909 4.409355 2.975194 10.018127 4.293870 14 C 4.603982 5.896059 2.478616 10.050286 5.722235 15 C 5.734263 6.926677 3.180220 10.370868 6.775098 16 C 4.694259 6.421752 1.299494 8.886875 5.964199 17 C 6.013420 8.036890 2.302590 7.750882 7.326230 18 C 5.212031 7.342975 1.381418 6.859047 6.510119 19 C 8.191127 10.315345 6.490325 1.156906 9.021690 20 C 5.585343 7.821824 2.466975 5.385416 6.794237 21 C 6.483479 8.736089 3.729493 4.826090 7.647367 22 C 7.202653 9.446430 4.874350 3.504856 8.253460 23 C 7.133329 9.328628 5.087712 2.591600 8.087164 24 C 6.322675 8.473367 4.253272 3.507912 7.278879 25 C 5.496855 7.681010 2.874709 4.829508 6.591607 26 C 4.055363 4.388751 4.436089 11.362534 4.686240 27 C 4.435929 4.483459 5.202350 11.549745 4.812326 28 C 5.526298 5.073468 6.548387 12.868133 5.673292 29 C 6.217066 5.551864 7.214572 13.945307 6.355022 30 C 5.952560 5.471644 6.687908 13.800498 6.259771 31 C 4.938843 4.910885 5.360951 12.572978 5.474847 32 H 2.097375 2.149941 6.306040 9.547386 1.080732 33 H 3.230636 2.143582 6.153145 12.238679 3.144724 34 H 3.183366 4.948418 1.961197 8.168741 4.305831 35 H 5.087971 6.147964 3.317772 10.941567 6.150213 36 H 6.884291 8.930862 3.344343 7.699996 8.181717 37 H 6.847218 9.059617 4.065125 5.629829 8.038668 38 H 8.028141 10.253038 5.831574 3.483624 9.046562 39 H 6.587844 8.618302 4.893809 3.489406 7.420575 40 H 5.097104 7.171680 2.528029 5.643668 6.169061 41 H 4.220475 4.524277 4.955776 10.755280 4.599028 42 H 7.165179 6.279527 8.287540 14.949226 7.182984 43 H 6.744905 6.151164 7.440582 14.702859 7.030089 44 H 3.259607 3.965358 4.086846 10.966432 4.120350 45 H 2.507167 4.178442 2.754712 9.210409 3.736047 46 H 5.621556 6.933398 3.006158 9.654364 6.640437 47 H 6.627313 7.918416 3.469831 10.538791 7.732029 48 H 6.095223 6.952794 4.188058 11.338060 6.996794 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380481 1.552109 0.000000 14 C 4.801644 2.546742 1.563646 0.000000 15 C 5.891886 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975751 2.527325 1.506669 2.481831 17 C 7.229055 4.805539 4.827553 3.916472 4.667637 18 C 6.667979 4.391131 4.281426 3.673976 4.351636 19 C 10.330406 8.961149 8.939231 8.924432 9.274626 20 C 7.366218 5.365347 5.294163 4.938758 5.488081 21 C 8.345222 6.398607 6.530843 6.145096 6.774876 22 C 9.214918 7.475298 7.596904 7.342414 7.890609 23 C 9.213314 7.668116 7.634492 7.542101 7.939758 24 C 8.334145 6.830267 6.609481 6.601388 6.880618 25 C 7.367811 5.636507 5.356519 5.241275 5.570733 26 C 3.313420 2.514659 1.525440 2.537088 3.000438 27 C 3.711260 3.579587 2.535115 3.621903 3.666173 28 C 4.379445 4.715227 3.805638 4.765442 4.658594 29 C 4.705266 5.072306 4.346935 5.118572 5.099411 30 C 4.392316 4.384549 3.843941 4.416957 4.642280 31 C 3.702395 3.103890 2.557425 3.121708 3.620383 32 H 3.128339 4.456548 5.220769 6.623058 7.623284 33 H 1.080487 2.867040 3.580528 4.883181 5.917511 34 H 4.326788 2.644615 1.931328 2.507985 3.107131 35 H 4.933362 2.744573 2.164613 1.092171 2.154604 36 H 8.153313 5.766524 5.886876 4.952379 5.664537 37 H 8.588757 6.547054 6.816572 6.306915 7.048963 38 H 10.049053 8.333783 8.556352 8.272500 8.869299 39 H 8.580981 7.288487 6.952830 7.078235 7.223018 40 H 6.822617 5.152506 4.643018 4.617549 4.797694 41 H 3.979932 3.821845 2.729824 3.865830 3.819173 42 H 5.535999 6.119008 5.429691 6.169035 6.063388 43 H 5.047569 5.061102 4.689136 5.087621 5.353317 44 H 2.737439 1.090178 2.183709 2.824588 4.234392 45 H 3.301974 1.089541 2.177438 2.730617 4.176338 46 H 6.050608 4.215427 2.777055 2.167137 1.091028 47 H 6.849802 4.714549 3.512396 2.173208 1.092111 48 H 5.885029 4.246417 2.832499 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718353 3.028918 2.501466 3.717648 1.398531 22 C 5.973395 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198295 4.267479 1.434696 2.793822 24 C 5.540145 4.932870 3.762616 2.453798 2.418188 25 C 4.158403 3.753232 2.486498 3.719713 1.397671 26 C 3.869847 6.254717 5.768851 10.311368 6.779074 27 C 4.880527 7.249790 6.575018 10.562576 7.396986 28 C 6.130257 8.536179 7.923463 11.900630 8.774648 29 C 6.575741 8.987577 8.560701 12.938528 9.562229 30 C 5.867743 8.211916 7.964558 12.743798 9.100188 31 C 4.528024 6.853843 6.612101 11.496463 7.769604 32 H 6.742743 7.914496 7.011067 8.797995 7.081349 33 H 5.746398 7.658114 7.228181 11.255216 8.074431 34 H 2.474106 4.225377 3.211212 7.113452 3.810173 35 H 2.119766 4.262939 4.330781 9.802261 5.703117 36 H 3.490691 1.079139 2.203808 6.596906 2.931261 37 H 4.821513 2.743971 2.723856 4.582882 2.157279 38 H 6.860839 5.069335 4.645773 2.670527 3.401931 39 H 6.182211 5.870263 4.631732 2.672864 3.401050 40 H 3.778537 4.019628 2.684245 4.593211 2.146479 41 H 4.904318 7.156599 6.307579 9.811065 6.943506 42 H 7.639394 10.053123 9.636627 13.957816 10.632566 43 H 6.506236 8.763136 8.656880 13.628120 9.867355 44 H 3.400100 5.170501 5.022259 9.879276 6.135982 45 H 2.558895 3.944001 3.543075 8.124834 4.482527 46 H 2.770012 4.799529 4.202651 8.595188 5.103897 47 H 2.686098 4.466767 4.388921 9.434116 5.580492 48 H 3.436650 5.700035 5.408255 10.257282 6.537457 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042205 9.084504 9.045272 7.945150 6.735446 27 C 8.719941 9.630805 9.394164 8.181357 7.095167 28 C 10.100130 11.012928 10.754770 9.521485 8.457543 29 C 10.849764 11.861611 11.730230 10.552590 9.408144 30 C 10.321284 11.431542 11.461743 10.378809 9.147413 31 C 8.966277 10.098755 10.187336 9.154914 7.893481 32 H 7.840306 8.276748 8.007373 7.256778 6.763134 33 H 9.082936 10.036291 10.088831 9.190104 8.144363 34 H 5.130297 6.017340 5.859934 4.746410 3.564662 35 H 6.797623 8.066600 8.396716 7.543974 6.170918 36 H 2.929301 4.245967 5.259990 5.268304 4.272720 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285359 9.081957 8.713652 7.448260 6.462963 42 H 11.926881 12.928199 12.768828 11.570967 10.447651 43 H 11.040691 12.203102 12.317358 11.281462 10.017607 44 H 7.090758 8.244613 8.557819 7.787001 6.556618 45 H 5.413432 6.511708 6.812627 6.099604 4.913803 46 H 6.457850 7.445126 7.323695 6.167826 4.937692 47 H 6.776720 7.932033 8.084726 7.119872 5.808037 48 H 7.837838 8.941703 8.944287 7.835648 6.553131 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660990 5.655557 6.493312 7.263095 7.268260 33 H 3.139859 3.619033 4.026047 4.049329 3.616197 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758640 4.033986 4.985821 5.040574 4.088541 36 H 7.308534 8.324966 9.605881 10.026608 9.206691 37 H 8.337307 9.155015 10.520322 11.155527 10.503053 38 H 10.059589 10.651295 12.034969 12.853466 12.377012 39 H 8.172527 8.225612 9.514283 10.638451 10.605563 40 H 5.921313 6.165137 7.505897 8.506502 8.338086 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726114 3.969144 4.899070 4.952530 4.021212 45 H 3.460110 4.490122 5.708640 6.124916 5.416831 46 H 3.319196 3.651094 4.734069 5.440765 5.224085 47 H 4.011039 4.727883 5.640797 5.965558 5.414585 48 H 2.674017 3.196308 3.933211 4.245555 3.861640 31 32 33 34 35 31 C 0.000000 32 H 6.516410 0.000000 33 H 3.128582 4.158445 0.000000 34 H 4.437025 4.934832 4.911483 0.000000 35 H 2.822064 7.124882 4.814859 3.506072 0.000000 36 H 7.851684 8.718840 8.589436 5.264573 5.207349 37 H 9.126935 8.298063 9.263288 5.657352 6.806064 38 H 11.029199 9.025767 10.875307 7.038965 8.934048 39 H 9.456468 7.310578 9.459365 5.028703 8.083659 40 H 7.142012 6.411292 7.557623 2.781528 5.630639 41 H 3.363022 5.301007 4.159812 3.175947 4.518454 42 H 3.383933 8.049223 4.813673 6.931871 6.047476 43 H 2.131760 8.058620 4.140125 6.556103 4.556142 44 H 2.785533 5.155753 2.705630 3.635895 2.578563 45 H 4.092604 4.583712 3.796959 2.550771 3.021585 46 H 4.245158 7.382236 6.227231 2.679924 3.059485 47 H 4.435594 8.574522 6.848998 3.916095 2.519366 48 H 3.077749 7.890656 5.746815 3.777909 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318202 0.000000 38 H 4.710393 2.458442 0.000000 39 H 6.280032 4.949500 4.293819 0.000000 40 H 4.740678 4.289743 4.949693 2.472886 0.000000 41 H 8.232530 8.831846 10.124655 7.389823 5.487335 42 H 11.088053 12.237945 13.925127 11.616242 9.525921 43 H 9.708411 11.138184 13.116488 11.561482 9.251064 44 H 6.066362 7.098777 9.049591 8.302097 6.116743 45 H 4.852539 5.510599 7.327837 6.672118 4.604475 46 H 5.807933 6.890397 8.470676 6.393426 4.055706 47 H 5.354468 6.961439 8.862516 7.537808 5.147920 48 H 6.693413 8.112302 9.930218 8.103209 5.716283 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458660 5.951099 4.496241 0.000000 45 H 4.572986 7.182440 6.060075 1.771719 0.000000 46 H 3.492022 6.395888 6.057928 4.764047 4.401447 47 H 4.896171 6.880264 5.993624 4.925804 4.822361 48 H 3.557674 5.141862 4.557515 4.424709 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308878 0.0724180 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5215811444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000002 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2413 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2791 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000055 -0.000000537 -0.000000561 2 9 0.000000108 -0.000000111 -0.000000109 3 9 0.000000684 0.000000871 0.000000429 4 8 0.000000056 0.000000285 0.000000064 5 7 -0.000000209 0.000000268 0.000000494 6 7 -0.000000330 -0.000000180 0.000000192 7 7 -0.000000663 0.000000547 0.000000819 8 7 0.000000081 -0.000000393 -0.000000145 9 7 -0.000000305 -0.000000269 0.000000193 10 6 -0.000000648 0.000000473 0.000000893 11 6 -0.000000156 0.000000337 0.000000347 12 6 -0.000000363 0.000000018 0.000000248 13 6 0.000000349 0.000000070 -0.000000099 14 6 0.000000090 -0.000000280 -0.000000283 15 6 0.000000650 -0.000000020 -0.000000431 16 6 -0.000000094 -0.000000158 -0.000000419 17 6 -0.000000200 -0.000000630 -0.000000459 18 6 -0.000000157 -0.000000346 -0.000000347 19 6 -0.000000597 0.000000033 -0.000000247 20 6 -0.000000156 -0.000000370 -0.000000195 21 6 -0.000000362 -0.000000447 -0.000000291 22 6 -0.000000187 -0.000000562 -0.000000215 23 6 -0.000000282 -0.000000278 -0.000000036 24 6 -0.000000072 -0.000000158 0.000000199 25 6 -0.000000109 -0.000000170 -0.000000066 26 6 0.000000197 0.000000270 0.000000067 27 6 0.000000375 0.000000526 0.000000191 28 6 0.000000654 0.000000552 0.000000211 29 6 0.000000490 0.000000556 0.000000254 30 6 0.000000343 0.000000291 0.000000024 31 6 0.000000238 0.000000109 0.000000073 32 1 -0.000000572 0.000000449 0.000000887 33 1 -0.000000304 0.000000213 0.000000537 34 1 0.000000048 0.000000078 0.000000101 35 1 0.000000173 -0.000000236 -0.000000374 36 1 -0.000000296 -0.000000794 -0.000000591 37 1 -0.000000519 -0.000000630 -0.000000410 38 1 -0.000000578 -0.000000570 -0.000000283 39 1 -0.000000063 0.000000078 0.000000088 40 1 0.000000071 -0.000000005 -0.000000115 41 1 0.000000446 0.000000535 0.000000246 42 1 0.000000645 0.000000651 0.000000219 43 1 0.000000357 0.000000208 -0.000000018 44 1 -0.000000274 -0.000000114 0.000000063 45 1 -0.000000293 -0.000000132 0.000000095 46 1 0.000000527 0.000000069 -0.000000329 47 1 0.000000534 -0.000000187 -0.000000580 48 1 0.000000618 0.000000091 -0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000893 RMS 0.000000376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000103 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= 5.73D-11 DEPred=-3.84D-12 R=-1.49D+01 Trust test=-1.49D+01 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00232 0.00300 0.00367 0.00531 0.00792 Eigenvalues --- 0.01017 0.01219 0.01468 0.01644 0.01693 Eigenvalues --- 0.01828 0.01953 0.02018 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02234 Eigenvalues --- 0.02238 0.02249 0.02256 0.02264 0.02277 Eigenvalues --- 0.02295 0.02302 0.02315 0.02328 0.02508 Eigenvalues --- 0.02609 0.02827 0.03302 0.03587 0.04346 Eigenvalues --- 0.04786 0.05122 0.05284 0.05491 0.05591 Eigenvalues --- 0.05713 0.05959 0.06406 0.06696 0.07085 Eigenvalues --- 0.07492 0.08258 0.09151 0.09579 0.12797 Eigenvalues --- 0.15626 0.15840 0.15920 0.15995 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16026 Eigenvalues --- 0.16035 0.16092 0.16851 0.17292 0.17687 Eigenvalues --- 0.19337 0.19919 0.21406 0.22041 0.22312 Eigenvalues --- 0.22803 0.23090 0.23416 0.23660 0.23905 Eigenvalues --- 0.24144 0.24674 0.24979 0.25001 0.25104 Eigenvalues --- 0.25323 0.25681 0.25898 0.26238 0.27007 Eigenvalues --- 0.28565 0.29005 0.29566 0.30631 0.31129 Eigenvalues --- 0.32885 0.34379 0.34462 0.34601 0.34727 Eigenvalues --- 0.34770 0.35029 0.35109 0.35371 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35632 0.35669 Eigenvalues --- 0.35881 0.35985 0.36104 0.36689 0.38105 Eigenvalues --- 0.39742 0.40460 0.40818 0.42716 0.42855 Eigenvalues --- 0.43424 0.44419 0.45858 0.46107 0.47015 Eigenvalues --- 0.47225 0.47300 0.47758 0.48054 0.48328 Eigenvalues --- 0.48438 0.49064 0.50448 0.52293 0.52492 Eigenvalues --- 0.53206 0.53981 0.55697 0.59829 0.63423 Eigenvalues --- 0.66631 1.22037 1.31600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.54767725D-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= 2.32084596D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28203 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95487 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90082 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000434 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-1.019326D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972922 7.928254 6.664851 2 9 0 -2.016158 10.804496 2.820275 3 9 0 2.344746 9.414254 -0.075976 4 8 0 1.087842 8.427469 4.442852 5 7 0 1.127855 11.183939 5.098850 6 7 0 2.113260 10.903774 5.981169 7 7 0 2.743636 12.571568 4.596170 8 7 0 -0.486044 7.382784 6.488527 9 7 0 3.759994 4.253235 12.002158 10 6 0 3.054914 11.759092 5.639398 11 6 0 1.526644 12.177296 4.283531 12 6 0 -0.105705 10.428685 5.104399 13 6 0 -0.056811 9.192870 4.166630 14 6 0 -1.345867 8.330510 4.365782 15 6 0 -1.350983 7.105451 3.440804 16 6 0 -1.469436 7.876120 5.796974 17 6 0 -2.189781 7.237006 8.030589 18 6 0 -0.870074 7.019985 7.764933 19 6 0 2.981367 4.724842 11.288185 20 6 0 0.124258 6.439263 8.684720 21 6 0 -0.111568 6.383568 10.062099 22 6 0 0.818886 5.820944 10.917643 23 6 0 2.013419 5.307946 10.404206 24 6 0 2.263961 5.367245 9.031247 25 6 0 1.324862 5.929051 8.183007 26 6 0 0.055944 9.654894 2.717221 27 6 0 1.166457 9.314386 1.949502 28 6 0 1.262925 9.758392 0.642234 29 6 0 0.289387 10.541639 0.048766 30 6 0 -0.823595 10.889367 0.803623 31 6 0 -0.916897 10.443651 2.108423 32 1 0 3.998568 11.804376 6.164229 33 1 0 0.904202 12.576131 3.495528 34 1 0 0.953522 8.014712 5.316065 35 1 0 -2.208331 8.957909 4.130488 36 1 0 -2.739643 7.013127 8.931738 37 1 0 -1.023466 6.799372 10.475502 38 1 0 0.630559 5.783573 11.984245 39 1 0 3.191667 4.971044 8.635007 40 1 0 1.514420 5.970963 7.117712 41 1 0 1.950186 8.707166 2.381133 42 1 0 0.405462 10.868386 -0.977346 43 1 0 -1.620079 11.499973 0.395495 44 1 0 -0.926509 11.086817 4.818687 45 1 0 -0.258394 10.105036 6.133494 46 1 0 -0.459405 6.501146 3.614716 47 1 0 -2.233393 6.489502 3.626989 48 1 0 -1.363241 7.411798 2.393490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895807 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655781 4.232945 4.793054 0.000000 5 N 5.465183 3.901371 5.602806 2.833737 0.000000 6 N 5.932149 5.201268 6.241896 3.090306 1.352036 7 N 7.649761 5.378846 5.653025 4.465279 2.188366 8 N 2.552095 5.244562 7.431887 2.784469 4.357139 9 N 9.344773 12.672408 13.210616 9.039233 10.130078 10 C 7.215378 5.880006 6.218368 4.049791 2.082438 11 C 6.631074 4.071504 5.225801 3.778774 1.345561 12 C 4.111946 3.001381 5.819800 2.422202 1.446413 13 C 4.042779 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993073 5.875742 2.436859 3.846915 15 C 3.701644 3.809258 5.599708 2.949525 5.052507 16 C 1.736778 4.211297 7.169755 2.945726 4.263211 17 C 1.719411 6.317000 9.540375 5.003186 5.931280 18 C 2.541084 6.331325 8.806104 4.104957 5.332752 19 C 8.190887 11.560404 12.310160 8.009586 9.135825 20 C 3.986163 7.617635 9.514775 4.782772 6.031387 21 C 4.702627 8.695751 10.862740 6.098529 7.015239 22 C 6.074933 9.921725 11.666182 6.984929 7.919314 23 C 6.761094 10.196350 11.260806 6.791602 7.966073 24 C 6.291546 9.298349 9.966260 5.639291 7.112554 25 C 4.977204 7.980681 9.022062 4.504112 6.096285 26 C 5.266792 2.371879 3.619182 2.355672 3.026406 27 C 6.425756 3.620457 2.345400 2.647565 3.662665 28 C 7.587075 4.073153 1.343352 4.030720 4.681010 29 C 7.825919 3.614678 2.347564 4.941178 5.159353 30 C 6.909543 2.344417 3.603893 4.791505 4.726934 31 C 5.596025 1.358424 4.058273 3.678795 3.697526 32 H 7.992285 6.954043 6.883892 4.779014 3.124254 33 H 6.832237 3.481833 4.982797 4.259406 2.135149 34 H 4.152549 4.778165 5.741806 0.975147 3.181442 35 H 2.840384 2.272327 6.215554 3.353162 4.125903 36 H 2.455739 7.228270 10.618632 6.066309 6.858881 37 H 4.426716 8.696490 11.380516 6.595543 7.263677 38 H 6.773529 10.779291 12.710988 8.004492 8.764698 39 H 7.115390 9.744829 9.815326 5.826415 7.440685 40 H 4.916535 7.368581 8.018407 3.656674 5.603602 41 H 6.572209 4.508161 2.587091 2.252233 3.767840 42 H 8.857823 4.504470 2.586076 5.983499 6.127118 43 H 7.341129 2.553454 4.504704 5.757970 5.456425 44 H 4.191974 2.293619 6.120156 3.357230 2.075654 45 H 3.519855 3.815285 6.768385 2.735846 2.038679 46 H 4.202110 4.644721 5.474548 2.605859 5.162423 47 H 3.441731 4.395128 6.574610 3.930897 5.958365 48 H 4.593726 3.481213 4.884390 3.352503 5.268167 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405810 6.398072 0.000000 9 N 9.121059 11.183752 7.630403 0.000000 10 C 1.317228 1.358431 5.693108 9.865077 0.000000 11 C 2.201806 1.316914 5.648032 11.285203 2.085396 12 C 2.432743 3.601248 3.367192 10.032890 3.470694 13 C 3.305896 4.409377 2.975207 10.018158 4.293876 14 C 4.603990 5.896074 2.478614 10.050285 5.722251 15 C 5.734256 6.926702 3.180197 10.370825 6.775110 16 C 4.694287 6.421771 1.299495 8.886875 5.964231 17 C 6.013441 8.036876 2.302591 7.750876 7.326246 18 C 5.212093 7.343027 1.381418 6.859045 6.510190 19 C 8.191290 10.315555 6.490324 1.156906 9.021911 20 C 5.585444 7.821928 2.466976 5.385414 6.794359 21 C 6.483526 8.736127 3.729489 4.826089 7.647428 22 C 7.202732 9.446513 4.874347 3.504854 8.253563 23 C 7.133479 9.328810 5.087712 2.591600 8.087360 24 C 6.322883 8.473622 4.253276 3.507912 7.279146 25 C 5.497048 7.681234 2.874715 4.829507 6.591844 26 C 4.055319 4.388750 4.436100 11.362569 4.686213 27 C 4.435868 4.483478 5.202365 11.549787 4.812296 28 C 5.526228 5.073467 6.548400 12.868177 5.673242 29 C 6.216997 5.551831 7.214581 13.945347 6.354958 30 C 5.952504 5.471595 6.687914 13.800533 6.259710 31 C 4.938798 4.910847 5.360957 12.573009 5.474802 32 H 2.097375 2.149941 6.306140 9.547673 1.080732 33 H 3.230636 2.143583 6.153184 12.238827 3.144724 34 H 3.183400 4.948504 1.961212 8.168771 4.305900 35 H 5.087982 6.147956 3.317776 10.941574 6.150218 36 H 6.884305 8.930832 3.344344 7.699985 8.181722 37 H 6.847203 9.059572 4.065115 5.629830 8.038651 38 H 8.028187 10.253079 5.831569 3.483622 9.046625 39 H 6.588103 8.618637 4.893815 3.489406 7.420915 40 H 5.097349 7.171968 2.528037 5.643669 6.169358 41 H 4.220418 4.524328 4.955794 10.755325 4.599017 42 H 7.165106 6.279487 8.287549 14.949268 7.182913 43 H 6.744852 6.151097 7.440586 14.702892 7.030023 44 H 3.259611 3.965346 4.086836 10.966467 4.120346 45 H 2.507175 4.178437 2.754728 9.210441 3.736047 46 H 5.621551 6.933451 3.006125 9.654305 6.640465 47 H 6.627319 7.918438 3.469810 10.538740 7.732048 48 H 6.095194 6.952802 4.188036 11.338014 6.996783 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380502 1.552108 0.000000 14 C 4.801651 2.546743 1.563647 0.000000 15 C 5.891904 3.919458 2.561059 1.535050 0.000000 16 C 5.455925 2.975737 2.527323 1.506668 2.481834 17 C 7.229019 4.805494 4.827540 3.916472 4.667657 18 C 6.668004 4.391120 4.281427 3.673974 4.351629 19 C 10.330560 8.961196 8.939258 8.924430 9.274586 20 C 7.366287 5.365358 5.294174 4.938757 5.488061 21 C 8.345231 6.398577 6.530830 6.145088 6.774867 22 C 9.214965 7.475289 7.596901 7.342409 7.890591 23 C 9.213446 7.668155 7.634516 7.542099 7.939723 24 C 8.334341 6.830346 6.609530 6.601391 6.880570 25 C 7.367985 5.636581 5.356568 5.241279 5.570687 26 C 3.313427 2.514658 1.525440 2.537089 3.000445 27 C 3.711291 3.579586 2.535115 3.621905 3.666181 28 C 4.379462 4.715226 3.805638 4.765443 4.658605 29 C 4.705254 5.072306 4.346934 5.118571 5.099423 30 C 4.392282 4.384549 3.843940 4.416955 4.642292 31 C 3.702366 3.103890 2.557424 3.121706 3.620393 32 H 3.128339 4.456548 5.220772 6.623077 7.623296 33 H 1.080487 2.867037 3.580555 4.883181 5.917532 34 H 4.326858 2.644623 1.931329 2.507979 3.107106 35 H 4.933347 2.744581 2.164614 1.092171 2.154603 36 H 8.153262 5.766471 5.886860 4.952380 5.664562 37 H 8.588692 6.546979 6.816533 6.306901 7.048967 38 H 10.049063 8.333752 8.556336 8.272492 8.869287 39 H 8.581242 7.288600 6.952900 7.078242 7.222957 40 H 6.822851 5.152622 4.643096 4.617556 4.797630 41 H 3.979988 3.821844 2.729825 3.865833 3.819177 42 H 5.535984 6.119007 5.429690 6.169034 6.063400 43 H 5.047520 5.061104 4.689136 5.087619 5.353330 44 H 2.737426 1.090178 2.183709 2.824573 4.234385 45 H 3.301967 1.089541 2.177438 2.730631 4.176343 46 H 6.050652 4.215427 2.777062 2.167138 1.091028 47 H 6.849812 4.714548 3.512396 2.173206 1.092111 48 H 5.885037 4.246414 2.832491 2.175837 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228243 1.363561 0.000000 19 C 7.739096 6.607849 5.702155 0.000000 20 C 3.597708 2.533587 1.473751 4.228514 0.000000 21 C 4.718349 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403679 3.772249 2.452563 2.418836 23 C 6.320790 5.198290 4.267478 1.434696 2.793821 24 C 5.540148 4.932863 3.762615 2.453797 2.418187 25 C 4.158406 3.753225 2.486497 3.719712 1.397670 26 C 3.869845 6.254706 5.768852 10.311398 6.779086 27 C 4.880531 7.249791 6.575027 10.562614 7.397005 28 C 6.130260 8.536179 7.923472 11.900669 8.774666 29 C 6.575739 8.987567 8.560703 12.938563 9.562242 30 C 5.867735 8.211896 7.964554 12.743827 9.100195 31 C 4.528015 6.853821 6.612095 11.496490 7.769609 32 H 6.742785 7.914533 7.011158 8.798262 7.081497 33 H 5.746383 7.658052 7.228184 11.255347 8.074477 34 H 2.474108 4.225378 3.211221 7.113481 3.810191 35 H 2.119766 4.262938 4.330782 9.802267 5.703121 36 H 3.490692 1.079139 2.203808 6.596897 2.931257 37 H 4.821504 2.743978 2.723854 4.582883 2.157278 38 H 6.860835 5.069337 4.645772 2.670526 3.401930 39 H 6.182215 5.870255 4.631730 2.672863 3.401049 40 H 3.778541 4.019616 2.684242 4.593211 2.146478 41 H 4.904327 7.156609 6.307595 9.811106 6.943530 42 H 7.639392 10.053114 9.636630 13.957853 10.632579 43 H 6.506226 8.763111 8.656872 13.628147 9.867359 44 H 3.400057 5.170417 5.022218 9.879302 6.135966 45 H 2.558893 3.943959 3.543062 8.124861 4.482529 46 H 2.770012 4.799544 4.202636 8.595132 5.103865 47 H 2.686107 4.466806 4.388922 9.434069 5.580474 48 H 3.436652 5.700053 5.408247 10.257239 6.537435 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042193 9.084502 9.045297 7.945200 6.735494 27 C 8.719936 9.630810 9.394196 8.181415 7.095222 28 C 10.100125 11.012933 10.754803 9.521543 8.457597 29 C 10.849754 11.861611 11.730258 10.552643 9.408190 30 C 10.321269 11.431538 11.461767 10.378855 9.147453 31 C 8.966259 10.098749 10.187357 9.154958 7.893521 32 H 7.840393 8.276882 8.007610 7.257087 6.763403 33 H 9.082923 10.036315 10.088940 9.190276 8.144513 34 H 5.130291 6.017343 5.859960 4.746463 3.564720 35 H 6.797622 8.066602 8.396722 7.543985 6.170927 36 H 2.929307 4.245968 5.259982 5.268290 4.272707 37 H 1.084137 2.132386 3.384096 3.865752 3.395237 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389636 2.141939 1.082839 41 H 8.285359 9.081967 8.713689 7.448325 6.463025 42 H 11.926871 12.928200 12.768858 11.571020 10.447698 43 H 11.040672 12.203095 12.317378 11.281505 10.017644 44 H 7.090701 8.244579 8.557835 7.787057 6.556666 45 H 5.413392 6.511686 6.812649 6.099665 4.913863 46 H 6.457830 7.445096 7.323644 6.167760 4.937629 47 H 6.776726 7.932025 8.084686 7.119807 5.807976 48 H 7.837826 8.941682 8.944249 7.835599 6.553087 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821606 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660957 5.655513 6.493245 7.263017 7.268191 33 H 3.139893 3.619109 4.026117 4.049361 3.616186 34 H 3.201537 3.615003 4.998084 5.879700 5.637723 35 H 2.758632 4.033978 4.985810 5.040561 4.088527 36 H 7.308520 8.324965 9.605879 10.026595 9.206667 37 H 8.337269 9.154984 10.520291 11.155490 10.503011 38 H 10.059575 10.651286 12.034961 12.853453 12.376995 39 H 8.172601 8.225696 9.514366 10.638528 10.605633 40 H 5.921387 6.165221 7.505976 8.506573 8.338149 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406433 3.867366 3.377232 2.164414 1.083419 44 H 2.726129 3.969162 4.899091 4.952552 4.021233 45 H 3.460110 4.490114 5.708634 6.124917 5.416839 46 H 3.319218 3.651122 4.734102 5.440797 5.224114 47 H 4.011040 4.727887 5.640801 5.965561 5.414586 48 H 2.674016 3.196301 3.933210 4.245564 3.861655 31 32 33 34 35 31 C 0.000000 32 H 6.516359 0.000000 33 H 3.128567 4.158446 0.000000 34 H 4.437025 4.934900 4.911551 0.000000 35 H 2.822052 7.124891 4.814828 3.506071 0.000000 36 H 7.851658 8.718868 8.589354 5.264573 5.207348 37 H 9.126891 8.298070 9.263200 5.657324 6.806055 38 H 11.029180 9.025859 10.875295 7.038956 8.934047 39 H 9.456534 7.310969 9.459603 5.028775 8.083673 40 H 7.142074 6.411617 7.557832 2.781627 5.630651 41 H 3.363022 5.300980 4.159909 3.175950 4.518449 42 H 3.383933 8.049135 4.813702 6.931872 6.047463 43 H 2.131761 8.058545 4.140086 6.556103 4.556128 44 H 2.785550 5.155750 2.705608 3.635895 2.578552 45 H 4.092614 4.583714 3.796947 2.550761 3.021620 46 H 4.245182 7.382262 6.227284 2.679895 3.059485 47 H 4.435595 8.574545 6.849003 3.916079 2.519360 48 H 3.077762 7.890641 5.746835 3.777876 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318224 0.000000 38 H 4.710399 2.458445 0.000000 39 H 6.280016 4.949500 4.293819 0.000000 40 H 4.740659 4.289741 4.949694 2.472889 0.000000 41 H 8.232539 8.831822 10.124651 7.389913 5.487429 42 H 11.088041 12.237909 13.925115 11.616321 9.525991 43 H 9.708381 11.138139 13.116468 11.561547 9.251121 44 H 6.066266 7.098671 9.049534 8.302189 6.116830 45 H 4.852490 5.510515 7.327794 6.672208 4.604575 46 H 5.807955 6.890391 8.470652 6.393345 4.055621 47 H 5.354516 6.961470 8.862521 7.537721 5.147828 48 H 6.693438 8.112301 9.930203 8.103148 5.716224 41 42 43 44 45 41 H 0.000000 42 H 4.282105 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458675 5.951122 4.496261 0.000000 45 H 4.572972 7.182441 6.060088 1.771719 0.000000 46 H 3.492046 6.395922 6.057956 4.764043 4.401440 47 H 4.896175 6.880268 5.993624 4.925788 4.822372 48 H 3.557658 5.141872 4.557535 4.424712 4.739393 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308890 0.0724170 0.0653930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5196592102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000021 0.000027 -0.000029 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1334 711. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 5 cycles NFock= 5 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 -0.000000459 -0.000000698 -0.000000617 2 9 0.000000037 0.000000002 -0.000000188 3 9 0.000000787 0.000000785 0.000000309 4 8 0.000000389 -0.000000067 0.000000311 5 7 -0.000000062 -0.000000367 -0.000000613 6 7 -0.000000780 0.000001358 0.000002011 7 7 -0.000000343 0.000000028 0.000000410 8 7 -0.000000205 0.000000077 -0.000000454 9 7 -0.000000432 0.000000016 -0.000000025 10 6 0.000000007 -0.000000186 0.000000077 11 6 -0.000001127 0.000000956 0.000001382 12 6 0.000000117 -0.000000433 -0.000000326 13 6 -0.000000627 0.000000091 0.000000271 14 6 0.000000503 0.000000320 -0.000000226 15 6 0.000000140 -0.000000144 -0.000000321 16 6 0.000000361 -0.000000634 -0.000000228 17 6 -0.000000076 -0.000000503 -0.000000636 18 6 -0.000000066 -0.000000608 -0.000000160 19 6 -0.000000112 -0.000000555 0.000000337 20 6 -0.000000245 -0.000000282 -0.000000432 21 6 -0.000000398 -0.000000671 -0.000000254 22 6 -0.000000768 -0.000000293 -0.000000233 23 6 -0.000000184 -0.000000223 -0.000000091 24 6 -0.000000285 0.000000043 -0.000000332 25 6 0.000000135 -0.000000100 -0.000000117 26 6 0.000000369 0.000000140 0.000000019 27 6 0.000000543 0.000000320 0.000000264 28 6 0.000000320 0.000000729 0.000000399 29 6 0.000000634 0.000000490 0.000000016 30 6 0.000000379 0.000000275 0.000000193 31 6 0.000000160 0.000000270 -0.000000159 32 1 -0.000000525 0.000000453 0.000000905 33 1 -0.000000100 0.000000374 0.000000561 34 1 0.000000218 0.000000233 -0.000000169 35 1 0.000000075 -0.000000190 -0.000000272 36 1 -0.000000328 -0.000000722 -0.000000634 37 1 -0.000000474 -0.000000719 -0.000000286 38 1 -0.000000610 -0.000000596 -0.000000118 39 1 0.000000152 0.000000077 0.000000050 40 1 0.000000178 -0.000000034 0.000000011 41 1 0.000000427 0.000000583 0.000000303 42 1 0.000000625 0.000000648 0.000000296 43 1 0.000000295 0.000000238 0.000000042 44 1 -0.000000207 -0.000000100 0.000000021 45 1 -0.000000422 -0.000000233 0.000000057 46 1 0.000000680 0.000000075 -0.000000298 47 1 0.000000660 -0.000000191 -0.000000613 48 1 0.000000645 -0.000000031 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002011 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 0.000000790 RMS 0.000000150 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= -8.19D-12 DEPred=-1.02D-10 R= 8.03D-02 Trust test= 8.03D-02 RLast= 2.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00232 0.00300 0.00367 0.00531 0.00792 Eigenvalues --- 0.01017 0.01219 0.01468 0.01644 0.01693 Eigenvalues --- 0.01828 0.01953 0.02018 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02234 Eigenvalues --- 0.02238 0.02249 0.02256 0.02264 0.02277 Eigenvalues --- 0.02295 0.02302 0.02315 0.02328 0.02508 Eigenvalues --- 0.02609 0.02827 0.03302 0.03587 0.04346 Eigenvalues --- 0.04786 0.05122 0.05284 0.05491 0.05591 Eigenvalues --- 0.05713 0.05959 0.06406 0.06696 0.07085 Eigenvalues --- 0.07492 0.08258 0.09151 0.09579 0.12797 Eigenvalues --- 0.15626 0.15840 0.15920 0.15995 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16026 Eigenvalues --- 0.16035 0.16092 0.16851 0.17292 0.17687 Eigenvalues --- 0.19338 0.19919 0.21406 0.22041 0.22312 Eigenvalues --- 0.22803 0.23090 0.23416 0.23660 0.23905 Eigenvalues --- 0.24144 0.24674 0.24979 0.25001 0.25104 Eigenvalues --- 0.25323 0.25681 0.25898 0.26238 0.27007 Eigenvalues --- 0.28565 0.29005 0.29566 0.30631 0.31129 Eigenvalues --- 0.32885 0.34379 0.34462 0.34601 0.34727 Eigenvalues --- 0.34770 0.35029 0.35109 0.35371 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35632 0.35669 Eigenvalues --- 0.35881 0.35985 0.36104 0.36689 0.38105 Eigenvalues --- 0.39742 0.40460 0.40818 0.42716 0.42855 Eigenvalues --- 0.43424 0.44419 0.45858 0.46107 0.47015 Eigenvalues --- 0.47225 0.47300 0.47758 0.48054 0.48328 Eigenvalues --- 0.48438 0.49064 0.50448 0.52293 0.52492 Eigenvalues --- 0.53206 0.53981 0.55697 0.59829 0.63423 Eigenvalues --- 0.66631 1.22037 1.31600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-4.57207598D-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: 0.49590 0.50410 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28203 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 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3.13918 D97 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D98 -3.13546 -0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13864 0.00000 0.00000 -0.00000 0.00000 3.13864 D100 0.00360 0.00000 0.00000 0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 -0.00000 -0.00000 -0.00000 -3.12467 D102 0.01280 -0.00000 -0.00000 -0.00000 -0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 -0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 -0.00000 0.00000 -0.00000 -0.01440 D106 3.12376 0.00000 -0.00000 0.00000 0.00000 3.12376 D107 -3.13786 0.00000 -0.00000 0.00000 -0.00000 -3.13786 D108 0.00031 0.00000 -0.00000 0.00000 -0.00000 0.00031 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 -0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00027 0.00000 -0.00000 0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 -0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 -0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 -0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-8.987588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972941 7.928218 6.664839 2 9 0 -2.016157 10.804511 2.820274 3 9 0 2.344733 9.414234 -0.075980 4 8 0 1.087828 8.427465 4.442850 5 7 0 1.127866 11.183923 5.098866 6 7 0 2.113246 10.903752 5.981211 7 7 0 2.743689 12.571503 4.596190 8 7 0 -0.486051 7.382797 6.488526 9 7 0 3.760027 4.253299 12.002155 10 6 0 3.054929 11.759037 5.639436 11 6 0 1.526691 12.177258 4.283539 12 6 0 -0.105707 10.428688 5.104398 13 6 0 -0.056821 9.192872 4.166629 14 6 0 -1.345882 8.330520 4.365782 15 6 0 -1.351011 7.105466 3.440797 16 6 0 -1.469448 7.876120 5.796971 17 6 0 -2.189793 7.236974 8.030577 18 6 0 -0.870081 7.019979 7.764927 19 6 0 2.981392 4.724892 11.288181 20 6 0 0.124258 6.439269 8.684715 21 6 0 -0.111583 6.383539 10.062090 22 6 0 0.818878 5.820929 10.917634 23 6 0 2.013435 5.307980 10.404201 24 6 0 2.263992 5.367314 9.031247 25 6 0 1.324885 5.929107 8.183006 26 6 0 0.055936 9.654894 2.717219 27 6 0 1.166446 9.314378 1.949499 28 6 0 1.262915 9.758381 0.642231 29 6 0 0.289383 10.541635 0.048763 30 6 0 -0.823596 10.889373 0.803622 31 6 0 -0.916900 10.443658 2.108421 32 1 0 3.998576 11.804308 6.164284 33 1 0 0.904273 12.576096 3.495519 34 1 0 0.953510 8.014715 5.316066 35 1 0 -2.208343 8.957927 4.130497 36 1 0 -2.739657 7.013080 8.931721 37 1 0 -1.023500 6.799303 10.475490 38 1 0 0.630539 5.783530 11.984233 39 1 0 3.191716 4.971153 8.635010 40 1 0 1.514457 5.971046 7.117715 41 1 0 1.950171 8.707153 2.381131 42 1 0 0.405459 10.868381 -0.977349 43 1 0 -1.620076 11.499985 0.395494 44 1 0 -0.926497 11.086833 4.818674 45 1 0 -0.258416 10.105041 6.133490 46 1 0 -0.459433 6.501158 3.614698 47 1 0 -2.233421 6.489518 3.626988 48 1 0 -1.363279 7.411818 2.393484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895833 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655785 4.232946 4.793052 0.000000 5 N 5.465208 3.901386 5.602820 2.833729 0.000000 6 N 5.932154 5.201283 6.241940 3.090313 1.352036 7 N 7.649788 5.378873 5.653024 4.465247 2.188366 8 N 2.552095 5.244562 7.431879 2.784460 4.357114 9 N 9.344775 12.672396 13.210589 9.039215 10.130016 10 C 7.215390 5.880027 6.218398 4.049775 2.082438 11 C 6.631110 4.071529 5.225792 3.778747 1.345561 12 C 4.111977 3.001381 5.819802 2.422203 1.446413 13 C 4.042791 2.872116 4.880184 1.404410 2.497364 14 C 2.845142 2.993075 5.875740 2.436859 3.846913 15 C 3.701625 3.809252 5.599702 2.949530 5.052507 16 C 1.736779 4.211305 7.169751 2.945724 4.263208 17 C 1.719411 6.317018 9.540370 5.003185 5.931289 18 C 2.541085 6.331333 8.806096 4.104951 5.332739 19 C 8.190889 11.560395 12.310136 8.009569 9.135769 20 C 3.986164 7.617636 9.514762 4.782761 6.031357 21 C 4.702628 8.695763 10.862738 6.098531 7.015234 22 C 6.074934 9.921732 11.666175 6.984926 7.919295 23 C 6.761096 10.196344 11.260786 6.791586 7.966023 24 C 6.291548 9.298332 9.966227 5.639262 7.112477 25 C 4.977206 7.980666 9.022032 4.504082 6.096214 26 C 5.266802 2.371879 3.619181 2.355671 3.026417 27 C 6.425760 3.620458 2.345400 2.647563 3.662676 28 C 7.587080 4.073153 1.343353 4.030719 4.681025 29 C 7.825929 3.614677 2.347564 4.941177 5.159372 30 C 6.909558 2.344417 3.603893 4.791504 4.726953 31 C 5.596042 1.358424 4.058273 3.678795 3.697542 32 H 7.992288 6.954064 6.883933 4.779001 3.124255 33 H 6.832287 3.481865 4.982760 4.259374 2.135149 34 H 4.152552 4.778166 5.741805 0.975147 3.181423 35 H 2.840388 2.272332 6.215559 3.353163 4.125903 36 H 2.455739 7.228291 10.618628 6.066308 6.858895 37 H 4.426717 8.696516 11.380527 6.595556 7.263701 38 H 6.773529 10.779304 12.710988 8.004496 8.764693 39 H 7.115392 9.744803 9.815280 5.826375 7.440585 40 H 4.916539 7.368556 8.018364 3.656626 5.603507 41 H 6.572208 4.508162 2.587091 2.252231 3.767845 42 H 8.857832 4.504470 2.586076 5.983498 6.127138 43 H 7.341148 2.553453 4.504704 5.757970 5.456444 44 H 4.192029 2.293615 6.120145 3.357229 2.075654 45 H 3.519877 3.815274 6.768392 2.735855 2.038678 46 H 4.202093 4.644712 5.474529 2.605861 5.162418 47 H 3.441698 4.395129 6.574605 3.930899 5.958364 48 H 4.593708 3.481202 4.884392 3.352516 5.268175 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405774 6.398033 0.000000 9 N 9.120975 11.183639 7.630403 0.000000 10 C 1.317228 1.358431 5.693064 9.864961 0.000000 11 C 2.201806 1.316914 5.648005 11.285121 2.085397 12 C 2.432743 3.601248 3.367184 10.032865 3.470694 13 C 3.305905 4.409367 2.975200 10.018143 4.293874 14 C 4.603987 5.896067 2.478615 10.050285 5.722243 15 C 5.734262 6.926691 3.180207 10.370845 6.775105 16 C 4.694273 6.421761 1.299494 8.886875 5.964215 17 C 6.013427 8.036881 2.302590 7.750879 7.326235 18 C 5.212061 7.343000 1.381418 6.859046 6.510153 19 C 8.191211 10.315452 6.490325 1.156906 9.021803 20 C 5.585393 7.821875 2.466975 5.385415 6.794298 21 C 6.483500 8.736105 3.729491 4.826090 7.647395 22 C 7.202691 9.446470 4.874348 3.504855 8.253510 23 C 7.133406 9.328721 5.087712 2.591600 8.087264 24 C 6.322784 8.473498 4.253274 3.507912 7.279017 25 C 5.496955 7.681125 2.874712 4.829508 6.591729 26 C 4.055344 4.388753 4.436094 11.362551 4.686228 27 C 4.435903 4.483472 5.202357 11.549765 4.812314 28 C 5.526268 5.073473 6.548393 12.868153 5.673271 29 C 6.217036 5.551853 7.214576 13.945326 6.354993 30 C 5.952535 5.471622 6.687911 13.800515 6.259743 31 C 4.938823 4.910868 5.360953 12.572994 5.474826 32 H 2.097375 2.149941 6.306090 9.547533 1.080732 33 H 3.230636 2.143583 6.153166 12.238755 3.144724 34 H 3.183385 4.948462 1.961204 8.168755 4.305866 35 H 5.087976 6.147960 3.317774 10.941570 6.150215 36 H 6.884294 8.930844 3.344343 7.699990 8.181716 37 H 6.847206 9.059590 4.065120 5.629829 8.038654 38 H 8.028161 10.253056 5.831571 3.483623 9.046590 39 H 6.587981 8.618476 4.893812 3.489406 7.420752 40 H 5.097233 7.171829 2.528033 5.643668 6.169215 41 H 4.220452 4.524307 4.955783 10.755300 4.599026 42 H 7.165147 6.279512 8.287543 14.949246 7.182953 43 H 6.744881 6.151133 7.440584 14.702875 7.030058 44 H 3.259608 3.965351 4.086842 10.966453 4.120348 45 H 2.507172 4.178440 2.754720 9.210429 3.736047 46 H 5.621556 6.933426 3.006141 9.654333 6.640452 47 H 6.627317 7.918428 3.469819 10.538762 7.732039 48 H 6.095212 6.952801 4.188046 11.338035 6.996791 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380493 1.552108 0.000000 14 C 4.801648 2.546742 1.563647 0.000000 15 C 5.891898 3.919458 2.561060 1.535051 0.000000 16 C 5.455924 2.975744 2.527324 1.506669 2.481832 17 C 7.229035 4.805515 4.827546 3.916472 4.667647 18 C 6.667991 4.391126 4.281426 3.673975 4.351632 19 C 10.330486 8.961175 8.939245 8.924431 9.274605 20 C 7.366252 5.365353 5.294168 4.938757 5.488070 21 C 8.345224 6.398592 6.530835 6.145092 6.774871 22 C 9.214941 7.475294 7.596902 7.342411 7.890599 23 C 9.213382 7.668137 7.634504 7.542100 7.939739 24 C 8.334247 6.830309 6.609506 6.601389 6.880592 25 C 7.367901 5.636546 5.356544 5.241277 5.570708 26 C 3.313427 2.514659 1.525440 2.537088 3.000441 27 C 3.711281 3.579587 2.535115 3.621904 3.666177 28 C 4.379460 4.715227 3.805638 4.765442 4.658598 29 C 4.705265 5.072307 4.346934 5.118571 5.099416 30 C 4.392303 4.384549 3.843940 4.416955 4.642285 31 C 3.702383 3.103890 2.557425 3.121707 3.620387 32 H 3.128339 4.456548 5.220772 6.623068 7.623291 33 H 1.080487 2.867039 3.580543 4.883182 5.917524 34 H 4.326825 2.644619 1.931329 2.507983 3.107119 35 H 4.933355 2.744576 2.164613 1.092171 2.154603 36 H 8.153285 5.766496 5.886867 4.952379 5.664550 37 H 8.588721 6.547015 6.816551 6.306908 7.048965 38 H 10.049056 8.333767 8.556343 8.272496 8.869292 39 H 8.581117 7.288547 6.952866 7.078238 7.222986 40 H 6.822739 5.152567 4.643058 4.617552 4.797660 41 H 3.979965 3.821845 2.729825 3.865832 3.819175 42 H 5.535997 6.119008 5.429691 6.169034 6.063392 43 H 5.047548 5.061103 4.689136 5.087620 5.353322 44 H 2.737431 1.090178 2.183709 2.824580 4.234387 45 H 3.301970 1.089541 2.177438 2.730623 4.176340 46 H 6.050632 4.215426 2.777058 2.167137 1.091028 47 H 6.849809 4.714548 3.512396 2.173207 1.092111 48 H 5.885036 4.246416 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718351 3.028920 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453797 2.418188 25 C 4.158404 3.753228 2.486497 3.719712 1.397670 26 C 3.869846 6.254711 5.768851 10.311383 6.779079 27 C 4.880529 7.249790 6.575022 10.562594 7.396994 28 C 6.130257 8.536178 7.923466 11.900648 8.774656 29 C 6.575739 8.987572 8.560701 12.938545 9.562234 30 C 5.867738 8.211905 7.964556 12.743812 9.100191 31 C 4.528020 6.853831 6.612098 11.496476 7.769606 32 H 6.742763 7.914512 7.011111 8.798132 7.081422 33 H 5.746391 7.658082 7.228182 11.255284 8.074454 34 H 2.474107 4.225376 3.211215 7.113466 3.810181 35 H 2.119766 4.262938 4.330782 9.802264 5.703119 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821508 2.743975 2.723855 4.582882 2.157278 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182213 5.870259 4.631731 2.672863 3.401049 40 H 3.778539 4.019622 2.684243 4.593211 2.146479 41 H 4.904322 7.156603 6.307586 9.811084 6.943516 42 H 7.639392 10.053117 9.636628 13.957834 10.632571 43 H 6.506231 8.763123 8.656875 13.628134 9.867356 44 H 3.400079 5.170459 5.022240 9.879292 6.135976 45 H 2.558893 3.943978 3.543068 8.124851 4.482529 46 H 2.770012 4.799537 4.202643 8.595158 5.103880 47 H 2.686102 4.466787 4.388920 9.434090 5.580481 48 H 3.436651 5.700044 5.408251 10.257259 6.537445 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042198 9.084502 9.045284 7.945175 6.735470 27 C 8.719937 9.630806 9.394179 8.181385 7.095193 28 C 10.100126 11.012929 10.754786 9.521513 8.457569 29 C 10.849758 11.861610 11.730243 10.552615 9.408166 30 C 10.321276 11.431539 11.461755 10.378832 9.147433 31 C 8.966267 10.098752 10.187346 9.154936 7.893501 32 H 7.840347 8.276813 8.007494 7.256938 6.763272 33 H 9.082928 10.036302 10.088887 9.190193 8.144441 34 H 5.130292 6.017340 5.859946 4.746436 3.564691 35 H 6.797622 8.066601 8.396719 7.543980 6.170922 36 H 2.929304 4.245968 5.259986 5.268297 4.272713 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285357 9.081960 8.713669 7.448291 6.462993 42 H 11.926875 12.928198 12.768842 11.570992 10.447673 43 H 11.040681 12.203098 12.317368 11.281483 10.017626 44 H 7.090731 8.244597 8.557830 7.787033 6.556645 45 H 5.413412 6.511698 6.812641 6.099639 4.913836 46 H 6.457840 7.445110 7.323668 6.167791 4.937659 47 H 6.776721 7.932027 8.084704 7.119837 5.808003 48 H 7.837832 8.941692 8.944267 7.835622 6.553108 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660975 5.655538 6.493282 7.263060 7.268228 33 H 3.139880 3.619077 4.026089 4.049351 3.616196 34 H 3.201536 3.615002 4.998083 5.879700 5.637723 35 H 2.758636 4.033982 4.985815 5.040567 4.088533 36 H 7.308526 8.324965 9.605879 10.026601 9.206679 37 H 8.337287 9.154997 10.520305 11.155507 10.503031 38 H 10.059581 10.651289 12.034963 12.853458 12.377003 39 H 8.172564 8.225654 9.514323 10.638489 10.605598 40 H 5.921350 6.165179 7.505936 8.506537 8.338118 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726121 3.969153 4.899080 4.952540 4.021222 45 H 3.460110 4.490118 5.708638 6.124917 5.416835 46 H 3.319205 3.651106 4.734083 5.440778 5.224097 47 H 4.011040 4.727885 5.640798 5.965558 5.414585 48 H 2.674017 3.196305 3.933210 4.245558 3.861646 31 32 33 34 35 31 C 0.000000 32 H 6.516386 0.000000 33 H 3.128578 4.158446 0.000000 34 H 4.437025 4.934866 4.911518 0.000000 35 H 2.822058 7.124886 4.814844 3.506072 0.000000 36 H 7.851671 8.718850 8.589392 5.264572 5.207349 37 H 9.126912 8.298061 9.263241 5.657336 6.806059 38 H 11.029189 9.025810 10.875299 7.038958 8.934048 39 H 9.456501 7.310781 9.459489 5.028740 8.083666 40 H 7.142043 6.411460 7.557732 2.781579 5.630645 41 H 3.363022 5.300997 4.159865 3.175948 4.518452 42 H 3.383933 8.049184 4.813694 6.931872 6.047469 43 H 2.131760 8.058585 4.140110 6.556103 4.556135 44 H 2.785541 5.155752 2.705617 3.635895 2.578556 45 H 4.092609 4.583714 3.796953 2.550767 3.021600 46 H 4.245168 7.382251 6.227260 2.679910 3.059485 47 H 4.435594 8.574534 6.849002 3.916087 2.519364 48 H 3.077755 7.890651 5.746829 3.777894 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318214 0.000000 38 H 4.710397 2.458443 0.000000 39 H 6.280023 4.949500 4.293819 0.000000 40 H 4.740668 4.289742 4.949693 2.472887 0.000000 41 H 8.232533 8.831832 10.124651 7.389867 5.487381 42 H 11.088046 12.237926 13.925120 11.616281 9.525955 43 H 9.708396 11.138161 13.116477 11.561515 9.251093 44 H 6.066314 7.098724 9.049564 8.302147 6.116790 45 H 4.852512 5.510555 7.327816 6.672168 4.604530 46 H 5.807945 6.890394 8.470663 6.393383 4.055661 47 H 5.354492 6.961454 8.862517 7.537760 5.147871 48 H 6.693426 8.112301 9.930210 8.103177 5.716252 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458667 5.951110 4.496251 0.000000 45 H 4.572980 7.182441 6.060081 1.771719 0.000000 46 H 3.492033 6.395902 6.057940 4.764044 4.401443 47 H 4.896173 6.880265 5.993623 4.925796 4.822365 48 H 3.557667 5.141865 4.557524 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5205078443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000010 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 45. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2649 429. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2221. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3102 759. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000178 -0.000000595 -0.000000566 2 9 0.000000068 -0.000000057 -0.000000159 3 9 0.000000735 0.000000826 0.000000372 4 8 0.000000205 0.000000181 0.000000121 5 7 -0.000000333 0.000000245 0.000000321 6 7 -0.000000343 0.000000144 0.000000522 7 7 -0.000000476 0.000000425 0.000000613 8 7 -0.000000069 -0.000000225 -0.000000232 9 7 -0.000000405 -0.000000134 0.000000068 10 6 -0.000000569 0.000000362 0.000000854 11 6 -0.000000373 0.000000252 0.000000608 12 6 -0.000000209 -0.000000073 0.000000112 13 6 0.000000035 0.000000117 0.000000080 14 6 0.000000210 -0.000000106 -0.000000279 15 6 0.000000477 -0.000000060 -0.000000414 16 6 0.000000144 -0.000000297 -0.000000288 17 6 -0.000000140 -0.000000619 -0.000000536 18 6 -0.000000114 -0.000000406 -0.000000317 19 6 -0.000000196 -0.000000296 0.000000155 20 6 -0.000000216 -0.000000335 -0.000000270 21 6 -0.000000396 -0.000000531 -0.000000315 22 6 -0.000000549 -0.000000418 -0.000000162 23 6 -0.000000311 -0.000000224 -0.000000096 24 6 -0.000000103 -0.000000054 -0.000000160 25 6 -0.000000028 -0.000000123 -0.000000108 26 6 0.000000287 0.000000215 0.000000057 27 6 0.000000436 0.000000451 0.000000205 28 6 0.000000518 0.000000625 0.000000304 29 6 0.000000530 0.000000529 0.000000166 30 6 0.000000363 0.000000297 0.000000073 31 6 0.000000221 0.000000177 -0.000000016 32 1 -0.000000551 0.000000454 0.000000882 33 1 -0.000000248 0.000000288 0.000000519 34 1 0.000000093 0.000000134 -0.000000001 35 1 0.000000130 -0.000000231 -0.000000323 36 1 -0.000000319 -0.000000776 -0.000000617 37 1 -0.000000492 -0.000000692 -0.000000358 38 1 -0.000000587 -0.000000593 -0.000000196 39 1 0.000000052 0.000000070 0.000000077 40 1 0.000000121 -0.000000016 -0.000000046 41 1 0.000000439 0.000000545 0.000000268 42 1 0.000000638 0.000000651 0.000000247 43 1 0.000000336 0.000000222 0.000000005 44 1 -0.000000272 -0.000000128 0.000000072 45 1 -0.000000337 -0.000000145 0.000000042 46 1 0.000000580 0.000000072 -0.000000318 47 1 0.000000575 -0.000000188 -0.000000591 48 1 0.000000622 0.000000042 -0.000000378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000882 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000028 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= -2.27D-11 DEPred=-8.99D-11 R= 2.53D-01 Trust test= 2.53D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00232 0.00300 0.00367 0.00531 0.00792 Eigenvalues --- 0.01017 0.01219 0.01468 0.01644 0.01693 Eigenvalues --- 0.01828 0.01953 0.02018 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02234 Eigenvalues --- 0.02238 0.02249 0.02256 0.02264 0.02277 Eigenvalues --- 0.02295 0.02302 0.02315 0.02328 0.02508 Eigenvalues --- 0.02609 0.02827 0.03302 0.03587 0.04346 Eigenvalues --- 0.04786 0.05122 0.05284 0.05491 0.05591 Eigenvalues --- 0.05713 0.05959 0.06406 0.06696 0.07085 Eigenvalues --- 0.07492 0.08258 0.09151 0.09579 0.12797 Eigenvalues --- 0.15626 0.15840 0.15920 0.15995 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16026 Eigenvalues --- 0.16035 0.16092 0.16851 0.17292 0.17687 Eigenvalues --- 0.19337 0.19919 0.21406 0.22041 0.22312 Eigenvalues --- 0.22803 0.23090 0.23416 0.23660 0.23905 Eigenvalues --- 0.24144 0.24674 0.24979 0.25001 0.25104 Eigenvalues --- 0.25323 0.25681 0.25898 0.26238 0.27007 Eigenvalues --- 0.28565 0.29005 0.29566 0.30631 0.31129 Eigenvalues --- 0.32885 0.34379 0.34462 0.34601 0.34727 Eigenvalues --- 0.34770 0.35029 0.35109 0.35371 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35632 0.35669 Eigenvalues --- 0.35881 0.35985 0.36104 0.36689 0.38105 Eigenvalues --- 0.39742 0.40460 0.40818 0.42716 0.42855 Eigenvalues --- 0.43424 0.44419 0.45858 0.46107 0.47015 Eigenvalues --- 0.47225 0.47300 0.47758 0.48054 0.48328 Eigenvalues --- 0.48438 0.49064 0.50448 0.52293 0.52492 Eigenvalues --- 0.53206 0.53981 0.55697 0.59829 0.63423 Eigenvalues --- 0.66631 1.22037 1.31600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-5.89854176D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.32084606D-03 Quartic linear search produced a step of -0.45816. Iteration 1 RMS(Cart)= 0.00003241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 -0.00000 0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 0.00000 -0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 -0.00000 0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 -0.00000 0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 0.00000 2.45569 R14 2.61050 -0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 0.00000 2.06014 R20 2.05893 -0.00000 -0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 0.00000 2.95486 R22 2.88266 0.00000 -0.00000 0.00000 -0.00000 2.88266 R23 2.90083 0.00000 -0.00000 0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 -0.00000 0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 0.00000 2.06379 R28 2.06220 0.00000 -0.00000 0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 0.00000 -0.00000 0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 -0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 -0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 0.00000 2.61647 R41 2.04808 0.00000 -0.00000 0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 -0.00000 0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 -0.00000 0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 0.00000 2.61156 R51 2.04736 0.00000 -0.00000 0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10700 -0.00000 0.00000 0.00000 0.00000 2.10700 A5 2.26603 0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 0.00000 -0.00000 0.00000 -0.00000 1.96172 A9 2.00845 -0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 0.00000 0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 0.00000 -0.00000 0.00000 0.00000 1.92950 A13 2.14561 0.00000 -0.00000 0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 0.00000 -0.00000 0.00000 2.20805 A15 1.96770 0.00000 -0.00000 0.00000 0.00000 1.96770 A16 1.90274 0.00000 -0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 -0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 0.00000 -0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 0.00000 -0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91267 0.00000 -0.00000 0.00000 0.00000 1.91267 A26 1.92729 0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 -0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 0.00000 -0.00000 0.00000 0.00000 1.88258 A30 1.90861 0.00000 0.00000 -0.00000 0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 -0.00000 0.00000 -0.00000 0.00000 1.92118 A34 1.92844 0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 -0.00000 0.00000 -0.00000 1.93297 A36 1.89728 0.00000 0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 0.00000 -0.00000 0.00000 1.89405 A38 1.88901 -0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 -0.00000 -0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 0.00000 -0.00000 0.00000 -0.00000 1.92843 A43 2.11136 -0.00000 0.00000 -0.00000 0.00000 2.11136 A44 2.24314 -0.00000 -0.00000 0.00000 0.00000 2.24314 A45 1.99026 -0.00000 0.00000 -0.00000 0.00000 1.99026 A46 2.08586 -0.00000 0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 0.00000 -0.00000 0.00000 -0.00000 2.20697 A48 2.11367 -0.00000 -0.00000 0.00000 0.00000 2.11367 A49 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 -0.00000 0.00000 2.07584 A51 2.10808 0.00000 -0.00000 0.00000 -0.00000 2.10808 A52 2.09684 0.00000 -0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 0.00000 -0.00000 0.00000 2.07811 A54 2.09074 -0.00000 -0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 -0.00000 0.00000 2.10104 A56 2.09137 0.00000 0.00000 0.00000 0.00000 2.09137 A57 2.09373 0.00000 -0.00000 0.00000 0.00000 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-3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 -0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 -0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 -0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.738385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972926 7.928257 6.664853 2 9 0 -2.016152 10.804505 2.820275 3 9 0 2.344745 9.414236 -0.075974 4 8 0 1.087839 8.427469 4.442857 5 7 0 1.127857 11.183945 5.098848 6 7 0 2.113262 10.903785 5.981168 7 7 0 2.743639 12.571565 4.596154 8 7 0 -0.486048 7.382789 6.488530 9 7 0 3.760000 4.253236 12.002151 10 6 0 3.054920 11.759094 5.639384 11 6 0 1.526643 12.177299 4.283526 12 6 0 -0.105703 10.428689 5.104402 13 6 0 -0.056812 9.192873 4.166634 14 6 0 -1.345870 8.330515 4.365786 15 6 0 -1.350986 7.105454 3.440810 16 6 0 -1.469439 7.876126 5.796978 17 6 0 -2.189785 7.237006 8.030590 18 6 0 -0.870078 7.019985 7.764935 19 6 0 2.981370 4.724841 11.288180 20 6 0 0.124255 6.439261 8.684720 21 6 0 -0.111579 6.383544 10.062097 22 6 0 0.818876 5.820920 10.917639 23 6 0 2.013420 5.307944 10.404202 24 6 0 2.263970 5.367266 9.031246 25 6 0 1.324869 5.929072 8.183008 26 6 0 0.055944 9.654893 2.717223 27 6 0 1.166457 9.314379 1.949505 28 6 0 1.262925 9.758381 0.642236 29 6 0 0.289390 10.541630 0.048766 30 6 0 -0.823590 10.889366 0.803623 31 6 0 -0.916894 10.443653 2.108423 32 1 0 3.998577 11.804378 6.164211 33 1 0 0.904199 12.576133 3.495524 34 1 0 0.953518 8.014712 5.316070 35 1 0 -2.208333 8.957915 4.130491 36 1 0 -2.739648 7.013126 8.931739 37 1 0 -1.023485 6.799329 10.475500 38 1 0 0.630542 5.783531 11.984239 39 1 0 3.191684 4.971084 8.635006 40 1 0 1.514435 5.971002 7.117715 41 1 0 1.950183 8.707158 2.381138 42 1 0 0.405466 10.868374 -0.977347 43 1 0 -1.620072 11.499974 0.395494 44 1 0 -0.926509 11.086819 4.818690 45 1 0 -0.258390 10.105041 6.133497 46 1 0 -0.459410 6.501147 3.614729 47 1 0 -2.233398 6.489508 3.626994 48 1 0 -1.363238 7.411798 2.393495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895815 0.000000 3 F 8.713467 5.416505 0.000000 4 O 4.655781 4.232946 4.793052 0.000000 5 N 5.465189 3.901367 5.602809 2.833740 0.000000 6 N 5.932158 5.201266 6.241900 3.090313 1.352036 7 N 7.649768 5.378835 5.653020 4.465278 2.188366 8 N 2.552095 5.244564 7.431883 2.784467 4.357142 9 N 9.344775 12.672407 13.210601 9.039225 10.130078 10 C 7.215388 5.879999 6.218363 4.049791 2.082438 11 C 6.631079 4.071494 5.225806 3.778778 1.345561 12 C 4.111951 3.001381 5.819802 2.422202 1.446413 13 C 4.042781 2.872116 4.880184 1.404410 2.497365 14 C 2.845143 2.993076 5.875739 2.436858 3.846916 15 C 3.701641 3.809263 5.599702 2.949523 5.052508 16 C 1.736778 4.211301 7.169752 2.945725 4.263214 17 C 1.719411 6.317007 9.540371 5.003185 5.931288 18 C 2.541084 6.331330 8.806099 4.104955 5.332759 19 C 8.190889 11.560404 12.310147 8.009579 9.135828 20 C 3.986164 7.617638 9.514768 4.782768 6.031394 21 C 4.702628 8.695762 10.862740 6.098533 7.015261 22 C 6.074934 9.921734 11.666179 6.984930 7.919333 23 C 6.761096 10.196351 11.260795 6.791596 7.966077 24 C 6.291547 9.298342 9.966241 5.639277 7.112542 25 C 4.977206 7.980675 9.022045 4.504098 6.096272 26 C 5.266793 2.371879 3.619181 2.355671 3.026406 27 C 6.425756 3.620458 2.345400 2.647564 3.662667 28 C 7.587075 4.073153 1.343353 4.030719 4.681011 29 C 7.825921 3.614677 2.347564 4.941177 5.159353 30 C 6.909546 2.344417 3.603893 4.791505 4.726932 31 C 5.596029 1.358424 4.058273 3.678795 3.697523 32 H 7.992297 6.954036 6.883884 4.779013 3.124255 33 H 6.832240 3.481822 4.982807 4.259410 2.135149 34 H 4.152549 4.778166 5.741804 0.975147 3.181448 35 H 2.840386 2.272332 6.215553 3.353162 4.125904 36 H 2.455739 7.228277 10.618628 6.066308 6.858890 37 H 4.426718 8.696511 11.380524 6.595553 7.263712 38 H 6.773529 10.779305 12.710990 8.004498 8.764725 39 H 7.115392 9.744817 9.815299 5.826395 7.440661 40 H 4.916537 7.368567 8.018382 3.656649 5.603573 41 H 6.572207 4.508162 2.587091 2.252231 3.767843 42 H 8.857824 4.504470 2.586076 5.983499 6.127118 43 H 7.341134 2.553453 4.504704 5.757970 5.456421 44 H 4.191976 2.293619 6.120161 3.357230 2.075654 45 H 3.519863 3.815287 6.768386 2.735844 2.038679 46 H 4.202102 4.644727 5.474547 2.605858 5.162424 47 H 3.441727 4.395132 6.574602 3.930896 5.958366 48 H 4.593726 3.481221 4.884381 3.352499 5.268166 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405819 6.398075 0.000000 9 N 9.121062 11.183755 7.630402 0.000000 10 C 1.317228 1.358431 5.693114 9.865082 0.000000 11 C 2.201806 1.316914 5.648035 11.285204 2.085396 12 C 2.432743 3.601248 3.367192 10.032887 3.470694 13 C 3.305900 4.409374 2.975206 10.018153 4.293874 14 C 4.603995 5.896071 2.478613 10.050283 5.722250 15 C 5.734261 6.926698 3.180193 10.370819 6.775108 16 C 4.694293 6.421772 1.299494 8.886875 5.964235 17 C 6.013452 8.036887 2.302590 7.750879 7.326259 18 C 5.212105 7.343035 1.381418 6.859046 6.510202 19 C 8.191296 10.315561 6.490324 1.156906 9.021918 20 C 5.585455 7.821937 2.466975 5.385415 6.794371 21 C 6.483554 8.736156 3.729491 4.826090 7.647460 22 C 7.202756 9.446539 4.874348 3.504855 8.253592 23 C 7.133486 9.328817 5.087712 2.591600 8.087369 24 C 6.322873 8.473609 4.253273 3.507912 7.279134 25 C 5.497038 7.681220 2.874712 4.829508 6.591832 26 C 4.055320 4.388742 4.436099 11.362562 4.686207 27 C 4.435872 4.483472 5.202361 11.549776 4.812290 28 C 5.526230 5.073460 6.548396 12.868165 5.673235 29 C 6.216998 5.551821 7.214579 13.945338 6.354950 30 C 5.952502 5.471582 6.687913 13.800527 6.259701 31 C 4.938797 4.910836 5.360957 12.573005 5.474794 32 H 2.097375 2.149941 6.306147 9.547680 1.080732 33 H 3.230636 2.143583 6.153186 12.238828 3.144724 34 H 3.183410 4.948507 1.961209 8.168765 4.305905 35 H 5.087986 6.147954 3.317776 10.941574 6.150219 36 H 6.884318 8.930845 3.344343 7.699990 8.181737 37 H 6.847245 9.059617 4.065120 5.629830 8.038699 38 H 8.028220 10.253116 5.831571 3.483623 9.046665 39 H 6.588079 8.618607 4.893812 3.489406 7.420885 40 H 5.097320 7.171935 2.528032 5.643669 6.169324 41 H 4.220424 4.524325 4.955789 10.755312 4.599014 42 H 7.165107 6.279477 8.287546 14.949258 7.182905 43 H 6.744849 6.151084 7.440586 14.702887 7.030013 44 H 3.259611 3.965347 4.086834 10.966464 4.120347 45 H 2.507175 4.178438 2.754729 9.210438 3.736049 46 H 5.621557 6.933448 3.006117 9.654293 6.640463 47 H 6.627324 7.918434 3.469809 10.538738 7.732047 48 H 6.095196 6.952794 4.188032 11.338004 6.996777 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380502 1.552108 0.000000 14 C 4.801650 2.546743 1.563647 0.000000 15 C 5.891904 3.919458 2.561059 1.535051 0.000000 16 C 5.455927 2.975738 2.527323 1.506668 2.481832 17 C 7.229027 4.805499 4.827541 3.916472 4.667651 18 C 6.668011 4.391124 4.281427 3.673974 4.351624 19 C 10.330563 8.961195 8.939255 8.924429 9.274580 20 C 7.366294 5.365361 5.294173 4.938756 5.488054 21 C 8.345254 6.398592 6.530836 6.145091 6.774860 22 C 9.214985 7.475300 7.596906 7.342410 7.890583 23 C 9.213450 7.668154 7.634513 7.542098 7.939716 24 C 8.334330 6.830333 6.609520 6.601387 6.880565 25 C 7.367972 5.636568 5.356557 5.241275 5.570683 26 C 3.313426 2.514659 1.525440 2.537088 3.000445 27 C 3.711294 3.579588 2.535115 3.621903 3.666177 28 C 4.379464 4.715228 3.805638 4.765441 4.658601 29 C 4.705253 5.072308 4.346934 5.118570 5.099422 30 C 4.392276 4.384550 3.843940 4.416955 4.642293 31 C 3.702360 3.103891 2.557425 3.121707 3.620396 32 H 3.128339 4.456549 5.220771 6.623078 7.623294 33 H 1.080487 2.867038 3.580556 4.883179 5.917532 34 H 4.326864 2.644624 1.931329 2.507978 3.107102 35 H 4.933346 2.744582 2.164614 1.092171 2.154603 36 H 8.153270 5.766476 5.886861 4.952379 5.664557 37 H 8.588729 6.547006 6.816547 6.306907 7.048960 38 H 10.049092 8.333770 8.556344 8.272495 8.869279 39 H 8.581217 7.288579 6.952883 7.078235 7.222953 40 H 6.822822 5.152596 4.643076 4.617549 4.797629 41 H 3.979994 3.821845 2.729824 3.865831 3.819172 42 H 5.535983 6.119010 5.429691 6.169033 6.063398 43 H 5.047512 5.061105 4.689136 5.087620 5.353332 44 H 2.737426 1.090178 2.183708 2.824570 4.234383 45 H 3.301968 1.089541 2.177438 2.730633 4.176343 46 H 6.050653 4.215426 2.777062 2.167138 1.091028 47 H 6.849811 4.714548 3.512395 2.173207 1.092111 48 H 5.885034 4.246415 2.832489 2.175838 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718351 3.028920 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932866 3.762616 2.453798 2.418188 25 C 4.158403 3.753227 2.486497 3.719713 1.397670 26 C 3.869844 6.254706 5.768852 10.311393 6.779084 27 C 4.880529 7.249789 6.575025 10.562605 7.397000 28 C 6.130257 8.536177 7.923469 11.900659 8.774661 29 C 6.575738 8.987568 8.560702 12.938555 9.562239 30 C 5.867736 8.211898 7.964555 12.743823 9.100194 31 C 4.528017 6.853824 6.612097 11.496486 7.769609 32 H 6.742790 7.914548 7.011171 8.798272 7.081511 33 H 5.746383 7.658058 7.228189 11.255350 8.074482 34 H 2.474107 4.225376 3.211219 7.113476 3.810188 35 H 2.119766 4.262939 4.330784 9.802267 5.703121 36 H 3.490691 1.079139 2.203808 6.596902 2.931259 37 H 4.821508 2.743976 2.723855 4.582882 2.157278 38 H 6.860837 5.069337 4.645773 2.670527 3.401931 39 H 6.182212 5.870258 4.631731 2.672863 3.401049 40 H 3.778538 4.019621 2.684243 4.593211 2.146479 41 H 4.904323 7.156605 6.307590 9.811095 6.943523 42 H 7.639391 10.053114 9.636628 13.957844 10.632575 43 H 6.506227 8.763114 8.656874 13.628144 9.867359 44 H 3.400054 5.170419 5.022219 9.879300 6.135967 45 H 2.558895 3.943967 3.543067 8.124860 4.482532 46 H 2.770007 4.799533 4.202625 8.595120 5.103853 47 H 2.686107 4.466801 4.388919 9.434067 5.580471 48 H 3.436651 5.700050 5.408243 10.257230 6.537429 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042199 9.084505 9.045293 7.945188 6.735482 27 C 8.719938 9.630810 9.394188 8.181399 7.095206 28 C 10.100127 11.012933 10.754795 9.521527 8.457581 29 C 10.849759 11.861613 11.730252 10.552628 9.408177 30 C 10.321276 11.431542 11.461763 10.378843 9.147443 31 C 8.966267 10.098755 10.187355 9.154948 7.893511 32 H 7.840430 8.276916 8.007622 7.257076 6.763391 33 H 9.082943 10.036333 10.088943 9.190264 8.144500 34 H 5.130295 6.017345 5.859956 4.746450 3.564706 35 H 6.797626 8.066605 8.396722 7.543981 6.170924 36 H 2.929305 4.245969 5.259986 5.268296 4.272712 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285359 9.081964 8.713679 7.448307 6.463007 42 H 11.926876 12.928202 12.768851 11.571005 10.447684 43 H 11.040681 12.203101 12.317376 11.281494 10.017635 44 H 7.090714 8.244589 8.557834 7.787045 6.556652 45 H 5.413409 6.511698 6.812648 6.099652 4.913849 46 H 6.457815 7.445081 7.323631 6.167750 4.937620 47 H 6.776717 7.932017 8.084684 7.119810 5.807979 48 H 7.837819 8.941674 8.944241 7.835591 6.553079 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660950 5.655506 6.493235 7.263007 7.268180 33 H 3.139893 3.619115 4.026123 4.049362 3.616182 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758633 4.033977 4.985810 5.040561 4.088528 36 H 7.308521 8.324963 9.605877 10.026596 9.206670 37 H 8.337283 9.154995 10.520302 11.155503 10.503027 38 H 10.059582 10.651290 12.034965 12.853459 12.377004 39 H 8.172581 8.225672 9.514342 10.638506 10.605614 40 H 5.921366 6.165197 7.505953 8.506552 8.338131 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726131 3.969165 4.899095 4.952557 4.021237 45 H 3.460110 4.490114 5.708635 6.124918 5.416842 46 H 3.319220 3.651122 4.734102 5.440799 5.224118 47 H 4.011039 4.727883 5.640796 5.965557 5.414585 48 H 2.674015 3.196294 3.933204 4.245561 3.861657 31 32 33 34 35 31 C 0.000000 32 H 6.516351 0.000000 33 H 3.128562 4.158445 0.000000 34 H 4.437025 4.934905 4.911556 0.000000 35 H 2.822054 7.124893 4.814826 3.506071 0.000000 36 H 7.851661 8.718886 8.589360 5.264572 5.207349 37 H 9.126908 8.298122 9.263234 5.657334 6.806064 38 H 11.029190 9.025906 10.875322 7.038961 8.934053 39 H 9.456517 7.310937 9.459579 5.028757 8.083667 40 H 7.142057 6.411583 7.557805 2.781601 5.630645 41 H 3.363022 5.300974 4.159917 3.175947 4.518448 42 H 3.383933 8.049124 4.813704 6.931871 6.047463 43 H 2.131760 8.058534 4.140079 6.556103 4.556130 44 H 2.785552 5.155752 2.705608 3.635894 2.578551 45 H 4.092616 4.583716 3.796948 2.550761 3.021624 46 H 4.245186 7.382260 6.227287 2.679890 3.059486 47 H 4.435595 8.574545 6.849000 3.916077 2.519359 48 H 3.077765 7.890634 5.746834 3.777870 2.474230 36 37 38 39 40 36 H 0.000000 37 H 2.318216 0.000000 38 H 4.710398 2.458443 0.000000 39 H 6.280023 4.949500 4.293819 0.000000 40 H 4.740667 4.289742 4.949693 2.472888 0.000000 41 H 8.232534 8.831830 10.124653 7.389887 5.487402 42 H 11.088041 12.237922 13.925121 11.616298 9.525970 43 H 9.708385 11.138156 13.116479 11.561530 9.251104 44 H 6.066269 7.098696 9.049551 8.302168 6.116805 45 H 4.852498 5.510544 7.327812 6.672186 4.604548 46 H 5.807943 6.890376 8.470636 6.393338 4.055618 47 H 5.354510 6.961460 8.862511 7.537726 5.147838 48 H 6.693435 8.112297 9.930195 8.103139 5.716218 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527135 0.000000 44 H 4.458677 5.951128 4.496265 0.000000 45 H 4.572971 7.182443 6.060091 1.771719 0.000000 46 H 3.492044 6.395924 6.057960 4.764042 4.401438 47 H 4.896170 6.880263 5.993624 4.925786 4.822374 48 H 3.557649 5.141868 4.557539 4.424713 4.739394 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308887 0.0724171 0.0653930 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5196305898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000027 0.000010 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3284. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2277 255. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2842 2412. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000258 -0.000000829 -0.000000608 2 9 0.000000039 -0.000000062 -0.000000099 3 9 0.000000714 0.000000820 0.000000373 4 8 0.000000299 0.000000094 0.000000207 5 7 -0.000000513 0.000000102 0.000000637 6 7 -0.000000591 0.000000587 0.000000554 7 7 -0.000000101 0.000000346 0.000000739 8 7 -0.000000041 0.000000121 -0.000000346 9 7 -0.000000332 -0.000000081 0.000000109 10 6 -0.000000421 0.000000308 0.000000760 11 6 -0.000000509 -0.000000086 0.000000525 12 6 0.000000004 -0.000000025 0.000000022 13 6 -0.000000086 0.000000159 0.000000060 14 6 0.000000377 0.000000062 -0.000000238 15 6 0.000000335 -0.000000126 -0.000000391 16 6 0.000000147 -0.000000562 -0.000000266 17 6 -0.000000232 -0.000000603 -0.000000504 18 6 -0.000000168 -0.000000458 -0.000000362 19 6 -0.000000583 -0.000000139 -0.000000174 20 6 -0.000000206 -0.000000328 -0.000000234 21 6 -0.000000403 -0.000000695 -0.000000178 22 6 -0.000000308 -0.000000523 -0.000000293 23 6 -0.000000188 -0.000000269 0.000000028 24 6 -0.000000136 -0.000000032 0.000000154 25 6 0.000000135 -0.000000083 -0.000000121 26 6 0.000000247 0.000000185 0.000000037 27 6 0.000000417 0.000000399 0.000000209 28 6 0.000000484 0.000000645 0.000000281 29 6 0.000000583 0.000000514 0.000000146 30 6 0.000000383 0.000000306 0.000000074 31 6 0.000000253 0.000000170 -0.000000023 32 1 -0.000000584 0.000000471 0.000000876 33 1 -0.000000285 0.000000366 0.000000366 34 1 0.000000169 0.000000214 -0.000000020 35 1 0.000000171 -0.000000132 -0.000000270 36 1 -0.000000310 -0.000000781 -0.000000611 37 1 -0.000000548 -0.000000732 -0.000000376 38 1 -0.000000619 -0.000000612 -0.000000263 39 1 0.000000030 0.000000156 0.000000074 40 1 0.000000125 0.000000008 -0.000000070 41 1 0.000000430 0.000000557 0.000000271 42 1 0.000000641 0.000000656 0.000000261 43 1 0.000000326 0.000000245 0.000000017 44 1 -0.000000234 -0.000000043 0.000000017 45 1 -0.000000435 -0.000000241 -0.000000023 46 1 0.000000584 0.000000110 -0.000000368 47 1 0.000000593 -0.000000201 -0.000000560 48 1 0.000000603 0.000000042 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000876 RMS 0.000000383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000659 RMS 0.000000143 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= 6.64D-11 DEPred=-1.74D-11 R=-3.82D+00 Trust test=-3.82D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00232 0.00300 0.00367 0.00531 0.00792 Eigenvalues --- 0.01017 0.01219 0.01468 0.01644 0.01693 Eigenvalues --- 0.01828 0.01953 0.02018 0.02122 0.02126 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02234 Eigenvalues --- 0.02238 0.02249 0.02256 0.02264 0.02277 Eigenvalues --- 0.02295 0.02302 0.02315 0.02328 0.02508 Eigenvalues --- 0.02609 0.02827 0.03302 0.03587 0.04346 Eigenvalues --- 0.04786 0.05122 0.05284 0.05491 0.05591 Eigenvalues --- 0.05713 0.05959 0.06406 0.06696 0.07085 Eigenvalues --- 0.07492 0.08258 0.09151 0.09579 0.12797 Eigenvalues --- 0.15626 0.15840 0.15920 0.15995 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16026 Eigenvalues --- 0.16035 0.16092 0.16851 0.17292 0.17687 Eigenvalues --- 0.19337 0.19919 0.21406 0.22041 0.22312 Eigenvalues --- 0.22803 0.23090 0.23416 0.23660 0.23905 Eigenvalues --- 0.24144 0.24674 0.24979 0.25001 0.25104 Eigenvalues --- 0.25323 0.25681 0.25898 0.26238 0.27007 Eigenvalues --- 0.28565 0.29005 0.29566 0.30631 0.31129 Eigenvalues --- 0.32885 0.34379 0.34462 0.34601 0.34727 Eigenvalues --- 0.34770 0.35029 0.35109 0.35371 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35632 0.35669 Eigenvalues --- 0.35881 0.35985 0.36104 0.36689 0.38105 Eigenvalues --- 0.39742 0.40460 0.40818 0.42716 0.42855 Eigenvalues --- 0.43424 0.44419 0.45858 0.46107 0.47015 Eigenvalues --- 0.47225 0.47300 0.47758 0.48054 0.48328 Eigenvalues --- 0.48438 0.49064 0.50448 0.52293 0.52492 Eigenvalues --- 0.53206 0.53981 0.55697 0.59829 0.63423 Eigenvalues --- 0.66631 1.22037 1.31600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-5.36626873D-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= 2.32084620D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00015562 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 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 -0.00000 2.18623 R16 2.04229 -0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 0.00000 0.00000 2.88267 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06391 R26 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000717 0.000006 NO RMS Displacement 0.000156 0.000004 NO Predicted change in Energy=-3.272736D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973006 7.928070 6.664788 2 9 0 -2.016164 10.804558 2.820280 3 9 0 2.344688 9.414206 -0.075997 4 8 0 1.087782 8.427444 4.442833 5 7 0 1.127902 11.183845 5.098924 6 7 0 2.113200 10.903643 5.981352 7 7 0 2.743875 12.571263 4.596282 8 7 0 -0.486075 7.382828 6.488514 9 7 0 3.760145 4.253557 12.002161 10 6 0 3.054980 11.758828 5.639591 11 6 0 1.526862 12.177108 4.283576 12 6 0 -0.105716 10.428687 5.104393 13 6 0 -0.056856 9.192872 4.166621 14 6 0 -1.345931 8.330544 4.365773 15 6 0 -1.351103 7.105510 3.440759 16 6 0 -1.469488 7.876103 5.796951 17 6 0 -2.189839 7.236844 8.030523 18 6 0 -0.870106 7.019947 7.764897 19 6 0 2.981480 4.725093 11.288181 20 6 0 0.124258 6.439290 8.684691 21 6 0 -0.111618 6.383485 10.062057 22 6 0 0.818871 5.820934 10.917609 23 6 0 2.013493 5.308117 10.404193 24 6 0 2.264082 5.367523 9.031248 25 6 0 1.324948 5.929257 8.183000 26 6 0 0.055906 9.654899 2.717212 27 6 0 1.166406 9.314363 1.949487 28 6 0 1.262880 9.758373 0.642221 29 6 0 0.289364 10.541653 0.048761 30 6 0 -0.823605 10.889410 0.803626 31 6 0 -0.916915 10.443688 2.108422 32 1 0 3.998596 11.804047 6.164498 33 1 0 0.904532 12.575959 3.495493 34 1 0 0.953470 8.014716 5.316061 35 1 0 -2.208383 8.957975 4.130519 36 1 0 -2.739706 7.012894 8.931652 37 1 0 -1.023586 6.799149 10.475448 38 1 0 0.630505 5.783481 11.984201 39 1 0 3.191856 4.971463 8.635024 40 1 0 1.514549 5.971251 7.117717 41 1 0 1.950120 8.707120 2.381113 42 1 0 0.405445 10.868403 -0.977349 43 1 0 -1.620073 11.500043 0.395506 44 1 0 -0.926455 11.086879 4.818633 45 1 0 -0.258493 10.105045 6.133477 46 1 0 -0.459527 6.501189 3.614624 47 1 0 -2.233515 6.489568 3.626962 48 1 0 -1.363396 7.411883 2.393453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895914 0.000000 3 F 8.713475 5.416505 0.000000 4 O 4.655798 4.232946 4.793050 0.000000 5 N 5.465295 3.901440 5.602856 2.833693 0.000000 6 N 5.932168 5.201331 6.242074 3.090322 1.352037 7 N 7.649881 5.378978 5.653012 4.465135 2.188366 8 N 2.552095 5.244554 7.431858 2.784432 4.357019 9 N 9.344780 12.672344 13.210515 9.039153 10.129771 10 C 7.215424 5.880106 6.218497 4.049718 2.082439 11 C 6.631237 4.071629 5.225738 3.778642 1.345560 12 C 4.112087 3.001377 5.819802 2.422204 1.446413 13 C 4.042832 2.872116 4.880185 1.404411 2.497362 14 C 2.845141 2.993076 5.875739 2.436860 3.846906 15 C 3.701558 3.809233 5.599690 2.949546 5.052504 16 C 1.736780 4.211327 7.169743 2.945717 4.263196 17 C 1.719412 6.317071 9.540362 5.003184 5.931315 18 C 2.541086 6.331348 8.806077 4.104934 5.332682 19 C 8.190894 11.560350 12.310070 8.009513 9.135543 20 C 3.986166 7.617630 9.514730 4.782729 6.031238 21 C 4.702629 8.695776 10.862728 6.098526 7.015166 22 C 6.074935 9.921727 11.666151 6.984907 7.919180 23 C 6.761100 10.196310 11.260730 6.791536 7.965823 24 C 6.291552 9.298279 9.966145 5.639180 7.112221 25 C 4.977211 7.980624 9.021960 4.504002 6.095986 26 C 5.266839 2.371879 3.619181 2.355670 3.026451 27 C 6.425777 3.620458 2.345400 2.647561 3.662705 28 C 7.587097 4.073152 1.343353 4.030717 4.681068 29 C 7.825962 3.614678 2.347564 4.941176 5.159429 30 C 6.909608 2.344417 3.603893 4.791503 4.727014 31 C 5.596098 1.358424 4.058272 3.678794 3.697596 32 H 7.992291 6.954143 6.884078 4.778955 3.124256 33 H 6.832466 3.481988 4.982597 4.259250 2.135150 34 H 4.152564 4.778166 5.741807 0.975147 3.181345 35 H 2.840400 2.272343 6.215575 3.353164 4.125907 36 H 2.455738 7.228354 10.618620 6.066310 6.858938 37 H 4.426718 8.696558 11.380544 6.595579 7.263709 38 H 6.773530 10.779310 12.710978 8.004491 8.764609 39 H 7.115397 9.744728 9.815169 5.826268 7.440269 40 H 4.916547 7.368497 8.018266 3.656504 5.603228 41 H 6.572211 4.508161 2.587092 2.252228 3.767852 42 H 8.857863 4.504470 2.586076 5.983497 6.127197 43 H 7.341207 2.553452 4.504704 5.757968 5.456509 44 H 4.192222 2.293597 6.120099 3.357227 2.075657 45 H 3.519956 3.815233 6.768410 2.735887 2.038677 46 H 4.202032 4.644684 5.474484 2.605869 5.162398 47 H 3.441587 4.395124 6.574599 3.930906 5.958358 48 H 4.593647 3.481168 4.884400 3.352551 5.268192 6 7 8 9 10 6 N 0.000000 7 N 2.257682 0.000000 8 N 4.405631 6.397889 0.000000 9 N 9.120647 11.183206 7.630401 0.000000 10 C 1.317228 1.358430 5.692900 9.864514 0.000000 11 C 2.201806 1.316915 5.647901 11.284802 2.085397 12 C 2.432742 3.601247 3.367153 10.032761 3.470693 13 C 3.305924 4.409334 2.975177 10.018085 4.293867 14 C 4.603968 5.896045 2.478618 10.050286 5.722216 15 C 5.734268 6.926654 3.180249 10.370925 6.775086 16 C 4.694216 6.421726 1.299493 8.886874 5.964153 17 C 6.013374 8.036888 2.302589 7.750885 7.326187 18 C 5.211933 7.342894 1.381418 6.859048 6.510009 19 C 8.190899 10.315056 6.490324 1.156906 9.021386 20 C 5.585193 7.821674 2.466975 5.385416 6.794059 21 C 6.483348 8.735968 3.729493 4.826090 7.647213 22 C 7.202489 9.446256 4.874349 3.504856 8.253256 23 C 7.133118 9.328376 5.087712 2.591600 8.086890 24 C 6.322441 8.473075 4.253271 3.507912 7.278574 25 C 5.496645 7.680765 2.874710 4.829507 6.591345 26 C 4.055421 4.388766 4.436076 11.362489 4.686285 27 C 4.436009 4.483451 5.202335 11.549696 4.812379 28 C 5.526392 5.073490 6.548374 12.868083 5.673372 29 C 6.217158 5.551926 7.214561 13.945258 6.355118 30 C 5.952636 5.471726 6.687899 13.800453 6.259861 31 C 4.938902 4.910948 5.360942 12.572934 5.474916 32 H 2.097376 2.149941 6.305905 9.546992 1.080732 33 H 3.230637 2.143581 6.153094 12.238476 3.144724 34 H 3.183314 4.948308 1.961178 8.168701 4.305739 35 H 5.087956 6.147979 3.317767 10.941555 6.150209 36 H 6.884250 8.930877 3.344342 7.700002 8.181683 37 H 6.847130 9.059562 4.065125 5.629828 8.038571 38 H 8.027991 10.252886 5.831572 3.483624 9.046376 39 H 6.587582 8.617952 4.893808 3.489406 7.420220 40 H 5.096882 7.171405 2.528031 5.643666 6.168779 41 H 4.220549 4.524226 4.955758 10.755230 4.599055 42 H 7.165277 6.279597 8.287530 14.949176 7.183090 43 H 6.744976 6.151266 7.440575 14.702814 7.030186 44 H 3.259601 3.965370 4.086861 10.966384 4.120354 45 H 2.507156 4.178447 2.754689 9.210364 3.736044 46 H 5.621560 6.933343 3.006200 9.654442 6.640408 47 H 6.627303 7.918397 3.469861 10.538864 7.732008 48 H 6.095255 6.952793 4.188085 11.338119 6.996812 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380459 1.552109 0.000000 14 C 4.801640 2.546742 1.563645 0.000000 15 C 5.891870 3.919460 2.561061 1.535052 0.000000 16 C 5.455920 2.975767 2.527328 1.506670 2.481828 17 C 7.229086 4.805586 4.827567 3.916472 4.667618 18 C 6.667935 4.391136 4.281422 3.673979 4.351649 19 C 10.330196 8.961082 8.939193 8.924433 9.274681 20 C 7.366116 5.365324 5.294146 4.938760 5.488111 21 C 8.345150 6.398603 6.530837 6.145097 6.774897 22 C 9.214803 7.475274 7.596888 7.342415 7.890640 23 C 9.213132 7.668061 7.634460 7.542102 7.939807 24 C 8.333927 6.830191 6.609437 6.601390 6.880678 25 C 7.367626 5.636443 5.356479 5.241278 5.570787 26 C 3.313419 2.514658 1.525441 2.537088 3.000429 27 C 3.711228 3.579588 2.535116 3.621902 3.666167 28 C 4.379433 4.715226 3.805639 4.765441 4.658584 29 C 4.705292 5.072304 4.346935 5.118572 5.099398 30 C 4.392370 4.384544 3.843940 4.416958 4.642265 31 C 3.702443 3.103887 2.557425 3.121709 3.620369 32 H 3.128340 4.456547 5.220770 6.623035 7.623272 33 H 1.080486 2.867044 3.580496 4.883187 5.917491 34 H 4.326697 2.644604 1.931327 2.507995 3.107164 35 H 4.933386 2.744564 2.164613 1.092172 2.154605 36 H 8.153363 5.766581 5.886893 4.952379 5.664512 37 H 8.588743 6.547080 6.816581 6.306917 7.048969 38 H 10.048957 8.333769 8.556341 8.272501 8.869325 39 H 8.580712 7.288390 6.952773 7.078237 7.223090 40 H 6.822402 5.152423 4.642965 4.617554 4.797762 41 H 3.979865 3.821846 2.729825 3.865829 3.819173 42 H 5.536028 6.119005 5.429691 6.169035 6.063374 43 H 5.047643 5.061097 4.689135 5.087622 5.353301 44 H 2.737453 1.090178 2.183709 2.824610 4.234402 45 H 3.301980 1.089540 2.177439 2.730595 4.176330 46 H 6.050562 4.215428 2.777050 2.167136 1.091028 47 H 6.849794 4.714550 3.512396 2.173209 1.092111 48 H 5.885025 4.246417 2.832507 2.175842 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228245 1.363561 0.000000 19 C 7.739095 6.607857 5.702157 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718352 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198297 4.267480 1.434696 2.793823 24 C 5.540145 4.932872 3.762617 2.453798 2.418188 25 C 4.158403 3.753233 2.486499 3.719713 1.397671 26 C 3.869849 6.254729 5.768847 10.311328 6.779057 27 C 4.880524 7.249791 6.575007 10.562533 7.396965 28 C 6.130254 8.536181 7.923454 11.900587 8.774628 29 C 6.575744 8.987588 8.560697 12.938486 9.562213 30 C 5.867749 8.211935 7.964560 12.743759 9.100176 31 C 4.528032 6.853865 6.612103 11.496426 7.769592 32 H 6.742683 7.914424 7.010930 8.797627 7.081135 33 H 5.746418 7.658183 7.228168 11.255035 8.074361 34 H 2.474105 4.225374 3.211198 7.113415 3.810148 35 H 2.119767 4.262942 4.330779 9.802250 5.703111 36 H 3.490692 1.079139 2.203808 6.596911 2.931263 37 H 4.821513 2.743971 2.723856 4.582881 2.157279 38 H 6.860838 5.069336 4.645773 2.670527 3.401931 39 H 6.182210 5.870265 4.631732 2.672864 3.401049 40 H 3.778540 4.019631 2.684247 4.593209 2.146480 41 H 4.904310 7.156591 6.307563 9.811019 6.943480 42 H 7.639396 10.053133 9.636623 13.957774 10.632550 43 H 6.506245 8.763161 8.656884 13.628082 9.867345 44 H 3.400158 5.170604 5.022309 9.879238 6.135999 45 H 2.558894 3.944041 3.543082 8.124795 4.482516 46 H 2.770012 4.799514 4.202672 8.595262 5.103941 47 H 2.686088 4.466730 4.388929 9.434184 5.580524 48 H 3.436649 5.700018 5.408268 10.257338 6.537486 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781852 2.419209 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384573 0.000000 26 C 8.042199 9.084487 9.045239 7.945105 6.735407 27 C 8.719931 9.630786 9.394127 8.181307 7.095122 28 C 10.100120 11.012909 10.754734 9.521436 8.457501 29 C 10.849758 11.861594 11.730196 10.552545 9.408107 30 C 10.321281 11.431528 11.461712 10.378768 9.147380 31 C 8.966274 10.098742 10.187306 9.154874 7.893449 32 H 7.840110 8.276494 8.007044 7.256420 6.762832 33 H 9.082899 10.036209 10.088680 9.189914 8.144207 34 H 5.130284 6.017320 5.859899 4.746362 3.564614 35 H 6.797615 8.066591 8.396707 7.543968 6.170913 36 H 2.929303 4.245971 5.259994 5.268307 4.272723 37 H 1.084137 2.132383 3.384095 3.865750 3.395238 38 H 2.146017 1.083745 2.152917 3.400224 3.866863 39 H 3.865640 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865972 3.389634 2.141936 1.082839 41 H 8.285345 9.081935 8.713613 7.448206 6.462913 42 H 11.926874 12.928182 12.768794 11.570922 10.447614 43 H 11.040689 12.203089 12.317328 11.281423 10.017578 44 H 7.090795 8.244625 8.557796 7.786956 6.556588 45 H 5.413439 6.511700 6.812595 6.099556 4.913760 46 H 6.457886 7.445175 7.323763 6.167906 4.937764 47 H 6.776736 7.932066 8.084786 7.119949 5.808105 48 H 7.837859 8.941736 8.944337 7.835708 6.553184 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426562 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392550 2.375051 2.714942 2.388914 1.381980 32 H 5.661044 5.655629 6.493417 7.263214 7.268365 33 H 3.139822 3.618940 4.025962 4.049296 3.616221 34 H 3.201537 3.615002 4.998085 5.879702 5.637724 35 H 2.758649 4.033995 4.985832 5.040587 4.088553 36 H 7.308549 8.324968 9.605884 10.026622 9.206717 37 H 8.337316 9.155019 10.520327 11.155535 10.503065 38 H 10.059579 10.651282 12.034956 12.853455 12.377003 39 H 8.172469 8.225547 9.514218 10.638392 10.605509 40 H 5.921262 6.165079 7.505843 8.506455 8.338045 41 H 2.144597 1.081320 2.145036 3.400513 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377233 2.164415 1.083419 44 H 2.726091 3.969116 4.899034 4.952491 4.021176 45 H 3.460108 4.490133 5.708647 6.124912 5.416816 46 H 3.319173 3.651067 4.734038 5.440732 5.224055 47 H 4.011036 4.727880 5.640792 5.965553 5.414580 48 H 2.674015 3.196316 3.933212 4.245546 3.861622 31 32 33 34 35 31 C 0.000000 32 H 6.516485 0.000000 33 H 3.128612 4.158445 0.000000 34 H 4.437025 4.934740 4.911395 0.000000 35 H 2.822075 7.124871 4.814904 3.506075 0.000000 36 H 7.851712 8.718773 8.589528 5.264570 5.207353 37 H 9.126947 8.297927 9.263311 5.657352 6.806056 38 H 11.029191 9.025530 10.875247 7.038949 8.934037 39 H 9.456415 7.310166 9.459122 5.028646 8.083652 40 H 7.141971 6.410977 7.557433 2.781461 5.630639 41 H 3.363022 5.301057 4.159689 3.175949 4.518462 42 H 3.383933 8.049356 4.813642 6.931873 6.047491 43 H 2.131759 8.058730 4.140187 6.556103 4.556154 44 H 2.785504 5.155755 2.705655 3.635896 2.578579 45 H 4.092587 4.583707 3.796973 2.550784 3.021537 46 H 4.245133 7.382210 6.227173 2.679965 3.059485 47 H 4.435590 8.574495 6.848998 3.916121 2.519372 48 H 3.077732 7.890680 5.746797 3.777951 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318203 0.000000 38 H 4.710396 2.458441 0.000000 39 H 6.280036 4.949499 4.293819 0.000000 40 H 4.740682 4.289744 4.949693 2.472884 0.000000 41 H 8.232522 8.831847 10.124640 7.389752 5.487268 42 H 11.088066 12.237954 13.925116 11.616183 9.525875 43 H 9.708443 11.138197 13.116479 11.561430 9.251028 44 H 6.066478 7.098846 9.049614 8.302026 6.116693 45 H 4.852587 5.510628 7.327837 6.672054 4.604417 46 H 5.807912 6.890417 8.470720 6.393518 4.055794 47 H 5.354422 6.961431 8.862540 7.537903 5.148009 48 H 6.693389 8.112309 9.930245 8.103281 5.716349 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527137 0.000000 44 H 4.458636 5.951058 4.496206 0.000000 45 H 4.573008 7.182435 6.060052 1.771719 0.000000 46 H 3.492002 6.395854 6.057898 4.764055 4.401456 47 H 4.896169 6.880260 5.993620 4.925825 4.822344 48 H 3.557693 5.141852 4.557492 4.424705 4.739379 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308864 0.0724192 0.0653933 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5242807128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000108 -0.000052 0.000049 Rot= 1.000000 0.000001 0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1290. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1290. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3501 3351. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 5 cycles NFock= 5 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 0.000000479 -0.000000357 -0.000000442 2 9 0.000000114 -0.000000166 -0.000000204 3 9 0.000000634 0.000000893 0.000000489 4 8 -0.000000217 0.000000793 -0.000000531 5 7 -0.000000464 0.000000909 0.000001551 6 7 0.000000028 -0.000001424 -0.000001283 7 7 -0.000000757 0.000001081 0.000001162 8 7 0.000000409 -0.000000836 0.000000282 9 7 -0.000000396 -0.000000443 0.000000210 10 6 -0.000001292 0.000001005 0.000001465 11 6 0.000000891 -0.000000429 -0.000000549 12 6 -0.000000870 0.000000528 0.000000815 13 6 0.000001295 -0.000000136 -0.000000344 14 6 -0.000000380 -0.000001190 -0.000000385 15 6 0.000001086 0.000000228 -0.000000550 16 6 -0.000000553 0.000000572 -0.000000540 17 6 -0.000000285 -0.000000751 -0.000000412 18 6 -0.000000221 -0.000000113 -0.000000498 19 6 -0.000000123 0.000000126 0.000000013 20 6 -0.000000139 -0.000000432 -0.000000006 21 6 -0.000000448 -0.000000184 -0.000000469 22 6 -0.000000323 -0.000000619 0.000000033 23 6 -0.000000580 -0.000000264 -0.000000135 24 6 0.000000291 -0.000000212 0.000000003 25 6 -0.000000378 -0.000000131 -0.000000118 26 6 0.000000164 0.000000331 0.000000200 27 6 0.000000254 0.000000709 0.000000095 28 6 0.000000910 0.000000435 0.000000134 29 6 0.000000316 0.000000591 0.000000460 30 6 0.000000335 0.000000361 -0.000000153 31 6 0.000000273 0.000000036 0.000000235 32 1 -0.000000660 0.000000460 0.000000837 33 1 -0.000000547 0.000000090 0.000000508 34 1 -0.000000185 -0.000000193 0.000000430 35 1 0.000000265 -0.000000324 -0.000000411 36 1 -0.000000300 -0.000000900 -0.000000628 37 1 -0.000000541 -0.000000704 -0.000000486 38 1 -0.000000580 -0.000000645 -0.000000296 39 1 -0.000000074 0.000000082 0.000000119 40 1 0.000000044 0.000000063 -0.000000163 41 1 0.000000478 0.000000427 0.000000222 42 1 0.000000653 0.000000639 0.000000157 43 1 0.000000416 0.000000185 -0.000000073 44 1 -0.000000334 -0.000000198 0.000000287 45 1 -0.000000162 0.000000083 0.000000131 46 1 0.000000442 0.000000025 -0.000000337 47 1 0.000000455 -0.000000186 -0.000000565 48 1 0.000000576 0.000000181 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001551 RMS 0.000000547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001032 RMS 0.000000229 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 162 182 185 227 242 246 252 254 255 DE= 1.33D-10 DEPred=-3.27D-10 R=-4.07D-01 Trust test=-4.07D-01 RLast= 4.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00280 0.00316 0.00386 0.00644 0.00793 Eigenvalues --- 0.01024 0.01206 0.01462 0.01644 0.01694 Eigenvalues --- 0.01828 0.01954 0.02018 0.02122 0.02127 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02235 Eigenvalues --- 0.02240 0.02249 0.02258 0.02264 0.02278 Eigenvalues --- 0.02295 0.02304 0.02312 0.02328 0.02508 Eigenvalues --- 0.02596 0.02834 0.03307 0.03593 0.04357 Eigenvalues --- 0.04828 0.05132 0.05404 0.05488 0.05607 Eigenvalues --- 0.05745 0.06036 0.06144 0.06538 0.07086 Eigenvalues --- 0.07364 0.08259 0.09141 0.09573 0.12797 Eigenvalues --- 0.15637 0.15852 0.15921 0.15994 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16028 Eigenvalues --- 0.16035 0.16098 0.16911 0.17334 0.17690 Eigenvalues --- 0.19345 0.19933 0.21528 0.22041 0.22314 Eigenvalues --- 0.22661 0.23047 0.23400 0.23632 0.23902 Eigenvalues --- 0.24151 0.24670 0.24980 0.25001 0.25104 Eigenvalues --- 0.25335 0.25681 0.25897 0.26188 0.26996 Eigenvalues --- 0.28595 0.29015 0.29572 0.30633 0.31107 Eigenvalues --- 0.32914 0.34378 0.34479 0.34602 0.34726 Eigenvalues --- 0.34769 0.35028 0.35107 0.35373 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35633 0.35669 Eigenvalues --- 0.35881 0.35986 0.36104 0.36698 0.38125 Eigenvalues --- 0.39782 0.40361 0.40819 0.42707 0.42853 Eigenvalues --- 0.43421 0.44420 0.45898 0.46107 0.47017 Eigenvalues --- 0.47225 0.47302 0.47761 0.48052 0.48329 Eigenvalues --- 0.48451 0.49090 0.50445 0.52295 0.52531 Eigenvalues --- 0.53207 0.53982 0.55696 0.59828 0.63449 Eigenvalues --- 0.66635 1.20322 1.31350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-9.10452770D-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: 0.54579 0.45421 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 -0.00000 2.61050 R15 2.18623 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88267 -0.00000 -0.00000 0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 -0.00000 0.00000 -0.00000 2.84719 R25 2.06391 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 -0.00000 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-0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D98 -3.13546 0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13864 -0.00000 -0.00000 -0.00000 -0.00000 3.13864 D100 0.00360 -0.00000 -0.00000 -0.00000 -0.00000 0.00360 D101 -3.12467 0.00000 -0.00000 0.00000 -0.00000 -3.12467 D102 0.01280 0.00000 0.00000 0.00000 0.00000 0.01280 D103 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 D104 3.13659 0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01441 -0.00000 0.00000 -0.00000 0.00000 -0.01441 D106 3.12376 0.00000 0.00000 -0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 -0.00000 0.00000 -3.13786 D108 0.00030 -0.00000 0.00000 -0.00000 0.00000 0.00030 D109 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 -0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 -0.00000 -0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 -0.00000 0.00000 -0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D120 0.00144 0.00000 -0.00000 -0.00000 -0.00000 0.00144 D121 3.13851 0.00000 -0.00000 0.00000 -0.00000 3.13851 D122 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 -0.00000 0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-1.674234D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972969 7.928154 6.664818 2 9 0 -2.016161 10.804533 2.820277 3 9 0 2.344714 9.414226 -0.075987 4 8 0 1.087808 8.427455 4.442841 5 7 0 1.127883 11.183887 5.098888 6 7 0 2.113231 10.903701 5.981264 7 7 0 2.743770 12.571397 4.596223 8 7 0 -0.486062 7.382810 6.488522 9 7 0 3.760078 4.253414 12.002161 10 6 0 3.054954 11.758945 5.639496 11 6 0 1.526765 12.177190 4.283550 12 6 0 -0.105710 10.428686 5.104397 13 6 0 -0.056837 9.192872 4.166626 14 6 0 -1.345903 8.330530 4.365779 15 6 0 -1.351050 7.105484 3.440781 16 6 0 -1.469466 7.876113 5.796963 17 6 0 -2.189814 7.236916 8.030554 18 6 0 -0.870093 7.019964 7.764915 19 6 0 2.981430 4.724982 11.288184 20 6 0 0.124257 6.439277 8.684706 21 6 0 -0.111602 6.383511 10.062076 22 6 0 0.818872 5.820928 10.917624 23 6 0 2.013460 5.308041 10.404200 24 6 0 2.264032 5.367409 9.031250 25 6 0 1.324913 5.929175 8.183005 26 6 0 0.055922 9.654897 2.717217 27 6 0 1.166428 9.314373 1.949494 28 6 0 1.262900 9.758381 0.642228 29 6 0 0.289375 10.541647 0.048764 30 6 0 -0.823599 10.889393 0.803625 31 6 0 -0.916907 10.443673 2.108423 32 1 0 3.998588 11.804193 6.164367 33 1 0 0.904384 12.576033 3.495504 34 1 0 0.953492 8.014713 5.316062 35 1 0 -2.208361 8.957946 4.130506 36 1 0 -2.739680 7.012996 8.931690 37 1 0 -1.023543 6.799228 10.475472 38 1 0 0.630519 5.783503 11.984220 39 1 0 3.191780 4.971295 8.635019 40 1 0 1.514499 5.971140 7.117718 41 1 0 1.950148 8.707139 2.381123 42 1 0 0.405454 10.868396 -0.977347 43 1 0 -1.620074 11.500015 0.395501 44 1 0 -0.926479 11.086852 4.818662 45 1 0 -0.258444 10.105042 6.133487 46 1 0 -0.459474 6.501169 3.614668 47 1 0 -2.233462 6.489540 3.626976 48 1 0 -1.363327 7.411845 2.393472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895868 0.000000 3 F 8.713473 5.416505 0.000000 4 O 4.655791 4.232946 4.793050 0.000000 5 N 5.465247 3.901409 5.602830 2.833712 0.000000 6 N 5.932163 5.201303 6.241987 3.090313 1.352036 7 N 7.649830 5.378916 5.653010 4.465198 2.188366 8 N 2.552095 5.244560 7.431871 2.784450 4.357074 9 N 9.344777 12.672374 13.210559 9.039190 10.129910 10 C 7.215407 5.880060 6.218432 4.049750 2.082438 11 C 6.631166 4.071570 5.225760 3.778699 1.345561 12 C 4.112025 3.001381 5.819801 2.422203 1.446413 13 C 4.042809 2.872117 4.880184 1.404411 2.497362 14 C 2.845142 2.993077 5.875741 2.436859 3.846910 15 C 3.701596 3.809246 5.599698 2.949535 5.052505 16 C 1.736779 4.211315 7.169749 2.945721 4.263203 17 C 1.719412 6.317042 9.540368 5.003186 5.931304 18 C 2.541085 6.331341 8.806089 4.104946 5.332717 19 C 8.190891 11.560376 12.310109 8.009546 9.135671 20 C 3.986165 7.617635 9.514750 4.782750 6.031308 21 C 4.702628 8.695771 10.862736 6.098532 7.015210 22 C 6.074934 9.921731 11.666167 6.984921 7.919249 23 C 6.761098 10.196330 11.260764 6.791567 7.965937 24 C 6.291550 9.298309 9.966193 5.639227 7.112364 25 C 4.977209 7.980648 9.022002 4.504049 6.096114 26 C 5.266819 2.371879 3.619182 2.355670 3.026429 27 C 6.425768 3.620458 2.345400 2.647562 3.662684 28 C 7.587088 4.073153 1.343353 4.030717 4.681038 29 C 7.825944 3.614677 2.347564 4.941176 5.159392 30 C 6.909581 2.344417 3.603893 4.791504 4.726975 31 C 5.596067 1.358424 4.058273 3.678794 3.697562 32 H 7.992293 6.954097 6.883985 4.778980 3.124255 33 H 6.832364 3.481914 4.982682 4.259318 2.135149 34 H 4.152557 4.778166 5.741805 0.975147 3.181390 35 H 2.840393 2.272338 6.215566 3.353163 4.125906 36 H 2.455738 7.228319 10.618626 6.066311 6.858918 37 H 4.426717 8.696537 11.380538 6.595571 7.263712 38 H 6.773529 10.779309 12.710987 8.004498 8.764663 39 H 7.115395 9.744770 9.815232 5.826328 7.440443 40 H 4.916543 7.368531 8.018322 3.656572 5.603381 41 H 6.572209 4.508162 2.587091 2.252229 3.767844 42 H 8.857846 4.504470 2.586076 5.983497 6.127158 43 H 7.341175 2.553452 4.504704 5.757969 5.456469 44 H 4.192110 2.293611 6.120128 3.357228 2.075656 45 H 3.519915 3.815261 6.768398 2.735868 2.038677 46 H 4.202066 4.644703 5.474513 2.605864 5.162408 47 H 3.441651 4.395128 6.574604 3.930901 5.958361 48 H 4.593683 3.481190 4.884395 3.352527 5.268179 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405713 6.397973 0.000000 9 N 9.120834 11.183454 7.630402 0.000000 10 C 1.317228 1.358431 5.692996 9.864771 0.000000 11 C 2.201806 1.316915 5.647960 11.284984 2.085397 12 C 2.432742 3.601248 3.367170 10.032818 3.470693 13 C 3.305910 4.409352 2.975191 10.018118 4.293870 14 C 4.603978 5.896057 2.478616 10.050286 5.722231 15 C 5.734261 6.926673 3.180226 10.370880 6.775095 16 C 4.694248 6.421746 1.299494 8.886875 5.964189 17 C 6.013410 8.036888 2.302590 7.750881 7.326220 18 C 5.212010 7.342958 1.381418 6.859047 6.510095 19 C 8.191077 10.315283 6.490324 1.156906 9.021625 20 C 5.585310 7.821792 2.466975 5.385415 6.794200 21 C 6.483442 8.736054 3.729492 4.826090 7.647325 22 C 7.202610 9.446385 4.874349 3.504855 8.253408 23 C 7.133283 9.328574 5.087712 2.591600 8.087105 24 C 6.322632 8.473315 4.253272 3.507912 7.278824 25 C 5.496819 7.680969 2.874711 4.829508 6.591563 26 C 4.055371 4.388754 4.436087 11.362525 4.686249 27 C 4.435940 4.483457 5.202349 11.549737 4.812336 28 C 5.526312 5.073472 6.548386 12.868125 5.673306 29 C 6.217080 5.551875 7.214571 13.945298 6.355039 30 C 5.952573 5.471660 6.687907 13.800489 6.259788 31 C 4.938852 4.910898 5.360950 12.572969 5.474860 32 H 2.097375 2.149941 6.306012 9.547303 1.080732 33 H 3.230636 2.143582 6.153134 12.238635 3.144724 34 H 3.183353 4.948397 1.961193 8.168734 4.305813 35 H 5.087968 6.147969 3.317771 10.941564 6.150213 36 H 6.884283 8.930864 3.344343 7.699996 8.181709 37 H 6.847185 9.059589 4.065123 5.629829 8.038631 38 H 8.028097 10.252992 5.831572 3.483623 9.046508 39 H 6.587801 8.618245 4.893810 3.489406 7.420517 40 H 5.097074 7.171642 2.528031 5.643668 6.169022 41 H 4.220485 4.524267 4.955773 10.755272 4.599033 42 H 7.165194 6.279539 8.287539 14.949218 7.183003 43 H 6.744917 6.151183 7.440582 14.702850 7.030107 44 H 3.259605 3.965360 4.086848 10.966419 4.120350 45 H 2.507164 4.178442 2.754706 9.210396 3.736044 46 H 5.621554 6.933389 3.006166 9.654380 6.640432 47 H 6.627309 7.918413 3.469838 10.538809 7.732025 48 H 6.095225 6.952793 4.188063 11.338071 6.996796 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380476 1.552109 0.000000 14 C 4.801643 2.546743 1.563646 0.000000 15 C 5.891882 3.919460 2.561060 1.535051 0.000000 16 C 5.455922 2.975753 2.527326 1.506669 2.481831 17 C 7.229060 4.805547 4.827556 3.916472 4.667634 18 C 6.667969 4.391130 4.281425 3.673977 4.351639 19 C 10.330361 8.961132 8.939223 8.924432 9.274638 20 C 7.366196 5.365340 5.294160 4.938759 5.488088 21 C 8.345198 6.398598 6.530838 6.145095 6.774882 22 C 9.214886 7.475286 7.596898 7.342413 7.890617 23 C 9.213275 7.668102 7.634486 7.542101 7.939769 24 C 8.334107 6.830254 6.609476 6.601389 6.880630 25 C 7.367781 5.636498 5.356516 5.241277 5.570743 26 C 3.313418 2.514658 1.525440 2.537089 3.000437 27 C 3.711250 3.579587 2.535116 3.621904 3.666173 28 C 4.379439 4.715226 3.805638 4.765442 4.658594 29 C 4.705268 5.072305 4.346935 5.118573 5.099411 30 C 4.392324 4.384548 3.843941 4.416958 4.642280 31 C 3.702404 3.103890 2.557425 3.121709 3.620382 32 H 3.128339 4.456547 5.220769 6.623054 7.623281 33 H 1.080487 2.867041 3.580520 4.883182 5.917506 34 H 4.326770 2.644612 1.931327 2.507986 3.107135 35 H 4.933368 2.744573 2.164613 1.092171 2.154604 36 H 8.153323 5.766534 5.886880 4.952379 5.664533 37 H 8.588739 6.547047 6.816567 6.306913 7.048966 38 H 10.049020 8.333769 8.556345 8.272499 8.869306 39 H 8.580937 7.288474 6.952824 7.078237 7.223031 40 H 6.822589 5.152500 4.643016 4.617552 4.797705 41 H 3.979916 3.821845 2.729825 3.865830 3.819173 42 H 5.536001 6.119007 5.429691 6.169036 6.063388 43 H 5.047582 5.061101 4.689136 5.087623 5.353317 44 H 2.737442 1.090178 2.183710 2.824594 4.234395 45 H 3.301975 1.089540 2.177439 2.730614 4.176338 46 H 6.050600 4.215428 2.777056 2.167137 1.091028 47 H 6.849800 4.714550 3.512396 2.173208 1.092111 48 H 5.885027 4.246416 2.832499 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718352 3.028919 2.501466 3.717648 1.398531 22 C 5.973395 4.403680 3.772249 2.452564 2.418837 23 C 6.320791 5.198295 4.267479 1.434696 2.793822 24 C 5.540146 4.932869 3.762616 2.453798 2.418188 25 C 4.158404 3.753231 2.486498 3.719713 1.397671 26 C 3.869848 6.254720 5.768851 10.311360 6.779071 27 C 4.880527 7.249791 6.575017 10.562569 7.396984 28 C 6.130257 8.536181 7.923462 11.900623 8.774646 29 C 6.575743 8.987580 8.560701 12.938521 9.562227 30 C 5.867744 8.211920 7.964559 12.743790 9.100186 31 C 4.528026 6.853847 6.612101 11.496455 7.769602 32 H 6.742730 7.914480 7.011038 8.797917 7.081304 33 H 5.746401 7.658127 7.228177 11.255176 8.074415 34 H 2.474106 4.225377 3.211210 7.113446 3.810169 35 H 2.119766 4.262940 4.330781 9.802258 5.703116 36 H 3.490692 1.079139 2.203808 6.596906 2.931261 37 H 4.821511 2.743972 2.723855 4.582882 2.157279 38 H 6.860838 5.069336 4.645773 2.670527 3.401931 39 H 6.182212 5.870262 4.631731 2.672864 3.401049 40 H 3.778539 4.019626 2.684245 4.593210 2.146479 41 H 4.904317 7.156599 6.307577 9.811058 6.943502 42 H 7.639395 10.053126 9.636628 13.957809 10.632564 43 H 6.506238 8.763141 8.656881 13.628112 9.867353 44 H 3.400110 5.170519 5.022267 9.879264 6.135983 45 H 2.558895 3.944008 3.543075 8.124822 4.482522 46 H 2.770013 4.799526 4.202655 8.595203 5.103906 47 H 2.686098 4.466763 4.388925 9.434133 5.580501 48 H 3.436651 5.700033 5.408258 10.257293 6.537463 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042201 9.084498 9.045266 7.945145 6.735443 27 C 8.719937 9.630800 9.394158 8.181352 7.095164 28 C 10.100126 11.012923 10.754765 9.521481 8.457541 29 C 10.849760 11.861605 11.730224 10.552586 9.408141 30 C 10.321280 11.431536 11.461738 10.378805 9.147411 31 C 8.966272 10.098749 10.187330 9.154910 7.893479 32 H 7.840255 8.276685 8.007303 7.256713 6.763082 33 H 9.082919 10.036265 10.088798 9.190070 8.144338 34 H 5.130292 6.017335 5.859928 4.746405 3.564658 35 H 6.797620 8.066597 8.396714 7.543974 6.170918 36 H 2.929303 4.245969 5.259990 5.268302 4.272718 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285355 9.081952 8.713647 7.448255 6.462959 42 H 11.926877 12.928193 12.768823 11.570963 10.447649 43 H 11.040687 12.203096 12.317352 11.281458 10.017606 44 H 7.090757 8.244607 8.557811 7.786994 6.556615 45 H 5.413425 6.511698 6.812617 6.099596 4.913798 46 H 6.457858 7.445137 7.323708 6.167841 4.937704 47 H 6.776728 7.932045 8.084741 7.119888 5.808050 48 H 7.837843 8.941710 8.944297 7.835659 6.553140 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.661001 5.655571 6.493332 7.263118 7.268280 33 H 3.139849 3.619011 4.026025 4.049318 3.616198 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758642 4.033987 4.985823 5.040577 4.088544 36 H 7.308537 8.324967 9.605882 10.026611 9.206697 37 H 8.337302 9.155010 10.520318 11.155523 10.503049 38 H 10.059583 10.651289 12.034963 12.853459 12.377005 39 H 8.172523 8.225608 9.514278 10.638447 10.605559 40 H 5.921312 6.165136 7.505896 8.506502 8.338086 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726110 3.969139 4.899063 4.952522 4.021206 45 H 3.460109 4.490124 5.708641 6.124915 5.416829 46 H 3.319194 3.651092 4.734068 5.440763 5.224084 47 H 4.011038 4.727883 5.640797 5.965558 5.414585 48 H 2.674016 3.196309 3.933211 4.245555 3.861639 31 32 33 34 35 31 C 0.000000 32 H 6.516424 0.000000 33 H 3.128586 4.158445 0.000000 34 H 4.437025 4.934814 4.911464 0.000000 35 H 2.822067 7.124880 4.814868 3.506072 0.000000 36 H 7.851690 8.718825 8.589453 5.264573 5.207351 37 H 9.126930 8.298017 9.263278 5.657347 6.806059 38 H 11.029192 9.025701 10.875282 7.038959 8.934044 39 H 9.456463 7.310510 9.459325 5.028698 8.083659 40 H 7.142012 6.411247 7.557598 2.781526 5.630642 41 H 3.363022 5.301017 4.159784 3.175948 4.518455 42 H 3.383933 8.049248 4.813662 6.931872 6.047480 43 H 2.131760 8.058641 4.140135 6.556103 4.556145 44 H 2.785528 5.155753 2.705636 3.635895 2.578569 45 H 4.092602 4.583709 3.796962 2.550773 3.021578 46 H 4.245157 7.382231 6.227220 2.679931 3.059485 47 H 4.435594 8.574516 6.848997 3.916100 2.519366 48 H 3.077747 7.890659 5.746810 3.777914 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318207 0.000000 38 H 4.710396 2.458442 0.000000 39 H 6.280030 4.949500 4.293819 0.000000 40 H 4.740675 4.289742 4.949693 2.472886 0.000000 41 H 8.232529 8.831842 10.124650 7.389817 5.487332 42 H 11.088056 12.237941 13.925121 11.616239 9.525921 43 H 9.708418 11.138180 13.116481 11.561478 9.251065 44 H 6.066383 7.098777 9.049584 8.302089 6.116742 45 H 4.852548 5.510591 7.327825 6.672111 4.604474 46 H 5.807929 6.890402 8.470686 6.393442 4.055719 47 H 5.354461 6.961444 8.862527 7.537825 5.147934 48 H 6.693410 8.112304 9.930225 8.103222 5.716294 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458655 5.951091 4.496235 0.000000 45 H 4.572990 7.182438 6.060071 1.771719 0.000000 46 H 3.492021 6.395887 6.057927 4.764051 4.401449 47 H 4.896170 6.880265 5.993624 4.925809 4.822359 48 H 3.557675 5.141862 4.557514 4.424710 4.739387 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308877 0.0724182 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5222283153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000048 0.000023 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3122 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1838. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000051 -0.000000559 -0.000000572 2 9 0.000000133 -0.000000116 -0.000000090 3 9 0.000000680 0.000000855 0.000000423 4 8 0.000000097 0.000000320 0.000000042 5 7 -0.000000214 0.000000175 0.000000274 6 7 -0.000000473 0.000000232 0.000000615 7 7 -0.000000672 0.000000429 0.000000793 8 7 0.000000130 -0.000000268 -0.000000117 9 7 -0.000000357 -0.000000198 0.000000121 10 6 -0.000000350 0.000000319 0.000000660 11 6 -0.000000229 0.000000489 0.000000485 12 6 -0.000000373 -0.000000064 0.000000103 13 6 0.000000277 -0.000000055 -0.000000127 14 6 0.000000129 -0.000000264 -0.000000283 15 6 0.000000577 0.000000027 -0.000000383 16 6 -0.000000170 -0.000000230 -0.000000449 17 6 -0.000000217 -0.000000627 -0.000000488 18 6 -0.000000126 -0.000000407 -0.000000351 19 6 -0.000000361 -0.000000149 0.000000000 20 6 -0.000000151 -0.000000367 -0.000000214 21 6 -0.000000392 -0.000000475 -0.000000337 22 6 -0.000000380 -0.000000512 -0.000000182 23 6 -0.000000335 -0.000000247 -0.000000098 24 6 -0.000000057 -0.000000103 0.000000025 25 6 -0.000000132 -0.000000103 -0.000000064 26 6 0.000000154 0.000000293 0.000000084 27 6 0.000000400 0.000000509 0.000000189 28 6 0.000000621 0.000000571 0.000000222 29 6 0.000000502 0.000000548 0.000000239 30 6 0.000000369 0.000000288 0.000000045 31 6 0.000000213 0.000000104 0.000000047 32 1 -0.000000574 0.000000467 0.000000892 33 1 -0.000000290 0.000000196 0.000000559 34 1 0.000000086 0.000000014 0.000000159 35 1 0.000000154 -0.000000213 -0.000000382 36 1 -0.000000307 -0.000000799 -0.000000609 37 1 -0.000000529 -0.000000688 -0.000000396 38 1 -0.000000593 -0.000000622 -0.000000240 39 1 0.000000012 0.000000111 0.000000095 40 1 0.000000110 0.000000029 -0.000000104 41 1 0.000000441 0.000000527 0.000000248 42 1 0.000000640 0.000000644 0.000000231 43 1 0.000000357 0.000000211 -0.000000013 44 1 -0.000000287 -0.000000101 0.000000071 45 1 -0.000000297 -0.000000152 0.000000115 46 1 0.000000556 0.000000062 -0.000000317 47 1 0.000000559 -0.000000196 -0.000000590 48 1 0.000000620 0.000000098 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000892 RMS 0.000000372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000051 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= -1.91D-10 DEPred=-1.67D-10 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00280 0.00316 0.00386 0.00644 0.00793 Eigenvalues --- 0.01024 0.01206 0.01462 0.01644 0.01694 Eigenvalues --- 0.01828 0.01954 0.02018 0.02122 0.02127 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02235 Eigenvalues --- 0.02240 0.02249 0.02258 0.02264 0.02278 Eigenvalues --- 0.02295 0.02304 0.02312 0.02328 0.02508 Eigenvalues --- 0.02596 0.02834 0.03307 0.03593 0.04357 Eigenvalues --- 0.04828 0.05132 0.05404 0.05488 0.05607 Eigenvalues --- 0.05745 0.06036 0.06144 0.06538 0.07086 Eigenvalues --- 0.07364 0.08259 0.09141 0.09573 0.12797 Eigenvalues --- 0.15637 0.15852 0.15921 0.15994 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16028 Eigenvalues --- 0.16035 0.16098 0.16911 0.17334 0.17690 Eigenvalues --- 0.19345 0.19933 0.21528 0.22041 0.22314 Eigenvalues --- 0.22661 0.23047 0.23400 0.23632 0.23902 Eigenvalues --- 0.24151 0.24670 0.24980 0.25001 0.25104 Eigenvalues --- 0.25335 0.25681 0.25897 0.26188 0.26996 Eigenvalues --- 0.28595 0.29015 0.29572 0.30633 0.31107 Eigenvalues --- 0.32914 0.34378 0.34479 0.34602 0.34726 Eigenvalues --- 0.34769 0.35028 0.35107 0.35373 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35633 0.35669 Eigenvalues --- 0.35881 0.35986 0.36104 0.36698 0.38125 Eigenvalues --- 0.39782 0.40361 0.40819 0.42707 0.42853 Eigenvalues --- 0.43421 0.44420 0.45898 0.46107 0.47017 Eigenvalues --- 0.47225 0.47302 0.47761 0.48052 0.48329 Eigenvalues --- 0.48451 0.49090 0.50445 0.52295 0.52531 Eigenvalues --- 0.53207 0.53982 0.55696 0.59828 0.63449 Eigenvalues --- 0.66635 1.20322 1.31350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.73610107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.80395998D-03 Quartic linear search produced a step of 0.13378. Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 -0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 -0.00000 0.00000 0.00000 2.55498 R8 2.54274 0.00000 0.00000 -0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 -0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 -0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 -0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 -0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 -0.00000 0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 0.00000 0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 0.00000 -0.00000 1.78969 A7 1.78750 0.00000 -0.00000 0.00000 0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 -0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 -0.00000 0.00000 -0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14562 -0.00000 -0.00000 0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 -0.00000 0.00000 2.20805 A15 1.96770 0.00000 -0.00000 0.00000 0.00000 1.96770 A16 1.90275 -0.00000 -0.00000 -0.00000 -0.00000 1.90275 A17 1.85277 -0.00000 0.00000 0.00000 0.00000 1.85277 A18 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 0.00000 -0.00000 0.00000 0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A26 1.92729 -0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 -0.00000 -0.00000 0.00000 -0.00000 1.94565 A28 1.93363 0.00000 -0.00000 0.00000 -0.00000 1.93363 A29 1.88258 -0.00000 -0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 -0.00000 0.00000 -0.00000 0.00000 1.90861 A31 1.90286 0.00000 -0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 -0.00000 0.00000 1.92118 A34 1.92844 0.00000 -0.00000 0.00000 0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 0.00000 -0.00000 1.93297 A36 1.89728 -0.00000 -0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 0.00000 0.00000 -0.00000 -0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 -0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 -0.00000 0.00000 0.00000 1.92843 A43 2.11136 0.00000 0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 -0.00000 -0.00000 0.00000 0.00000 2.24314 A45 1.99026 0.00000 0.00000 -0.00000 -0.00000 1.99026 A46 2.08586 0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 -0.00000 -0.00000 0.00000 0.00000 2.20697 A48 2.11367 -0.00000 0.00000 0.00000 0.00000 2.11367 A49 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A50 2.07584 0.00000 0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 -0.00000 -0.00000 0.00000 0.00000 2.10808 A52 2.09684 -0.00000 -0.00000 0.00000 0.00000 2.09684 A53 2.07811 0.00000 0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 -0.00000 -0.00000 0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A56 2.09137 -0.00000 0.00000 0.00000 0.00000 2.09137 A57 2.09373 -0.00000 -0.00000 0.00000 0.00000 2.09373 A58 2.09652 0.00000 -0.00000 0.00000 0.00000 2.09652 A59 2.09294 0.00000 0.00000 -0.00000 -0.00000 2.09294 A60 2.09176 -0.00000 -0.00000 0.00000 0.00000 2.09176 A61 2.09133 -0.00000 0.00000 -0.00000 0.00000 2.09133 A62 2.10009 0.00000 0.00000 -0.00000 -0.00000 2.10009 A63 2.10695 -0.00000 -0.00000 0.00000 0.00000 2.10695 A64 2.08219 -0.00000 -0.00000 0.00000 -0.00000 2.08219 A65 2.09403 0.00000 0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 0.00000 -0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 -0.00000 0.00000 0.00000 0.00000 2.13567 A68 2.04279 0.00000 -0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A71 2.10213 -0.00000 -0.00000 0.00000 0.00000 2.10213 A72 2.07026 0.00000 0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 0.00000 0.00000 -0.00000 -0.00000 2.07425 A74 2.13868 -0.00000 -0.00000 0.00000 0.00000 2.13868 A75 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06294 A76 2.09652 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-3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 -0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 0.00000 0.00000 3.14105 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 0.000022 0.000004 NO Predicted change in Energy=-6.643287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972959 7.928178 6.664828 2 9 0 -2.016157 10.804528 2.820278 3 9 0 2.344719 9.414220 -0.075984 4 8 0 1.087817 8.427460 4.442847 5 7 0 1.127879 11.183906 5.098875 6 7 0 2.113243 10.903731 5.981237 7 7 0 2.743740 12.571440 4.596191 8 7 0 -0.486058 7.382810 6.488528 9 7 0 3.760055 4.253362 12.002158 10 6 0 3.054950 11.758988 5.639457 11 6 0 1.526737 12.177217 4.283534 12 6 0 -0.105705 10.428690 5.104399 13 6 0 -0.056829 9.192874 4.166630 14 6 0 -1.345894 8.330530 4.365784 15 6 0 -1.351037 7.105481 3.440792 16 6 0 -1.469459 7.876120 5.796970 17 6 0 -2.189808 7.236936 8.030564 18 6 0 -0.870089 7.019970 7.764923 19 6 0 2.981413 4.724941 11.288184 20 6 0 0.124256 6.439273 8.684711 21 6 0 -0.111605 6.383501 10.062082 22 6 0 0.818864 5.820905 10.917627 23 6 0 2.013448 5.308013 10.404202 24 6 0 2.264024 5.367388 9.031253 25 6 0 1.324910 5.929166 8.183010 26 6 0 0.055928 9.654896 2.717219 27 6 0 1.166435 9.314371 1.949498 28 6 0 1.262905 9.758375 0.642230 29 6 0 0.289378 10.541638 0.048764 30 6 0 -0.823597 10.889384 0.803625 31 6 0 -0.916903 10.443668 2.108423 32 1 0 3.998591 11.804248 6.164315 33 1 0 0.904338 12.576054 3.495498 34 1 0 0.953500 8.014715 5.316066 35 1 0 -2.208353 8.957944 4.130507 36 1 0 -2.739674 7.013024 8.931702 37 1 0 -1.023544 6.799220 10.475478 38 1 0 0.630508 5.783475 11.984222 39 1 0 3.191769 4.971270 8.635021 40 1 0 1.514497 5.971136 7.117724 41 1 0 1.950155 8.707140 2.381128 42 1 0 0.405456 10.868384 -0.977348 43 1 0 -1.620073 11.500003 0.395499 44 1 0 -0.926485 11.086846 4.818671 45 1 0 -0.258424 10.105046 6.133490 46 1 0 -0.459460 6.501168 3.614683 47 1 0 -2.233448 6.489536 3.626987 48 1 0 -1.363312 7.411838 2.393481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895858 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655790 4.232946 4.793050 0.000000 5 N 5.465240 3.901397 5.602825 2.833721 0.000000 6 N 5.932172 5.201293 6.241967 3.090317 1.352037 7 N 7.649823 5.378891 5.653005 4.465217 2.188366 8 N 2.552095 5.244561 7.431873 2.784454 4.357094 9 N 9.344777 12.672385 13.210570 9.039200 10.129962 10 C 7.215413 5.880042 6.218411 4.049762 2.082438 11 C 6.631150 4.071546 5.225767 3.778718 1.345561 12 C 4.112013 3.001381 5.819802 2.422203 1.446413 13 C 4.042804 2.872117 4.880184 1.404411 2.497363 14 C 2.845142 2.993076 5.875740 2.436859 3.846912 15 C 3.701604 3.809248 5.599697 2.949534 5.052506 16 C 1.736779 4.211312 7.169749 2.945723 4.263209 17 C 1.719411 6.317036 9.540368 5.003187 5.931309 18 C 2.541085 6.331340 8.806091 4.104949 5.332735 19 C 8.190891 11.560386 12.310119 8.009556 9.135719 20 C 3.986165 7.617638 9.514754 4.782755 6.031337 21 C 4.702628 8.695776 10.862742 6.098539 7.015244 22 C 6.074934 9.921739 11.666175 6.984930 7.919290 23 C 6.761098 10.196338 11.260771 6.791575 7.965981 24 C 6.291550 9.298314 9.966199 5.639235 7.112405 25 C 4.977209 7.980651 9.022006 4.504055 6.096147 26 C 5.266814 2.371879 3.619181 2.355670 3.026423 27 C 6.425765 3.620458 2.345400 2.647562 3.662680 28 C 7.587085 4.073153 1.343353 4.030717 4.681031 29 C 7.825939 3.614677 2.347564 4.941176 5.159381 30 C 6.909573 2.344417 3.603893 4.791504 4.726962 31 C 5.596059 1.358424 4.058273 3.678794 3.697551 32 H 7.992305 6.954079 6.883956 4.778991 3.124255 33 H 6.832338 3.481884 4.982707 4.259338 2.135149 34 H 4.152557 4.778167 5.741804 0.975147 3.181407 35 H 2.840391 2.272336 6.215563 3.353163 4.125904 36 H 2.455738 7.228312 10.618626 6.066312 6.858921 37 H 4.426717 8.696543 11.380544 6.595578 7.263743 38 H 6.773529 10.779318 12.710995 8.004507 8.764705 39 H 7.115395 9.744775 9.815238 5.826336 7.440485 40 H 4.916543 7.368530 8.018324 3.656576 5.603410 41 H 6.572209 4.508162 2.587091 2.252229 3.767845 42 H 8.857841 4.504469 2.586076 5.983497 6.127147 43 H 7.341166 2.553452 4.504704 5.757969 5.456455 44 H 4.192080 2.293614 6.120138 3.357229 2.075655 45 H 3.519911 3.815269 6.768395 2.735861 2.038678 46 H 4.202073 4.644705 5.474515 2.605863 5.162413 47 H 3.441663 4.395128 6.574602 3.930900 5.958363 48 H 4.593689 3.481194 4.884392 3.352525 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405746 6.398001 0.000000 9 N 9.120904 11.183544 7.630402 0.000000 10 C 1.317228 1.358431 5.693030 9.864865 0.000000 11 C 2.201806 1.316914 5.647980 11.285050 2.085397 12 C 2.432743 3.601248 3.367176 10.032840 3.470694 13 C 3.305910 4.409355 2.975195 10.018129 4.293871 14 C 4.603985 5.896059 2.478616 10.050285 5.722237 15 C 5.734266 6.926677 3.180219 10.370865 6.775100 16 C 4.694266 6.421755 1.299494 8.886875 5.964206 17 C 6.013433 8.036899 2.302590 7.750881 7.326243 18 C 5.212045 7.342986 1.381418 6.859047 6.510133 19 C 8.191145 10.315367 6.490325 1.156906 9.021715 20 C 5.585358 7.821839 2.466975 5.385415 6.794255 21 C 6.483497 8.736106 3.729493 4.826090 7.647388 22 C 7.202672 9.446450 4.874350 3.504855 8.253484 23 C 7.133347 9.328649 5.087712 2.591600 8.087187 24 C 6.322691 8.473385 4.253272 3.507912 7.278900 25 C 5.496870 7.681026 2.874710 4.829508 6.591626 26 C 4.055360 4.388746 4.436090 11.362536 4.686236 27 C 4.435925 4.483455 5.202351 11.549748 4.812322 28 C 5.526293 5.073461 6.548388 12.868135 5.673285 29 C 6.217059 5.551853 7.214573 13.945309 6.355012 30 C 5.952554 5.471632 6.687909 13.800500 6.259761 31 C 4.938838 4.910876 5.360951 12.572980 5.474841 32 H 2.097375 2.149941 6.306053 9.547418 1.080732 33 H 3.230636 2.143582 6.153147 12.238692 3.144724 34 H 3.183374 4.948426 1.961198 8.168743 4.305839 35 H 5.087974 6.147962 3.317772 10.941567 6.150214 36 H 6.884305 8.930872 3.344343 7.699995 8.181731 37 H 6.847236 9.059634 4.065125 5.629829 8.038688 38 H 8.028161 10.253059 5.831573 3.483623 9.046586 39 H 6.587859 8.618321 4.893809 3.489406 7.420595 40 H 5.097116 7.171693 2.528029 5.643668 6.169076 41 H 4.220473 4.524278 4.955776 10.755282 4.599028 42 H 7.165172 6.279514 8.287540 14.949228 7.182973 43 H 6.744898 6.151150 7.440583 14.702861 7.030079 44 H 3.259606 3.965358 4.086843 10.966433 4.120350 45 H 2.507167 4.178442 2.754713 9.210410 3.736046 46 H 5.621560 6.933400 3.006158 9.654361 6.640441 47 H 6.627317 7.918416 3.469831 10.538788 7.732032 48 H 6.095223 6.952791 4.188057 11.338057 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380480 1.552109 0.000000 14 C 4.801643 2.546743 1.563646 0.000000 15 C 5.891884 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975751 2.527326 1.506669 2.481831 17 C 7.229060 4.805541 4.827554 3.916472 4.667636 18 C 6.667986 4.391133 4.281427 3.673976 4.351635 19 C 10.330422 8.961152 8.939232 8.924432 9.274624 20 C 7.366228 5.365349 5.294164 4.938758 5.488079 21 C 8.345234 6.398610 6.530845 6.145096 6.774874 22 C 9.214932 7.475302 7.596906 7.342414 7.890607 23 C 9.213329 7.668120 7.634494 7.542101 7.939756 24 C 8.334158 6.830269 6.609483 6.601388 6.880617 25 C 7.367822 5.636509 5.356520 5.241275 5.570731 26 C 3.313415 2.514659 1.525440 2.537088 3.000438 27 C 3.711257 3.579588 2.535115 3.621903 3.666172 28 C 4.379440 4.715227 3.805638 4.765441 4.658593 29 C 4.705257 5.072306 4.346935 5.118572 5.099411 30 C 4.392306 4.384549 3.843941 4.416957 4.642280 31 C 3.702387 3.103890 2.557425 3.121708 3.620383 32 H 3.128339 4.456548 5.220771 6.623062 7.623287 33 H 1.080486 2.867040 3.580526 4.883177 5.917506 34 H 4.326794 2.644616 1.931328 2.507985 3.107129 35 H 4.933358 2.744574 2.164613 1.092171 2.154604 36 H 8.153320 5.766526 5.886877 4.952379 5.664535 37 H 8.588769 6.547059 6.816574 6.306915 7.048961 38 H 10.049068 8.333787 8.556354 8.272500 8.869297 39 H 8.580993 7.288488 6.952831 7.078234 7.223016 40 H 6.822626 5.152507 4.643018 4.617548 4.797692 41 H 3.979932 3.821845 2.729824 3.865830 3.819172 42 H 5.535990 6.119008 5.429691 6.169035 6.063387 43 H 5.047558 5.061102 4.689136 5.087621 5.353318 44 H 2.737440 1.090178 2.183709 2.824586 4.234390 45 H 3.301974 1.089541 2.177439 2.730620 4.176340 46 H 6.050609 4.215427 2.777056 2.167137 1.091028 47 H 6.849800 4.714549 3.512396 2.173208 1.092111 48 H 5.885025 4.246416 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718353 3.028918 2.501466 3.717648 1.398531 22 C 5.973396 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198295 4.267479 1.434696 2.793822 24 C 5.540145 4.932870 3.762616 2.453798 2.418188 25 C 4.158403 3.753232 2.486498 3.719712 1.397670 26 C 3.869847 6.254717 5.768852 10.311370 6.779075 27 C 4.880527 7.249791 6.575019 10.562579 7.396988 28 C 6.130257 8.536179 7.923464 11.900633 8.774649 29 C 6.575741 8.987577 8.560702 12.938530 9.562230 30 C 5.867742 8.211916 7.964559 12.743800 9.100189 31 C 4.528024 6.853843 6.612101 11.496465 7.769605 32 H 6.742751 7.914512 7.011084 8.798026 7.081371 33 H 5.746396 7.658116 7.228184 11.255228 8.074438 34 H 2.474107 4.225378 3.211213 7.113454 3.810175 35 H 2.119766 4.262939 4.330782 9.802261 5.703117 36 H 3.490691 1.079139 2.203808 6.596906 2.931261 37 H 4.821513 2.743970 2.723856 4.582881 2.157279 38 H 6.860839 5.069334 4.645773 2.670527 3.401931 39 H 6.182211 5.870263 4.631731 2.672864 3.401049 40 H 3.778537 4.019627 2.684245 4.593210 2.146479 41 H 4.904318 7.156600 6.307580 9.811067 6.943507 42 H 7.639394 10.053123 9.636628 13.957819 10.632567 43 H 6.506236 8.763136 8.656880 13.628122 9.867356 44 H 3.400096 5.170498 5.022257 9.879276 6.135981 45 H 2.558898 3.944006 3.543078 8.124835 4.482529 46 H 2.770012 4.799527 4.202649 8.595185 5.103895 47 H 2.686098 4.466766 4.388920 9.434113 5.580490 48 H 3.436650 5.700034 5.408254 10.257279 6.537455 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042207 9.084506 9.045274 7.945151 6.735447 27 C 8.719943 9.630808 9.394166 8.181359 7.095168 28 C 10.100132 11.012930 10.754773 9.521487 8.457545 29 C 10.849766 11.861613 11.730232 10.552592 9.408145 30 C 10.321286 11.431544 11.461745 10.378810 9.147414 31 C 8.966278 10.098757 10.187338 9.154915 7.893482 32 H 7.840331 8.276776 8.007402 7.256805 6.763157 33 H 9.082944 10.036301 10.088842 9.190113 8.144371 34 H 5.130299 6.017343 5.859936 4.746412 3.564664 35 H 6.797623 8.066601 8.396716 7.543974 6.170918 36 H 2.929301 4.245967 5.259990 5.268303 4.272720 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285361 9.081960 8.713655 7.448263 6.462965 42 H 11.926883 12.928201 12.768831 11.570969 10.447652 43 H 11.040692 12.203104 12.317359 11.281463 10.017608 44 H 7.090758 8.244613 8.557820 7.787001 6.556617 45 H 5.413436 6.511711 6.812629 6.099604 4.913803 46 H 6.457848 7.445124 7.323692 6.167824 4.937689 47 H 6.776717 7.932030 8.084724 7.119870 5.808035 48 H 7.837836 8.941702 8.944285 7.835646 6.553129 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660987 5.655553 6.493304 7.263085 7.268251 33 H 3.139854 3.619031 4.026042 4.049321 3.616185 34 H 3.201536 3.615001 4.998083 5.879700 5.637723 35 H 2.758639 4.033985 4.985820 5.040573 4.088540 36 H 7.308535 8.324967 9.605881 10.026608 9.206691 37 H 8.337309 9.155017 10.520324 11.155529 10.503055 38 H 10.059592 10.651298 12.034972 12.853468 12.377015 39 H 8.172529 8.225614 9.514284 10.638453 10.605565 40 H 5.921313 6.165138 7.505898 8.506503 8.338087 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726117 3.969147 4.899073 4.952533 4.021215 45 H 3.460110 4.490121 5.708640 6.124916 5.416833 46 H 3.319196 3.651094 4.734070 5.440766 5.224086 47 H 4.011038 4.727882 5.640795 5.965557 5.414584 48 H 2.674016 3.196306 3.933209 4.245555 3.861640 31 32 33 34 35 31 C 0.000000 32 H 6.516403 0.000000 33 H 3.128572 4.158445 0.000000 34 H 4.437025 4.934841 4.911486 0.000000 35 H 2.822063 7.124883 4.814852 3.506072 0.000000 36 H 7.851685 8.718857 8.589438 5.264574 5.207350 37 H 9.126937 8.298088 9.263296 5.657354 6.806065 38 H 11.029202 9.025797 10.875319 7.038967 8.934049 39 H 9.456469 7.310604 9.459375 5.028705 8.083658 40 H 7.142012 6.411311 7.557629 2.781529 5.630639 41 H 3.363022 5.301006 4.159813 3.175947 4.518453 42 H 3.383933 8.049211 4.813665 6.931871 6.047476 43 H 2.131760 8.058609 4.140112 6.556103 4.556141 44 H 2.785536 5.155753 2.705631 3.635895 2.578561 45 H 4.092606 4.583712 3.796959 2.550769 3.021590 46 H 4.245159 7.382241 6.227229 2.679923 3.059485 47 H 4.435593 8.574526 6.848992 3.916094 2.519366 48 H 3.077748 7.890656 5.746808 3.777907 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318202 0.000000 38 H 4.710393 2.458442 0.000000 39 H 6.280032 4.949500 4.293819 0.000000 40 H 4.740677 4.289743 4.949693 2.472886 0.000000 41 H 8.232530 8.831849 10.124658 7.389825 5.487336 42 H 11.088053 12.237947 13.925130 11.616244 9.525922 43 H 9.708411 11.138186 13.116490 11.561483 9.251065 44 H 6.066359 7.098776 9.049591 8.302097 6.116741 45 H 4.852545 5.510603 7.327840 6.672117 4.604474 46 H 5.807931 6.890395 8.470673 6.393423 4.055704 47 H 5.354466 6.961437 8.862513 7.537806 5.147919 48 H 6.693412 8.112300 9.930217 8.103206 5.716281 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458662 5.951102 4.496244 0.000000 45 H 4.572985 7.182440 6.060077 1.771719 0.000000 46 H 3.492022 6.395889 6.057929 4.764046 4.401448 47 H 4.896169 6.880264 5.993624 4.925802 4.822364 48 H 3.557672 5.141862 4.557516 4.424709 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308879 0.0724179 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5213358289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000026 0.000005 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1366 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1112 589. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000059 -0.000000645 -0.000000583 2 9 0.000000082 -0.000000089 -0.000000075 3 9 0.000000670 0.000000854 0.000000423 4 8 0.000000056 0.000000187 0.000000205 5 7 -0.000000237 0.000000036 0.000000588 6 7 -0.000000565 0.000000181 0.000000238 7 7 -0.000000364 0.000000503 0.000000698 8 7 0.000000025 -0.000000263 -0.000000174 9 7 -0.000000392 -0.000000089 0.000000072 10 6 -0.000000648 0.000000339 0.000000919 11 6 -0.000000287 0.000000228 0.000000502 12 6 -0.000000211 0.000000054 0.000000219 13 6 0.000000264 0.000000122 -0.000000068 14 6 0.000000133 -0.000000124 -0.000000262 15 6 0.000000623 -0.000000060 -0.000000428 16 6 0.000000112 -0.000000256 -0.000000316 17 6 -0.000000237 -0.000000728 -0.000000440 18 6 -0.000000105 -0.000000292 -0.000000458 19 6 -0.000000178 -0.000000334 0.000000177 20 6 -0.000000202 -0.000000398 -0.000000176 21 6 -0.000000415 -0.000000495 -0.000000332 22 6 -0.000000490 -0.000000439 -0.000000140 23 6 -0.000000344 -0.000000178 -0.000000112 24 6 -0.000000019 -0.000000082 -0.000000093 25 6 -0.000000174 -0.000000110 -0.000000130 26 6 0.000000196 0.000000245 0.000000047 27 6 0.000000360 0.000000499 0.000000200 28 6 0.000000637 0.000000574 0.000000197 29 6 0.000000512 0.000000543 0.000000243 30 6 0.000000360 0.000000306 0.000000025 31 6 0.000000288 0.000000111 0.000000064 32 1 -0.000000576 0.000000455 0.000000880 33 1 -0.000000324 0.000000272 0.000000417 34 1 0.000000068 0.000000136 0.000000025 35 1 0.000000158 -0.000000220 -0.000000375 36 1 -0.000000301 -0.000000803 -0.000000603 37 1 -0.000000507 -0.000000678 -0.000000408 38 1 -0.000000566 -0.000000599 -0.000000221 39 1 0.000000032 0.000000091 0.000000098 40 1 0.000000093 0.000000008 -0.000000078 41 1 0.000000434 0.000000535 0.000000239 42 1 0.000000647 0.000000658 0.000000225 43 1 0.000000354 0.000000227 -0.000000013 44 1 -0.000000267 -0.000000079 0.000000025 45 1 -0.000000308 -0.000000169 0.000000017 46 1 0.000000529 0.000000075 -0.000000330 47 1 0.000000529 -0.000000197 -0.000000579 48 1 0.000000616 0.000000088 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000919 RMS 0.000000372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000066 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= -5.09D-11 DEPred=-6.64D-12 R= 7.67D+00 Trust test= 7.67D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00280 0.00316 0.00386 0.00644 0.00793 Eigenvalues --- 0.01024 0.01206 0.01462 0.01644 0.01694 Eigenvalues --- 0.01828 0.01954 0.02018 0.02122 0.02127 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02235 Eigenvalues --- 0.02240 0.02249 0.02258 0.02264 0.02278 Eigenvalues --- 0.02295 0.02304 0.02312 0.02328 0.02508 Eigenvalues --- 0.02596 0.02834 0.03307 0.03593 0.04357 Eigenvalues --- 0.04828 0.05132 0.05404 0.05488 0.05607 Eigenvalues --- 0.05745 0.06036 0.06144 0.06538 0.07086 Eigenvalues --- 0.07364 0.08259 0.09141 0.09573 0.12797 Eigenvalues --- 0.15637 0.15852 0.15921 0.15994 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16028 Eigenvalues --- 0.16035 0.16098 0.16911 0.17334 0.17690 Eigenvalues --- 0.19345 0.19933 0.21528 0.22041 0.22314 Eigenvalues --- 0.22661 0.23047 0.23400 0.23632 0.23902 Eigenvalues --- 0.24151 0.24670 0.24980 0.25001 0.25104 Eigenvalues --- 0.25335 0.25681 0.25897 0.26188 0.26996 Eigenvalues --- 0.28595 0.29015 0.29572 0.30633 0.31107 Eigenvalues --- 0.32914 0.34378 0.34479 0.34602 0.34726 Eigenvalues --- 0.34769 0.35028 0.35107 0.35373 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35633 0.35669 Eigenvalues --- 0.35881 0.35986 0.36104 0.36698 0.38125 Eigenvalues --- 0.39782 0.40361 0.40819 0.42707 0.42853 Eigenvalues --- 0.43421 0.44420 0.45898 0.46107 0.47017 Eigenvalues --- 0.47225 0.47302 0.47761 0.48052 0.48329 Eigenvalues --- 0.48451 0.49090 0.50445 0.52295 0.52531 Eigenvalues --- 0.53207 0.53982 0.55696 0.59828 0.63449 Eigenvalues --- 0.66635 1.20322 1.31350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-6.77605457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.80395999D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -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 0.000162 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.963729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972974 7.928135 6.664808 2 9 0 -2.016160 10.804536 2.820284 3 9 0 2.344709 9.414233 -0.075991 4 8 0 1.087805 8.427449 4.442837 5 7 0 1.127887 11.183876 5.098894 6 7 0 2.113229 10.903686 5.981275 7 7 0 2.743780 12.571382 4.596238 8 7 0 -0.486063 7.382806 6.488517 9 7 0 3.760088 4.253448 12.002167 10 6 0 3.054956 11.758929 5.639513 11 6 0 1.526777 12.177177 4.283557 12 6 0 -0.105709 10.428680 5.104398 13 6 0 -0.056838 9.192868 4.166623 14 6 0 -1.345906 8.330527 4.365774 15 6 0 -1.351055 7.105485 3.440772 16 6 0 -1.469468 7.876106 5.796958 17 6 0 -2.189819 7.236899 8.030545 18 6 0 -0.870095 7.019956 7.764909 19 6 0 2.981437 4.725007 11.288189 20 6 0 0.124257 6.439277 8.684702 21 6 0 -0.111596 6.383529 10.062074 22 6 0 0.818880 5.820953 10.917625 23 6 0 2.013464 5.308057 10.404201 24 6 0 2.264030 5.367407 9.031250 25 6 0 1.324909 5.929165 8.183002 26 6 0 0.055920 9.654897 2.717216 27 6 0 1.166425 9.314374 1.949491 28 6 0 1.262896 9.758387 0.642226 29 6 0 0.289372 10.541658 0.048767 30 6 0 -0.823601 10.889403 0.803631 31 6 0 -0.916908 10.443678 2.108426 32 1 0 3.998587 11.804174 6.164390 33 1 0 0.904400 12.576021 3.495508 34 1 0 0.953490 8.014707 5.316058 35 1 0 -2.208362 8.957946 4.130504 36 1 0 -2.739684 7.012974 8.931680 37 1 0 -1.023534 6.799255 10.475468 38 1 0 0.630533 5.783543 11.984222 39 1 0 3.191775 4.971286 8.635020 40 1 0 1.514489 5.971117 7.117714 41 1 0 1.950144 8.707137 2.381116 42 1 0 0.405451 10.868412 -0.977342 43 1 0 -1.620074 11.500028 0.395510 44 1 0 -0.926476 11.086849 4.818662 45 1 0 -0.258447 10.105033 6.133486 46 1 0 -0.459480 6.501168 3.614656 47 1 0 -2.233468 6.489542 3.626965 48 1 0 -1.363331 7.411850 2.393464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895870 0.000000 3 F 8.713473 5.416505 0.000000 4 O 4.655792 4.232945 4.793052 0.000000 5 N 5.465254 3.901409 5.602832 2.833710 0.000000 6 N 5.932166 5.201303 6.241996 3.090314 1.352036 7 N 7.649837 5.378921 5.653014 4.465195 2.188366 8 N 2.552095 5.244556 7.431873 2.784448 4.357066 9 N 9.344777 12.672363 13.210561 9.039185 10.129882 10 C 7.215411 5.880062 6.218443 4.049750 2.082438 11 C 6.631174 4.071574 5.225756 3.778694 1.345561 12 C 4.112033 3.001378 5.819801 2.422203 1.446413 13 C 4.042812 2.872116 4.880185 1.404410 2.497362 14 C 2.845141 2.993076 5.875741 2.436859 3.846910 15 C 3.701592 3.809245 5.599697 2.949536 5.052504 16 C 1.736779 4.211313 7.169749 2.945721 4.263202 17 C 1.719412 6.317041 9.540369 5.003187 5.931304 18 C 2.541085 6.331336 8.806090 4.104945 5.332710 19 C 8.190891 11.560366 12.310111 8.009542 9.135645 20 C 3.986165 7.617629 9.514752 4.782747 6.031295 21 C 4.702628 8.695757 10.862733 6.098525 7.015184 22 C 6.074934 9.921717 11.666165 6.984914 7.919221 23 C 6.761097 10.196321 11.260765 6.791562 7.965914 24 C 6.291549 9.298306 9.966200 5.639228 7.112352 25 C 4.977208 7.980647 9.022010 4.504051 6.096108 26 C 5.266820 2.371879 3.619181 2.355671 3.026430 27 C 6.425769 3.620458 2.345400 2.647563 3.662686 28 C 7.587089 4.073153 1.343353 4.030719 4.681040 29 C 7.825945 3.614677 2.347564 4.941177 5.159393 30 C 6.909581 2.344417 3.603893 4.791504 4.726976 31 C 5.596068 1.358424 4.058273 3.678794 3.697564 32 H 7.992294 6.954100 6.884002 4.778982 3.124255 33 H 6.832375 3.481919 4.982669 4.259310 2.135149 34 H 4.152559 4.778164 5.741807 0.975147 3.181385 35 H 2.840394 2.272336 6.215565 3.353163 4.125906 36 H 2.455739 7.228319 10.618627 6.066311 6.858920 37 H 4.426716 8.696518 11.380529 6.595560 7.263681 38 H 6.773529 10.779291 12.710981 8.004488 8.764628 39 H 7.115394 9.744770 9.815244 5.826332 7.440437 40 H 4.916541 7.368536 8.018335 3.656582 5.603388 41 H 6.572211 4.508161 2.587091 2.252231 3.767846 42 H 8.857847 4.504470 2.586076 5.983498 6.127159 43 H 7.341175 2.553453 4.504704 5.757969 5.456470 44 H 4.192122 2.293606 6.120124 3.357228 2.075656 45 H 3.519922 3.815255 6.768399 2.735869 2.038677 46 H 4.202061 4.644702 5.474514 2.605865 5.162408 47 H 3.441644 4.395126 6.574603 3.930902 5.958360 48 H 4.593678 3.481189 4.884394 3.352527 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257682 0.000000 8 N 4.405702 6.397963 0.000000 9 N 9.120798 11.183412 7.630402 0.000000 10 C 1.317228 1.358431 5.692985 9.864726 0.000000 11 C 2.201806 1.316915 5.647952 11.284951 2.085397 12 C 2.432741 3.601248 3.367165 10.032801 3.470693 13 C 3.305911 4.409352 2.975189 10.018111 4.293871 14 C 4.603977 5.896057 2.478617 10.050286 5.722231 15 C 5.734261 6.926673 3.180230 10.370891 6.775097 16 C 4.694245 6.421745 1.299494 8.886875 5.964186 17 C 6.013406 8.036888 2.302590 7.750881 7.326216 18 C 5.211999 7.342948 1.381418 6.859047 6.510083 19 C 8.191044 10.315245 6.490324 1.156906 9.021585 20 C 5.585292 7.821774 2.466975 5.385415 6.794179 21 C 6.483409 8.736021 3.729490 4.826090 7.647289 22 C 7.202574 9.446346 4.874347 3.504856 8.253366 23 C 7.133253 9.328542 5.087711 2.591600 8.087070 24 C 6.322616 8.473296 4.253274 3.507912 7.278804 25 C 5.496810 7.680958 2.874713 4.829508 6.591551 26 C 4.055376 4.388758 4.436086 11.362519 4.686255 27 C 4.435948 4.483461 5.202349 11.549735 4.812345 28 C 5.526320 5.073477 6.548386 12.868123 5.673317 29 C 6.217087 5.551881 7.214571 13.945295 6.355049 30 C 5.952577 5.471666 6.687906 13.800483 6.259795 31 C 4.938856 4.910903 5.360947 12.572961 5.474866 32 H 2.097375 2.149941 6.306001 9.547251 1.080732 33 H 3.230636 2.143583 6.153127 12.238605 3.144724 34 H 3.183349 4.948390 1.961192 8.168728 4.305807 35 H 5.087967 6.147970 3.317771 10.941562 6.150214 36 H 6.884280 8.930865 3.344343 7.699995 8.181706 37 H 6.847146 9.059550 4.065118 5.629830 8.038588 38 H 8.028053 10.252945 5.831569 3.483623 9.046457 39 H 6.587792 8.618232 4.893813 3.489406 7.420504 40 H 5.097080 7.171645 2.528036 5.643668 6.169025 41 H 4.220494 4.524269 4.955774 10.755272 4.599043 42 H 7.165201 6.279545 8.287539 14.949215 7.183013 43 H 6.744920 6.151190 7.440580 14.702842 7.030114 44 H 3.259604 3.965361 4.086846 10.966403 4.120350 45 H 2.507162 4.178441 2.754701 9.210379 3.736043 46 H 5.621555 6.933388 3.006172 9.654395 6.640433 47 H 6.627309 7.918413 3.469845 10.538826 7.732025 48 H 6.095226 6.952794 4.188067 11.338083 6.996799 11 12 13 14 15 11 C 0.000000 12 C 2.529038 0.000000 13 C 3.380474 1.552109 0.000000 14 C 4.801643 2.546743 1.563646 0.000000 15 C 5.891881 3.919460 2.561060 1.535051 0.000000 16 C 5.455921 2.975754 2.527326 1.506669 2.481831 17 C 7.229062 4.805550 4.827557 3.916472 4.667634 18 C 6.667963 4.391127 4.281424 3.673977 4.351643 19 C 10.330331 8.961117 8.939216 8.924432 9.274649 20 C 7.366182 5.365333 5.294157 4.938759 5.488094 21 C 8.345171 6.398581 6.530829 6.145092 6.774889 22 C 9.214855 7.475267 7.596888 7.342411 7.890625 23 C 9.213249 7.668089 7.634480 7.542101 7.939778 24 C 8.334092 6.830250 6.609476 6.601392 6.880639 25 C 7.367773 5.636498 5.356518 5.241280 5.570750 26 C 3.313418 2.514658 1.525440 2.537088 3.000436 27 C 3.711248 3.579587 2.535116 3.621903 3.666172 28 C 4.379437 4.715225 3.805639 4.765442 4.658593 29 C 4.705267 5.072303 4.346934 5.118573 5.099411 30 C 4.392326 4.384545 3.843940 4.416957 4.642279 31 C 3.702406 3.103887 2.557425 3.121709 3.620381 32 H 3.128339 4.456547 5.220772 6.623054 7.623283 33 H 1.080487 2.867041 3.580517 4.883181 5.917503 34 H 4.326762 2.644611 1.931327 2.507988 3.107139 35 H 4.933370 2.744573 2.164613 1.092171 2.154604 36 H 8.153327 5.766538 5.886881 4.952380 5.664532 37 H 8.588707 6.547024 6.816554 6.306907 7.048971 38 H 10.048982 8.333746 8.556332 8.272495 8.869315 39 H 8.580927 7.288473 6.952827 7.078242 7.223041 40 H 6.822593 5.152509 4.643025 4.617558 4.797711 41 H 3.979912 3.821846 2.729825 3.865830 3.819172 42 H 5.536001 6.119005 5.429691 6.169036 6.063388 43 H 5.047585 5.061098 4.689135 5.087622 5.353317 44 H 2.737444 1.090178 2.183710 2.824596 4.234396 45 H 3.301975 1.089540 2.177439 2.730613 4.176337 46 H 6.050597 4.215429 2.777056 2.167137 1.091028 47 H 6.849799 4.714550 3.512396 2.173208 1.092111 48 H 5.885025 4.246415 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718350 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452564 2.418837 23 C 6.320790 5.198294 4.267479 1.434696 2.793822 24 C 5.540147 4.932867 3.762616 2.453798 2.418188 25 C 4.158405 3.753228 2.486498 3.719713 1.397670 26 C 3.869847 6.254720 5.768849 10.311355 6.779069 27 C 4.880528 7.249792 6.575017 10.562568 7.396984 28 C 6.130257 8.536181 7.923463 11.900622 8.774646 29 C 6.575742 8.987580 8.560701 12.938518 9.562226 30 C 5.867744 8.211919 7.964557 12.743784 9.100183 31 C 4.528025 6.853847 6.612099 11.496448 7.769598 32 H 6.742726 7.914474 7.011025 8.797870 7.081281 33 H 5.746401 7.658131 7.228172 11.255149 8.074404 34 H 2.474106 4.225377 3.211209 7.113441 3.810167 35 H 2.119766 4.262941 4.330781 9.802257 5.703115 36 H 3.490692 1.079139 2.203808 6.596905 2.931260 37 H 4.821507 2.743976 2.723855 4.582883 2.157278 38 H 6.860835 5.069338 4.645773 2.670527 3.401931 39 H 6.182214 5.870260 4.631731 2.672864 3.401049 40 H 3.778542 4.019622 2.684244 4.593211 2.146479 41 H 4.904318 7.156600 6.307578 9.811058 6.943504 42 H 7.639395 10.053126 9.636627 13.957807 10.632564 43 H 6.506238 8.763140 8.656879 13.628106 9.867350 44 H 3.400114 5.170526 5.022267 9.879250 6.135978 45 H 2.558895 3.944011 3.543071 8.124807 4.482514 46 H 2.770013 4.799525 4.202659 8.595217 5.103914 47 H 2.686098 4.466762 4.388930 9.434149 5.580510 48 H 3.436650 5.700032 5.408261 10.257303 6.537468 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042193 9.084489 9.045261 7.945146 6.735446 27 C 8.719931 9.630795 9.394157 8.181356 7.095169 28 C 10.100121 11.012918 10.754764 9.521486 8.457547 29 C 10.849753 11.861598 11.730222 10.552589 9.408146 30 C 10.321271 11.431527 11.461733 10.378806 9.147414 31 C 8.966262 10.098739 10.187324 9.154910 7.893481 32 H 7.840214 8.276637 8.007263 7.256690 6.763068 33 H 9.082897 10.036238 10.088775 9.190057 8.144331 34 H 5.130285 6.017327 5.859924 4.746405 3.564661 35 H 6.797615 8.066593 8.396713 7.543976 6.170921 36 H 2.929307 4.245971 5.259989 5.268298 4.272713 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285351 9.081949 8.713647 7.448261 6.462966 42 H 11.926870 12.928187 12.768821 11.570967 10.447654 43 H 11.040676 12.203085 12.317346 11.281458 10.017608 44 H 7.090742 8.244590 8.557799 7.786991 6.556617 45 H 5.413406 6.511678 6.812603 6.099592 4.913797 46 H 6.457868 7.445149 7.323721 6.167852 4.937714 47 H 6.776740 7.932059 8.084756 7.119900 5.808059 48 H 7.837848 8.941718 8.944306 7.835668 6.553148 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.661009 5.655583 6.493346 7.263130 7.268290 33 H 3.139844 3.619001 4.026015 4.049310 3.616196 34 H 3.201537 3.615003 4.998085 5.879701 5.637724 35 H 2.758641 4.033987 4.985822 5.040576 4.088542 36 H 7.308538 8.324969 9.605883 10.026612 9.206697 37 H 8.337289 9.155000 10.520308 11.155510 10.503034 38 H 10.059571 10.651280 12.034955 12.853448 12.376992 39 H 8.172528 8.225616 9.514287 10.638455 10.605565 40 H 5.921321 6.165147 7.505908 8.506513 8.338096 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726108 3.969137 4.899059 4.952517 4.021200 45 H 3.460109 4.490125 5.708641 6.124913 5.416825 46 H 3.319194 3.651092 4.734068 5.440764 5.224084 47 H 4.011037 4.727882 5.640796 5.965557 5.414584 48 H 2.674014 3.196307 3.933210 4.245555 3.861638 31 32 33 34 35 31 C 0.000000 32 H 6.516431 0.000000 33 H 3.128585 4.158446 0.000000 34 H 4.437025 4.934809 4.911456 0.000000 35 H 2.822065 7.124881 4.814871 3.506073 0.000000 36 H 7.851690 8.718819 8.589460 5.264573 5.207352 37 H 9.126915 8.297970 9.263250 5.657337 6.806051 38 H 11.029178 9.025643 10.875249 7.038949 8.934038 39 H 9.456467 7.310494 9.459316 5.028702 8.083663 40 H 7.142020 6.411250 7.557602 2.781536 5.630647 41 H 3.363022 5.301030 4.159773 3.175950 4.518455 42 H 3.383933 8.049262 4.813654 6.931873 6.047478 43 H 2.131760 8.058649 4.140135 6.556103 4.556144 44 H 2.785523 5.155752 2.705638 3.635894 2.578570 45 H 4.092598 4.583707 3.796963 2.550773 3.021575 46 H 4.245157 7.382234 6.227215 2.679935 3.059485 47 H 4.435593 8.574518 6.848995 3.916103 2.519365 48 H 3.077746 7.890663 5.746805 3.777917 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318217 0.000000 38 H 4.710401 2.458443 0.000000 39 H 6.280025 4.949500 4.293819 0.000000 40 H 4.740668 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831835 10.124644 7.389827 5.487345 42 H 11.088057 12.237929 13.925110 11.616247 9.525933 43 H 9.708418 11.138163 13.116466 11.561483 9.251074 44 H 6.066391 7.098756 9.049562 8.302089 6.116752 45 H 4.852552 5.510566 7.327801 6.672111 4.604483 46 H 5.807928 6.890410 8.470699 6.393454 4.055727 47 H 5.354460 6.961455 8.862544 7.537836 5.147939 48 H 6.693409 8.112307 9.930232 8.103232 5.716301 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458654 5.951085 4.496229 0.000000 45 H 4.572993 7.182436 6.060067 1.771719 0.000000 46 H 3.492020 6.395888 6.057928 4.764052 4.401450 47 H 4.896169 6.880265 5.993624 4.925810 4.822358 48 H 3.557673 5.141862 4.557514 4.424709 4.739385 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308876 0.0724184 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5226478879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000050 -0.000007 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3117 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1285 224. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000033 -0.000000517 -0.000000533 2 9 0.000000051 -0.000000067 -0.000000195 3 9 0.000000711 0.000000841 0.000000393 4 8 0.000000126 0.000000301 -0.000000027 5 7 -0.000000142 0.000000080 0.000000002 6 7 -0.000000452 0.000000376 0.000000895 7 7 -0.000000711 0.000000482 0.000000721 8 7 0.000000057 -0.000000263 -0.000000203 9 7 -0.000000417 -0.000000253 0.000000091 10 6 -0.000000390 0.000000123 0.000000533 11 6 -0.000000332 0.000000598 0.000000711 12 6 -0.000000303 -0.000000120 0.000000099 13 6 0.000000136 -0.000000003 0.000000012 14 6 0.000000186 -0.000000312 -0.000000279 15 6 0.000000536 0.000000005 -0.000000388 16 6 -0.000000111 -0.000000230 -0.000000385 17 6 -0.000000184 -0.000000489 -0.000000500 18 6 -0.000000148 -0.000000490 -0.000000328 19 6 -0.000000325 -0.000000086 0.000000004 20 6 -0.000000138 -0.000000318 -0.000000251 21 6 -0.000000364 -0.000000498 -0.000000318 22 6 -0.000000424 -0.000000512 -0.000000214 23 6 -0.000000334 -0.000000275 -0.000000084 24 6 -0.000000093 -0.000000060 0.000000002 25 6 -0.000000018 -0.000000110 -0.000000063 26 6 0.000000284 0.000000229 0.000000105 27 6 0.000000444 0.000000478 0.000000200 28 6 0.000000561 0.000000604 0.000000277 29 6 0.000000513 0.000000533 0.000000188 30 6 0.000000358 0.000000292 0.000000057 31 6 0.000000209 0.000000161 -0.000000027 32 1 -0.000000569 0.000000461 0.000000877 33 1 -0.000000255 0.000000240 0.000000589 34 1 0.000000086 0.000000048 0.000000080 35 1 0.000000145 -0.000000258 -0.000000321 36 1 -0.000000318 -0.000000787 -0.000000619 37 1 -0.000000530 -0.000000715 -0.000000365 38 1 -0.000000610 -0.000000640 -0.000000230 39 1 0.000000025 0.000000089 0.000000086 40 1 0.000000130 0.000000015 -0.000000073 41 1 0.000000455 0.000000535 0.000000281 42 1 0.000000633 0.000000633 0.000000247 43 1 0.000000336 0.000000201 -0.000000008 44 1 -0.000000247 -0.000000138 0.000000126 45 1 -0.000000306 -0.000000105 0.000000118 46 1 0.000000570 0.000000065 -0.000000323 47 1 0.000000574 -0.000000193 -0.000000592 48 1 0.000000627 0.000000050 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000895 RMS 0.000000375 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 0.000000080 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= 5.87D-11 DEPred=-1.96D-11 R=-2.99D+00 Trust test=-2.99D+00 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00280 0.00316 0.00386 0.00644 0.00793 Eigenvalues --- 0.01024 0.01206 0.01462 0.01644 0.01694 Eigenvalues --- 0.01828 0.01954 0.02018 0.02122 0.02127 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02235 Eigenvalues --- 0.02240 0.02249 0.02258 0.02264 0.02278 Eigenvalues --- 0.02295 0.02304 0.02312 0.02328 0.02508 Eigenvalues --- 0.02596 0.02834 0.03307 0.03593 0.04357 Eigenvalues --- 0.04828 0.05132 0.05404 0.05488 0.05607 Eigenvalues --- 0.05745 0.06036 0.06144 0.06538 0.07086 Eigenvalues --- 0.07364 0.08259 0.09141 0.09573 0.12797 Eigenvalues --- 0.15637 0.15852 0.15921 0.15994 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16028 Eigenvalues --- 0.16035 0.16098 0.16911 0.17334 0.17690 Eigenvalues --- 0.19345 0.19933 0.21528 0.22041 0.22314 Eigenvalues --- 0.22661 0.23047 0.23400 0.23632 0.23902 Eigenvalues --- 0.24151 0.24670 0.24980 0.25001 0.25104 Eigenvalues --- 0.25335 0.25681 0.25897 0.26188 0.26996 Eigenvalues --- 0.28595 0.29015 0.29572 0.30633 0.31107 Eigenvalues --- 0.32914 0.34378 0.34479 0.34602 0.34726 Eigenvalues --- 0.34769 0.35028 0.35107 0.35373 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35633 0.35669 Eigenvalues --- 0.35881 0.35986 0.36104 0.36698 0.38125 Eigenvalues --- 0.39782 0.40361 0.40819 0.42707 0.42853 Eigenvalues --- 0.43421 0.44420 0.45898 0.46107 0.47017 Eigenvalues --- 0.47225 0.47302 0.47761 0.48052 0.48329 Eigenvalues --- 0.48451 0.49090 0.50445 0.52295 0.52531 Eigenvalues --- 0.53207 0.53982 0.55696 0.59828 0.63449 Eigenvalues --- 0.66635 1.20322 1.31350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.33455724D-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= 2.80395998D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01441 0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.303991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972951 7.928205 6.664838 2 9 0 -2.016157 10.804522 2.820272 3 9 0 2.344725 9.414215 -0.075982 4 8 0 1.087821 8.427466 4.442850 5 7 0 1.127874 11.183918 5.098868 6 7 0 2.113244 10.903746 5.981225 7 7 0 2.743722 12.571465 4.596182 8 7 0 -0.486056 7.382809 6.488530 9 7 0 3.760042 4.253323 12.002152 10 6 0 3.054944 11.759010 5.639442 11 6 0 1.526719 12.177236 4.283531 12 6 0 -0.105705 10.428694 5.104398 13 6 0 -0.056826 9.192877 4.166631 14 6 0 -1.345890 8.330530 4.365787 15 6 0 -1.351028 7.105477 3.440800 16 6 0 -1.469454 7.876126 5.796975 17 6 0 -2.189801 7.236960 8.030574 18 6 0 -0.870086 7.019978 7.764928 19 6 0 2.981403 4.724912 11.288180 20 6 0 0.124257 6.439273 8.684715 21 6 0 -0.111606 6.383493 10.062084 22 6 0 0.818859 5.820889 10.917628 23 6 0 2.013443 5.307995 10.404200 24 6 0 2.264020 5.367378 9.031252 25 6 0 1.324909 5.929164 8.183012 26 6 0 0.055931 9.654895 2.717219 27 6 0 1.166439 9.314371 1.949500 28 6 0 1.262909 9.758370 0.642230 29 6 0 0.289381 10.541628 0.048761 30 6 0 -0.823596 10.889374 0.803619 31 6 0 -0.916902 10.443663 2.108420 32 1 0 3.998588 11.804273 6.164294 33 1 0 0.904313 12.576072 3.495501 34 1 0 0.953503 8.014718 5.316068 35 1 0 -2.208350 8.957941 4.130506 36 1 0 -2.739666 7.013057 8.931715 37 1 0 -1.023544 6.799213 10.475483 38 1 0 0.630503 5.783452 11.984222 39 1 0 3.191764 4.971258 8.635019 40 1 0 1.514497 5.971139 7.117725 41 1 0 1.950161 8.707143 2.381133 42 1 0 0.405458 10.868370 -0.977352 43 1 0 -1.620073 11.499989 0.395491 44 1 0 -0.926490 11.086845 4.818672 45 1 0 -0.258420 10.105051 6.133490 46 1 0 -0.459450 6.501167 3.614695 47 1 0 -2.233438 6.489531 3.626996 48 1 0 -1.363301 7.411829 2.393487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895850 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655788 4.232947 4.793049 0.000000 5 N 5.465226 3.901394 5.602825 2.833724 0.000000 6 N 5.932163 5.201291 6.241957 3.090316 1.352037 7 N 7.649807 5.378884 5.653011 4.465227 2.188366 8 N 2.552095 5.244564 7.431874 2.784457 4.357104 9 N 9.344777 12.672396 13.210573 9.039208 10.129994 10 C 7.215402 5.880037 6.218403 4.049765 2.082438 11 C 6.631133 4.071541 5.225779 3.778729 1.345561 12 C 4.111997 3.001384 5.819803 2.422203 1.446413 13 C 4.042798 2.872118 4.880184 1.404411 2.497364 14 C 2.845142 2.993078 5.875739 2.436859 3.846913 15 C 3.701613 3.809250 5.599697 2.949533 5.052507 16 C 1.736779 4.211312 7.169749 2.945723 4.263209 17 C 1.719411 6.317033 9.540367 5.003186 5.931302 18 C 2.541085 6.331341 8.806091 4.104951 5.332739 19 C 8.190891 11.560395 12.310121 8.009562 9.135748 20 C 3.986165 7.617642 9.514755 4.782758 6.031351 21 C 4.702628 8.695784 10.862744 6.098544 7.015262 22 C 6.074934 9.921749 11.666178 6.984936 7.919313 23 C 6.761098 10.196346 11.260773 6.791581 7.966006 24 C 6.291551 9.298319 9.966198 5.639239 7.112426 25 C 4.977209 7.980653 9.022005 4.504057 6.096163 26 C 5.266809 2.371879 3.619182 2.355670 3.026421 27 C 6.425763 3.620458 2.345400 2.647561 3.662679 28 C 7.587083 4.073153 1.343353 4.030716 4.681030 29 C 7.825936 3.614677 2.347564 4.941175 5.159379 30 C 6.909569 2.344417 3.603893 4.791503 4.726960 31 C 5.596054 1.358424 4.058273 3.678794 3.697549 32 H 7.992296 6.954074 6.883944 4.778992 3.124255 33 H 6.832316 3.481877 4.982732 4.259352 2.135149 34 H 4.152554 4.778168 5.741802 0.975147 3.181416 35 H 2.840389 2.272337 6.215562 3.353163 4.125904 36 H 2.455737 7.228307 10.618625 6.066310 6.858911 37 H 4.426716 8.696553 11.380548 6.595583 7.263760 38 H 6.773528 10.779330 12.711000 8.004514 8.764731 39 H 7.115396 9.744778 9.815237 5.826339 7.440507 40 H 4.916544 7.368530 8.018321 3.656576 5.603421 41 H 6.572207 4.508162 2.587091 2.252228 3.767845 42 H 8.857838 4.504469 2.586076 5.983496 6.127146 43 H 7.341161 2.553452 4.504704 5.757969 5.456453 44 H 4.192057 2.293618 6.120144 3.357229 2.075655 45 H 3.519896 3.815275 6.768394 2.735858 2.038678 46 H 4.202083 4.644708 5.474517 2.605862 5.162415 47 H 3.441679 4.395130 6.574602 3.930899 5.958364 48 H 4.593697 3.481197 4.884392 3.352522 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405760 6.398015 0.000000 9 N 9.120945 11.183595 7.630403 0.000000 10 C 1.317228 1.358431 5.693045 9.864917 0.000000 11 C 2.201806 1.316914 5.647992 11.285089 2.085397 12 C 2.432743 3.601248 3.367181 10.032857 3.470694 13 C 3.305909 4.409358 2.975198 10.018137 4.293871 14 C 4.603987 5.896061 2.478615 10.050285 5.722238 15 C 5.734265 6.926681 3.180213 10.370852 6.775100 16 C 4.694269 6.421757 1.299494 8.886876 5.964208 17 C 6.013431 8.036892 2.302590 7.750881 7.326240 18 C 5.212054 7.342994 1.381418 6.859047 6.510144 19 C 8.191182 10.315412 6.490325 1.156906 9.021761 20 C 5.585378 7.821859 2.466975 5.385415 6.794278 21 C 6.483522 8.736131 3.729495 4.826090 7.647417 22 C 7.202704 9.446484 4.874351 3.504855 8.253520 23 C 7.133380 9.328686 5.087712 2.591600 8.087227 24 C 6.322719 8.473419 4.253271 3.507912 7.278935 25 C 5.496891 7.681051 2.874708 4.829508 6.591652 26 C 4.055354 4.388747 4.436092 11.362544 4.686231 27 C 4.435917 4.483460 5.202352 11.549753 4.812316 28 C 5.526284 5.073464 6.548389 12.868141 5.673277 29 C 6.217052 5.551853 7.214574 13.945316 6.355004 30 C 5.952548 5.471628 6.687910 13.800509 6.259754 31 C 4.938834 4.910872 5.360954 12.572989 5.474834 32 H 2.097375 2.149941 6.306069 9.547478 1.080732 33 H 3.230636 2.143582 6.153156 12.238728 3.144724 34 H 3.183381 4.948440 1.961200 8.168750 4.305850 35 H 5.087975 6.147961 3.317773 10.941569 6.150214 36 H 6.884301 8.930862 3.344343 7.699995 8.181726 37 H 6.847261 9.059656 4.065128 5.629828 8.038715 38 H 8.028195 10.253095 5.831575 3.483623 9.046626 39 H 6.587887 8.618358 4.893807 3.489406 7.420632 40 H 5.097131 7.171714 2.528025 5.643668 6.169096 41 H 4.220465 4.524286 4.955777 10.755287 4.599023 42 H 7.165164 6.279513 8.287541 14.949235 7.182964 43 H 6.744893 6.151144 7.440584 14.702870 7.030071 44 H 3.259607 3.965356 4.086844 10.966449 4.120350 45 H 2.507168 4.178441 2.754718 9.210426 3.736047 46 H 5.621559 6.933408 3.006149 9.654344 6.640443 47 H 6.627318 7.918419 3.469823 10.538770 7.732033 48 H 6.095220 6.952794 4.188052 11.338044 6.996791 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380485 1.552109 0.000000 14 C 4.801645 2.546743 1.563646 0.000000 15 C 5.891889 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975748 2.527325 1.506669 2.481831 17 C 7.229051 4.805531 4.827551 3.916471 4.667639 18 C 6.667991 4.391133 4.281428 3.673976 4.351632 19 C 10.330457 8.961168 8.939240 8.924431 9.274612 20 C 7.366243 5.365355 5.294167 4.938757 5.488072 21 C 8.345253 6.398620 6.530851 6.145097 6.774868 22 C 9.214958 7.475315 7.596913 7.342415 7.890598 23 C 9.213358 7.668133 7.634501 7.542100 7.939745 24 C 8.334185 6.830279 6.609487 6.601385 6.880604 25 C 7.367841 5.636515 5.356523 5.241272 5.570721 26 C 3.313420 2.514659 1.525440 2.537089 3.000439 27 C 3.711266 3.579588 2.535115 3.621903 3.666174 28 C 4.379449 4.715228 3.805638 4.765441 4.658594 29 C 4.705263 5.072308 4.346935 5.118572 5.099412 30 C 4.392306 4.384551 3.843941 4.416957 4.642282 31 C 3.702386 3.103892 2.557426 3.121709 3.620385 32 H 3.128339 4.456548 5.220770 6.623063 7.623287 33 H 1.080486 2.867040 3.580533 4.883179 5.917514 34 H 4.326807 2.644618 1.931328 2.507983 3.107123 35 H 4.933357 2.744575 2.164614 1.092171 2.154604 36 H 8.153306 5.766514 5.886873 4.952378 5.664540 37 H 8.588785 6.547069 6.816581 6.306919 7.048958 38 H 10.049096 8.333802 8.556362 8.272502 8.869289 39 H 8.581022 7.288498 6.952834 7.078231 7.223002 40 H 6.822642 5.152509 4.643018 4.617544 4.797681 41 H 3.979945 3.821845 2.729824 3.865830 3.819172 42 H 5.535995 6.119010 5.429691 6.169034 6.063388 43 H 5.047556 5.061105 4.689136 5.087622 5.353319 44 H 2.737437 1.090178 2.183709 2.824584 4.234390 45 H 3.301972 1.089541 2.177439 2.730621 4.176340 46 H 6.050617 4.215427 2.777056 2.167137 1.091028 47 H 6.849803 4.714549 3.512396 2.173208 1.092111 48 H 5.885030 4.246417 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718354 3.028917 2.501466 3.717648 1.398531 22 C 5.973397 4.403678 3.772249 2.452564 2.418837 23 C 6.320791 5.198295 4.267479 1.434696 2.793822 24 C 5.540144 4.932871 3.762616 2.453798 2.418188 25 C 4.158402 3.753233 2.486498 3.719713 1.397671 26 C 3.869847 6.254715 5.768852 10.311376 6.779078 27 C 4.880527 7.249789 6.575019 10.562583 7.396989 28 C 6.130256 8.536178 7.923464 11.900637 8.774650 29 C 6.575741 8.987575 8.560702 12.938536 9.562232 30 C 5.867742 8.211913 7.964559 12.743807 9.100191 31 C 4.528023 6.853840 6.612102 11.496472 7.769608 32 H 6.742755 7.914513 7.011098 8.798081 7.081397 33 H 5.746394 7.658103 7.228186 11.255259 8.074449 34 H 2.474106 4.225377 3.211214 7.113461 3.810178 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490691 1.079139 2.203809 6.596906 2.931262 37 H 4.821516 2.743967 2.723856 4.582881 2.157279 38 H 6.860841 5.069333 4.645773 2.670527 3.401931 39 H 6.182209 5.870265 4.631731 2.672864 3.401050 40 H 3.778535 4.019630 2.684245 4.593210 2.146479 41 H 4.904318 7.156599 6.307580 9.811071 6.943508 42 H 7.639393 10.053121 9.636628 13.957824 10.632568 43 H 6.506235 8.763133 8.656881 13.628130 9.867358 44 H 3.400089 5.170482 5.022252 9.879289 6.135983 45 H 2.558897 3.943996 3.543077 8.124849 4.482534 46 H 2.770013 4.799531 4.202645 8.595168 5.103885 47 H 2.686099 4.466772 4.388916 9.434097 5.580481 48 H 3.436651 5.700037 5.408251 10.257267 6.537449 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042212 9.084512 9.045279 7.945154 6.735449 27 C 8.719947 9.630812 9.394170 8.181360 7.095168 28 C 10.100135 11.012935 10.754776 9.521488 8.457544 29 C 10.849771 11.861618 11.730236 10.552593 9.408145 30 C 10.321292 11.431551 11.461751 10.378812 9.147414 31 C 8.966284 10.098765 10.187344 9.154919 7.893484 32 H 7.840365 8.276820 8.007449 7.256845 6.763187 33 H 9.082959 10.036322 10.088867 9.190137 8.144388 34 H 5.130304 6.017349 5.859941 4.746415 3.564666 35 H 6.797627 8.066604 8.396718 7.543974 6.170916 36 H 2.929298 4.245965 5.259990 5.268306 4.272722 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285363 9.081963 8.713658 7.448263 6.462964 42 H 11.926887 12.928206 12.768834 11.570969 10.447651 43 H 11.040699 12.203111 12.317365 11.281466 10.017609 44 H 7.090764 8.244623 8.557829 7.787008 6.556620 45 H 5.413446 6.511723 6.812640 6.099612 4.913807 46 H 6.457838 7.445111 7.323677 6.167808 4.937676 47 H 6.776709 7.932018 8.084709 7.119855 5.808023 48 H 7.837831 8.941693 8.944274 7.835634 6.553119 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660980 5.655544 6.493292 7.263074 7.268241 33 H 3.139865 3.619051 4.026064 4.049336 3.616192 34 H 3.201536 3.615000 4.998081 5.879699 5.637723 35 H 2.758639 4.033984 4.985819 5.040572 4.088539 36 H 7.308531 8.324965 9.605879 10.026606 9.206688 37 H 8.337316 9.155022 10.520329 11.155535 10.503063 38 H 10.059600 10.651304 12.034978 12.853476 12.377024 39 H 8.172531 8.225615 9.514284 10.638453 10.605566 40 H 5.921312 6.165136 7.505895 8.506500 8.338084 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726120 3.969151 4.899079 4.952540 4.021222 45 H 3.460110 4.490120 5.708640 6.124918 5.416836 46 H 3.319199 3.651097 4.734072 5.440768 5.224089 47 H 4.011039 4.727883 5.640796 5.965557 5.414585 48 H 2.674017 3.196306 3.933209 4.245555 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516396 0.000000 33 H 3.128576 4.158445 0.000000 34 H 4.437025 4.934852 4.911500 0.000000 35 H 2.822063 7.124884 4.814849 3.506071 0.000000 36 H 7.851681 8.718856 8.589421 5.264573 5.207348 37 H 9.126945 8.298119 9.263308 5.657360 6.806070 38 H 11.029211 9.025844 10.875341 7.038974 8.934054 39 H 9.456471 7.310646 9.459402 5.028708 8.083656 40 H 7.142010 6.411333 7.557644 2.781529 5.630635 41 H 3.363022 5.300998 4.159835 3.175945 4.518453 42 H 3.383933 8.049199 4.813680 6.931870 6.047475 43 H 2.131760 8.058600 4.140114 6.556103 4.556141 44 H 2.785541 5.155753 2.705627 3.635896 2.578560 45 H 4.092609 4.583713 3.796957 2.550770 3.021594 46 H 4.245162 7.382242 6.227241 2.679915 3.059485 47 H 4.435595 8.574527 6.848997 3.916089 2.519365 48 H 3.077751 7.890653 5.746818 3.777901 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318194 0.000000 38 H 4.710389 2.458442 0.000000 39 H 6.280035 4.949500 4.293819 0.000000 40 H 4.740682 4.289743 4.949693 2.472886 0.000000 41 H 8.232529 8.831852 10.124663 7.389825 5.487334 42 H 11.088051 12.237954 13.925137 11.616244 9.525919 43 H 9.708407 11.138194 13.116500 11.561485 9.251062 44 H 6.066341 7.098783 9.049603 8.302104 6.116741 45 H 4.852533 5.510615 7.327855 6.672124 4.604474 46 H 5.807936 6.890388 8.470661 6.393406 4.055690 47 H 5.354474 6.961431 8.862502 7.537789 5.147907 48 H 6.693416 8.112298 9.930209 8.103192 5.716270 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951110 4.496251 0.000000 45 H 4.572982 7.182442 6.060082 1.771718 0.000000 46 H 3.492024 6.395892 6.057932 4.764046 4.401446 47 H 4.896170 6.880264 5.993624 4.925800 4.822364 48 H 3.557671 5.141862 4.557518 4.424711 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208408236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000075 0.000012 -0.000006 Rot= 1.000000 -0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3248 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1104 312. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000041 -0.000000680 -0.000000611 2 9 0.000000138 -0.000000112 -0.000000004 3 9 0.000000687 0.000000860 0.000000426 4 8 0.000000135 0.000000142 0.000000240 5 7 -0.000000641 0.000000077 0.000000835 6 7 -0.000000285 -0.000000162 -0.000000066 7 7 -0.000000193 0.000000280 0.000000954 8 7 0.000000008 -0.000000279 -0.000000249 9 7 -0.000000364 -0.000000064 0.000000081 10 6 -0.000000646 0.000000919 0.000000887 11 6 -0.000000128 0.000000159 0.000000365 12 6 -0.000000246 0.000000047 0.000000209 13 6 0.000000193 0.000000140 -0.000000098 14 6 0.000000163 0.000000014 -0.000000270 15 6 0.000000552 -0.000000067 -0.000000408 16 6 0.000000139 -0.000000283 -0.000000354 17 6 -0.000000257 -0.000000744 -0.000000456 18 6 -0.000000134 -0.000000286 -0.000000341 19 6 -0.000000259 -0.000000369 0.000000139 20 6 -0.000000209 -0.000000406 -0.000000183 21 6 -0.000000411 -0.000000520 -0.000000294 22 6 -0.000000441 -0.000000443 -0.000000157 23 6 -0.000000310 -0.000000191 -0.000000101 24 6 -0.000000039 -0.000000137 -0.000000026 25 6 -0.000000177 -0.000000096 -0.000000123 26 6 0.000000149 0.000000287 0.000000011 27 6 0.000000373 0.000000496 0.000000188 28 6 0.000000588 0.000000590 0.000000191 29 6 0.000000542 0.000000535 0.000000253 30 6 0.000000373 0.000000269 0.000000052 31 6 0.000000251 0.000000103 0.000000063 32 1 -0.000000654 0.000000438 0.000000858 33 1 -0.000000384 0.000000277 0.000000351 34 1 0.000000080 0.000000138 0.000000079 35 1 0.000000161 -0.000000183 -0.000000412 36 1 -0.000000286 -0.000000786 -0.000000602 37 1 -0.000000498 -0.000000639 -0.000000415 38 1 -0.000000555 -0.000000580 -0.000000230 39 1 0.000000022 0.000000100 0.000000098 40 1 0.000000093 0.000000016 -0.000000120 41 1 0.000000432 0.000000544 0.000000231 42 1 0.000000647 0.000000661 0.000000223 43 1 0.000000354 0.000000232 -0.000000006 44 1 -0.000000323 -0.000000068 -0.000000047 45 1 -0.000000329 -0.000000214 0.000000074 46 1 0.000000562 0.000000069 -0.000000316 47 1 0.000000547 -0.000000186 -0.000000580 48 1 0.000000622 0.000000100 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000954 RMS 0.000000382 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 0.000000080 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= -3.64D-12 DEPred=-4.30D-11 R= 8.45D-02 Trust test= 8.45D-02 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00280 0.00316 0.00386 0.00644 0.00793 Eigenvalues --- 0.01024 0.01206 0.01462 0.01644 0.01694 Eigenvalues --- 0.01828 0.01954 0.02018 0.02122 0.02127 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02235 Eigenvalues --- 0.02240 0.02249 0.02258 0.02264 0.02278 Eigenvalues --- 0.02295 0.02304 0.02312 0.02328 0.02508 Eigenvalues --- 0.02596 0.02834 0.03307 0.03593 0.04357 Eigenvalues --- 0.04828 0.05132 0.05404 0.05488 0.05607 Eigenvalues --- 0.05745 0.06036 0.06144 0.06538 0.07086 Eigenvalues --- 0.07364 0.08259 0.09141 0.09573 0.12797 Eigenvalues --- 0.15637 0.15852 0.15921 0.15994 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16028 Eigenvalues --- 0.16035 0.16098 0.16911 0.17334 0.17690 Eigenvalues --- 0.19345 0.19933 0.21528 0.22041 0.22314 Eigenvalues --- 0.22661 0.23047 0.23400 0.23632 0.23902 Eigenvalues --- 0.24151 0.24670 0.24980 0.25001 0.25104 Eigenvalues --- 0.25335 0.25681 0.25897 0.26188 0.26996 Eigenvalues --- 0.28595 0.29015 0.29572 0.30633 0.31107 Eigenvalues --- 0.32914 0.34378 0.34479 0.34602 0.34726 Eigenvalues --- 0.34769 0.35028 0.35107 0.35373 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35633 0.35669 Eigenvalues --- 0.35881 0.35986 0.36104 0.36698 0.38125 Eigenvalues --- 0.39782 0.40361 0.40819 0.42707 0.42853 Eigenvalues --- 0.43421 0.44420 0.45898 0.46107 0.47017 Eigenvalues --- 0.47225 0.47302 0.47761 0.48052 0.48329 Eigenvalues --- 0.48451 0.49090 0.50445 0.52295 0.52531 Eigenvalues --- 0.53207 0.53982 0.55696 0.59828 0.63449 Eigenvalues --- 0.66635 1.20322 1.31350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.09864385D-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= 2.80395999D-03 Quartic linear search produced a step of -0.51224. Iteration 1 RMS(Cart)= 0.00002307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 -0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 0.00000 2.48861 R13 2.45569 0.00000 -0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 -0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 -0.00000 0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 -0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 -0.00000 0.00000 -0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 -0.00000 0.00000 -0.00000 2.10699 A5 2.26603 0.00000 0.00000 -0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 0.00000 -0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 0.00000 -0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 -0.00000 0.00000 1.90275 A17 1.85277 0.00000 -0.00000 0.00000 -0.00000 1.85277 A18 1.92415 -0.00000 0.00000 -0.00000 0.00000 1.92415 A19 1.91619 0.00000 0.00000 -0.00000 0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 -0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 0.00000 0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 0.00000 -0.00000 1.91266 A26 1.92729 0.00000 0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 -0.00000 0.00000 0.00000 1.94565 A28 1.93363 -0.00000 0.00000 0.00000 0.00000 1.93363 A29 1.88258 0.00000 -0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 -0.00000 0.00000 -0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 -0.00000 0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 0.00000 0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 -0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 -0.00000 0.00000 -0.00000 1.98293 A40 2.13722 0.00000 -0.00000 -0.00000 -0.00000 2.13722 A41 2.16270 0.00000 0.00000 0.00000 0.00000 2.16270 A42 1.92843 -0.00000 -0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 0.00000 0.00000 2.11136 A44 2.24314 0.00000 -0.00000 -0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 -0.00000 0.00000 0.00000 0.00000 2.08586 A47 2.20697 0.00000 -0.00000 -0.00000 -0.00000 2.20697 A48 2.11367 0.00000 -0.00000 -0.00000 -0.00000 2.11367 A49 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 0.00000 0.00000 2.07584 A51 2.10808 0.00000 -0.00000 -0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 -0.00000 -0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 0.00000 0.00000 2.07811 A54 2.09074 0.00000 -0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 -0.00000 -0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 0.00000 -0.00000 -0.00000 -0.00000 2.09373 A58 2.09652 0.00000 -0.00000 -0.00000 -0.00000 2.09652 A59 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A60 2.09176 -0.00000 -0.00000 -0.00000 -0.00000 2.09176 A61 2.09133 -0.00000 -0.00000 -0.00000 -0.00000 2.09133 A62 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A63 2.10695 0.00000 -0.00000 -0.00000 -0.00000 2.10695 A64 2.08219 -0.00000 -0.00000 -0.00000 -0.00000 2.08219 A65 2.09403 0.00000 0.00000 0.00000 0.00000 2.09403 A66 2.10458 0.00000 0.00000 0.00000 0.00000 2.10458 A67 2.13567 -0.00000 -0.00000 -0.00000 -0.00000 2.13567 A68 2.04279 0.00000 0.00000 0.00000 0.00000 2.04279 A69 2.09205 -0.00000 -0.00000 -0.00000 -0.00000 2.09205 A70 2.08900 0.00000 0.00000 0.00000 0.00000 2.08900 A71 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A72 2.07026 0.00000 0.00000 0.00000 0.00000 2.07026 A73 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 A74 2.13868 -0.00000 -0.00000 -0.00000 -0.00000 2.13868 A75 2.06294 0.00000 0.00000 0.00000 0.00000 2.06294 A76 2.09652 -0.00000 -0.00000 -0.00000 -0.00000 2.09652 A77 2.12373 0.00000 -0.00000 -0.00000 -0.00000 2.12373 A78 2.07881 -0.00000 -0.00000 0.00000 -0.00000 2.07881 A79 2.12401 -0.00000 -0.00000 -0.00000 -0.00000 2.12401 A80 2.08037 0.00000 0.00000 0.00000 0.00000 2.08037 A81 2.07909 -0.00000 -0.00000 -0.00000 -0.00000 2.07909 A82 2.05299 0.00000 0.00000 0.00000 0.00000 2.05299 A83 2.15110 0.00000 0.00000 -0.00000 -0.00000 2.15110 A84 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 A85 3.14369 -0.00000 -0.00000 0.00000 -0.00000 3.14369 D1 -0.00060 0.00000 0.00000 0.00000 0.00000 -0.00060 D2 3.11414 0.00000 0.00000 0.00000 0.00000 3.11414 D3 0.00716 -0.00000 0.00000 -0.00000 0.00000 0.00716 D4 -3.11223 -0.00000 -0.00000 0.00000 -0.00000 -3.11223 D5 1.22001 0.00000 -0.00001 -0.00000 -0.00001 1.22001 D6 -0.89178 0.00000 -0.00001 -0.00000 -0.00001 -0.89179 D7 -2.98790 -0.00000 -0.00001 -0.00000 -0.00001 -2.98791 D8 0.00233 0.00000 0.00000 0.00000 0.00001 0.00234 D9 3.11246 0.00000 0.00000 0.00000 0.00000 3.11247 D10 -0.00367 -0.00000 -0.00000 -0.00000 -0.00000 -0.00368 D11 -3.13854 -0.00000 -0.00000 -0.00000 -0.00000 -3.13854 D12 -3.11004 -0.00000 0.00000 -0.00000 -0.00000 -3.11005 D13 0.03828 -0.00000 0.00000 -0.00000 -0.00000 0.03828 D14 -1.58199 0.00000 -0.00001 0.00000 -0.00000 -1.58199 D15 2.55835 0.00000 -0.00001 0.00000 -0.00000 2.55835 D16 0.51660 -0.00000 -0.00001 0.00000 -0.00001 0.51659 D17 1.52096 -0.00000 -0.00001 0.00000 -0.00001 1.52095 D18 -0.62189 -0.00000 -0.00001 0.00000 -0.00001 -0.62189 D19 -2.66364 -0.00000 -0.00001 0.00000 -0.00001 -2.66365 D20 -0.00033 -0.00000 -0.00000 -0.00000 -0.00001 -0.00033 D21 3.13415 -0.00000 -0.00000 -0.00000 -0.00000 3.13415 D22 -0.00179 0.00000 0.00000 0.00000 0.00000 -0.00178 D23 -3.13614 -0.00000 -0.00000 -0.00000 -0.00000 -3.13614 D24 0.00320 0.00000 0.00000 0.00000 0.00000 0.00320 D25 3.13777 -0.00000 -0.00000 -0.00000 -0.00000 3.13777 D26 -0.00612 -0.00000 -0.00000 -0.00000 -0.00000 -0.00613 D27 -3.12042 -0.00000 -0.00000 -0.00000 -0.00000 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0.00360 0.00000 -0.00000 -0.00000 -0.00000 0.00360 D101 -3.12467 0.00000 0.00000 -0.00000 0.00000 -3.12467 D102 0.01280 0.00000 0.00000 -0.00000 0.00000 0.01280 D103 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 D104 3.13660 -0.00000 -0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 -0.00000 0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 -0.00000 0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 -0.00000 0.00000 0.00000 -3.13786 D108 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D109 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D111 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 0.00000 0.00000 -0.00000 0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 -0.00000 0.00000 -0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 -0.00000 -0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 -0.00000 -0.00000 -0.00000 0.00144 D121 3.13851 -0.00000 -0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 0.00000 0.00000 -0.00000 0.00000 3.14105 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 0.000023 0.000004 NO Predicted change in Energy=-2.330536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972960 7.928168 6.664822 2 9 0 -2.016159 10.804527 2.820279 3 9 0 2.344717 9.414228 -0.075987 4 8 0 1.087816 8.427458 4.442844 5 7 0 1.127879 11.183900 5.098880 6 7 0 2.113238 10.903720 5.981246 7 7 0 2.743744 12.571433 4.596210 8 7 0 -0.486057 7.382807 6.488524 9 7 0 3.760059 4.253375 12.002162 10 6 0 3.054947 11.758978 5.639476 11 6 0 1.526742 12.177212 4.283544 12 6 0 -0.105707 10.428687 5.104398 13 6 0 -0.056830 9.192873 4.166627 14 6 0 -1.345895 8.330527 4.365780 15 6 0 -1.351038 7.105480 3.440786 16 6 0 -1.469459 7.876115 5.796966 17 6 0 -2.189808 7.236929 8.030559 18 6 0 -0.870088 7.019967 7.764919 19 6 0 2.981416 4.724952 11.288186 20 6 0 0.124258 6.439274 8.684709 21 6 0 -0.111596 6.383521 10.062081 22 6 0 0.818873 5.820929 10.917629 23 6 0 2.013451 5.308021 10.404202 24 6 0 2.264019 5.367377 9.031251 25 6 0 1.324904 5.929151 8.183007 26 6 0 0.055927 9.654896 2.717217 27 6 0 1.166433 9.314374 1.949495 28 6 0 1.262903 9.758381 0.642228 29 6 0 0.289376 10.541643 0.048764 30 6 0 -0.823599 10.889387 0.803625 31 6 0 -0.916905 10.443669 2.108423 32 1 0 3.998585 11.804235 6.164339 33 1 0 0.904349 12.576051 3.495506 34 1 0 0.953500 8.014715 5.316064 35 1 0 -2.208353 8.957942 4.130505 36 1 0 -2.739674 7.013014 8.931697 37 1 0 -1.023529 6.799255 10.475477 38 1 0 0.630524 5.783514 11.984225 39 1 0 3.191759 4.971246 8.635019 40 1 0 1.514485 5.971107 7.117719 41 1 0 1.950155 8.707143 2.381124 42 1 0 0.405452 10.868391 -0.977348 43 1 0 -1.620076 11.500006 0.395501 44 1 0 -0.926484 11.086845 4.818667 45 1 0 -0.258432 10.105042 6.133488 46 1 0 -0.459461 6.501167 3.614676 47 1 0 -2.233449 6.489535 3.626980 48 1 0 -1.363312 7.411839 2.393476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895858 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655790 4.232946 4.793052 0.000000 5 N 5.465240 3.901400 5.602828 2.833718 0.000000 6 N 5.932166 5.201295 6.241975 3.090315 1.352036 7 N 7.649822 5.378900 5.653016 4.465215 2.188366 8 N 2.552095 5.244559 7.431874 2.784453 4.357087 9 N 9.344776 12.672382 13.210574 9.039201 10.129948 10 C 7.215408 5.880048 6.218424 4.049760 2.082438 11 C 6.631152 4.071555 5.225770 3.778715 1.345561 12 C 4.112014 3.001380 5.819802 2.422203 1.446413 13 C 4.042805 2.872116 4.880184 1.404410 2.497363 14 C 2.845141 2.993075 5.875740 2.436859 3.846911 15 C 3.701602 3.809247 5.599698 2.949535 5.052506 16 C 1.736779 4.211311 7.169749 2.945722 4.263206 17 C 1.719411 6.317035 9.540369 5.003187 5.931304 18 C 2.541085 6.331337 8.806092 4.104949 5.332726 19 C 8.190890 11.560382 12.310123 8.009556 9.135706 20 C 3.986165 7.617634 9.514756 4.782755 6.031326 21 C 4.702628 8.695766 10.862738 6.098532 7.015219 22 C 6.074934 9.921730 11.666172 6.984924 7.919266 23 C 6.761097 10.196334 11.260775 6.791575 7.965967 24 C 6.291549 9.298317 9.966208 5.639241 7.112404 25 C 4.977208 7.980654 9.022015 4.504062 6.096150 26 C 5.266814 2.371879 3.619181 2.355671 3.026425 27 C 6.425765 3.620458 2.345400 2.647563 3.662682 28 C 7.587085 4.073153 1.343353 4.030718 4.681035 29 C 7.825939 3.614677 2.347564 4.941176 5.159385 30 C 6.909573 2.344417 3.603893 4.791504 4.726968 31 C 5.596059 1.358424 4.058273 3.678794 3.697555 32 H 7.992297 6.954085 6.883973 4.778990 3.124255 33 H 6.832343 3.481896 4.982705 4.259335 2.135149 34 H 4.152557 4.778166 5.741806 0.975147 3.181401 35 H 2.840392 2.272335 6.215563 3.353163 4.125904 36 H 2.455738 7.228311 10.618627 6.066312 6.858917 37 H 4.426717 8.696527 11.380534 6.595566 7.263709 38 H 6.773529 10.779305 12.710990 8.004498 8.764674 39 H 7.115393 9.744782 9.815253 5.826346 7.440493 40 H 4.916541 7.368540 8.018339 3.656592 5.603426 41 H 6.572210 4.508162 2.587091 2.252230 3.767846 42 H 8.857841 4.504470 2.586076 5.983498 6.127152 43 H 7.341166 2.553453 4.504704 5.757969 5.456460 44 H 4.192088 2.293611 6.120134 3.357229 2.075655 45 H 3.519909 3.815264 6.768396 2.735863 2.038678 46 H 4.202072 4.644705 5.474516 2.605864 5.162412 47 H 3.441661 4.395126 6.574602 3.930901 5.958362 48 H 4.593688 3.481192 4.884393 3.352525 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405734 6.397992 0.000000 9 N 9.120885 11.183520 7.630403 0.000000 10 C 1.317228 1.358431 5.693019 9.864838 0.000000 11 C 2.201806 1.316914 5.647974 11.285032 2.085397 12 C 2.432742 3.601248 3.367173 10.032835 3.470694 13 C 3.305910 4.409357 2.975194 10.018128 4.293872 14 C 4.603982 5.896060 2.478616 10.050287 5.722236 15 C 5.734263 6.926679 3.180222 10.370871 6.775101 16 C 4.694259 6.421753 1.299494 8.886876 5.964200 17 C 6.013422 8.036892 2.302590 7.750880 7.326231 18 C 5.212030 7.342974 1.381418 6.859047 6.510118 19 C 8.191125 10.315343 6.490325 1.156906 9.021689 20 C 5.585340 7.821822 2.466975 5.385415 6.794235 21 C 6.483463 8.736073 3.729491 4.826090 7.647350 22 C 7.202639 9.446416 4.874348 3.504855 8.253445 23 C 7.133327 9.328626 5.087712 2.591600 8.087162 24 C 6.322686 8.473379 4.253274 3.507912 7.278893 25 C 5.496868 7.681024 2.874712 4.829508 6.591622 26 C 4.055364 4.388754 4.436089 11.362536 4.686243 27 C 4.435931 4.483463 5.202352 11.549750 4.812331 28 C 5.526300 5.073473 6.548388 12.868138 5.673297 29 C 6.217067 5.551868 7.214572 13.945311 6.355026 30 C 5.952561 5.471647 6.687908 13.800500 6.259773 31 C 4.938843 4.910887 5.360950 12.572979 5.474850 32 H 2.097375 2.149941 6.306039 9.547385 1.080732 33 H 3.230636 2.143583 6.153143 12.238677 3.144724 34 H 3.183365 4.948419 1.961197 8.168743 4.305832 35 H 5.087971 6.147965 3.317772 10.941567 6.150214 36 H 6.884294 8.930865 3.344343 7.699992 8.181719 37 H 6.847193 9.059590 4.065120 5.629829 8.038640 38 H 8.028120 10.253015 5.831571 3.483623 9.046538 39 H 6.587865 8.618326 4.893812 3.489406 7.420600 40 H 5.097131 7.171707 2.528033 5.643668 6.169090 41 H 4.220477 4.524282 4.955777 10.755286 4.599035 42 H 7.165180 6.279530 8.287540 14.949230 7.182988 43 H 6.744905 6.151166 7.440582 14.702860 7.030091 44 H 3.259606 3.965357 4.086844 10.966430 4.120349 45 H 2.507166 4.178441 2.754709 9.210407 3.736045 46 H 5.621558 6.933402 3.006161 9.654369 6.640441 47 H 6.627314 7.918418 3.469834 10.538796 7.732031 48 H 6.095222 6.952795 4.188059 11.338063 6.996796 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380481 1.552109 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891886 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975751 2.527326 1.506669 2.481831 17 C 7.229057 4.805540 4.827555 3.916472 4.667637 18 C 6.667979 4.391130 4.281426 3.673976 4.351638 19 C 10.330405 8.961147 8.939231 8.924433 9.274630 20 C 7.366216 5.365345 5.294163 4.938758 5.488083 21 C 8.345208 6.398596 6.530837 6.145093 6.774880 22 C 9.214906 7.475288 7.596900 7.342413 7.890612 23 C 9.213313 7.668115 7.634493 7.542101 7.939762 24 C 8.334156 6.830274 6.609487 6.601390 6.880620 25 C 7.367823 5.636516 5.356526 5.241278 5.570734 26 C 3.313420 2.514658 1.525440 2.537088 3.000437 27 C 3.711260 3.579588 2.535116 3.621903 3.666173 28 C 4.379445 4.715227 3.805638 4.765442 4.658594 29 C 4.705266 5.072306 4.346934 5.118572 5.099411 30 C 4.392316 4.384548 3.843940 4.416956 4.642279 31 C 3.702396 3.103889 2.557425 3.121708 3.620382 32 H 3.128339 4.456548 5.220772 6.623060 7.623287 33 H 1.080487 2.867040 3.580526 4.883180 5.917509 34 H 4.326787 2.644614 1.931328 2.507986 3.107132 35 H 4.933362 2.744573 2.164613 1.092171 2.154604 36 H 8.153317 5.766526 5.886878 4.952379 5.664536 37 H 8.588733 6.547035 6.816561 6.306910 7.048966 38 H 10.049033 8.333769 8.556344 8.272498 8.869303 39 H 8.581000 7.288500 6.952840 7.078239 7.223020 40 H 6.822641 5.152524 4.643032 4.617554 4.797693 41 H 3.979932 3.821845 2.729825 3.865830 3.819173 42 H 5.535999 6.119007 5.429691 6.169034 6.063387 43 H 5.047569 5.061101 4.689136 5.087621 5.353317 44 H 2.737439 1.090178 2.183710 2.824589 4.234392 45 H 3.301974 1.089541 2.177439 2.730617 4.176339 46 H 6.050610 4.215428 2.777056 2.167137 1.091028 47 H 6.849802 4.714549 3.512396 2.173208 1.092111 48 H 5.885028 4.246415 2.832498 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718351 3.028919 2.501465 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320791 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932868 3.762616 2.453798 2.418188 25 C 4.158404 3.753229 2.486498 3.719713 1.397670 26 C 3.869847 6.254717 5.768851 10.311370 6.779074 27 C 4.880528 7.249792 6.575019 10.562581 7.396989 28 C 6.130257 8.536180 7.923464 11.900635 8.774650 29 C 6.575741 8.987577 8.560701 12.938532 9.562230 30 C 5.867742 8.211915 7.964558 12.743799 9.100188 31 C 4.528023 6.853842 6.612100 11.496464 7.769603 32 H 6.742744 7.914497 7.011066 8.797994 7.081347 33 H 5.746397 7.658116 7.228180 11.255214 8.074429 34 H 2.474107 4.225378 3.211213 7.113454 3.810174 35 H 2.119766 4.262940 4.330781 9.802261 5.703117 36 H 3.490692 1.079139 2.203808 6.596903 2.931260 37 H 4.821509 2.743974 2.723855 4.582882 2.157279 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182213 5.870260 4.631731 2.672864 3.401049 40 H 3.778540 4.019624 2.684244 4.593211 2.146479 41 H 4.904319 7.156601 6.307581 9.811070 6.943509 42 H 7.639394 10.053123 9.636628 13.957820 10.632567 43 H 6.506235 8.763135 8.656879 13.628121 9.867354 44 H 3.400100 5.170502 5.022258 9.879274 6.135981 45 H 2.558896 3.944003 3.543074 8.124832 4.482525 46 H 2.770013 4.799529 4.202652 8.595192 5.103900 47 H 2.686099 4.466768 4.388923 9.434121 5.580496 48 H 3.436650 5.700035 5.408256 10.257285 6.537459 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042200 9.084500 9.045273 7.945157 6.735454 27 C 8.719938 9.630804 9.394168 8.181366 7.095176 28 C 10.100127 11.012927 10.754775 9.521495 8.457552 29 C 10.849760 11.861608 11.730232 10.552598 9.408152 30 C 10.321278 11.431537 11.461744 10.378815 9.147419 31 C 8.966270 10.098750 10.187336 9.154920 7.893488 32 H 7.840288 8.276731 8.007372 7.256793 6.763150 33 H 9.082923 10.036279 10.088829 9.190112 8.144373 34 H 5.130293 6.017337 5.859935 4.746417 3.564671 35 H 6.797620 8.066598 8.396716 7.543977 6.170920 36 H 2.929304 4.245968 5.259987 5.268299 4.272715 37 H 1.084137 2.132384 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866864 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285357 9.081957 8.713658 7.448271 6.462973 42 H 11.926877 12.928196 12.768832 11.570976 10.447659 43 H 11.040684 12.203096 12.317358 11.281468 10.017614 44 H 7.090747 8.244603 8.557817 7.787008 6.556626 45 H 5.413420 6.511697 6.812625 6.099611 4.913811 46 H 6.457855 7.445132 7.323699 6.167829 4.937693 47 H 6.776727 7.932040 8.084731 7.119874 5.808037 48 H 7.837840 8.941706 8.944290 7.835650 6.553132 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660994 5.655564 6.493319 7.263101 7.268264 33 H 3.139857 3.619030 4.026043 4.049326 3.616195 34 H 3.201536 3.615002 4.998084 5.879701 5.637723 35 H 2.758639 4.033985 4.985820 5.040572 4.088539 36 H 7.308535 8.324967 9.605882 10.026608 9.206691 37 H 8.337296 9.155006 10.520313 11.155516 10.503041 38 H 10.059582 10.651290 12.034965 12.853460 12.377004 39 H 8.172539 8.225627 9.514297 10.638465 10.605575 40 H 5.921326 6.165153 7.505912 8.506516 8.338099 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726114 3.969144 4.899069 4.952528 4.021211 45 H 3.460109 4.490122 5.708640 6.124915 5.416831 46 H 3.319197 3.651095 4.734071 5.440766 5.224086 47 H 4.011038 4.727883 5.640795 5.965556 5.414583 48 H 2.674015 3.196306 3.933209 4.245554 3.861639 31 32 33 34 35 31 C 0.000000 32 H 6.516413 0.000000 33 H 3.128581 4.158445 0.000000 34 H 4.437025 4.934833 4.911480 0.000000 35 H 2.822062 7.124882 4.814858 3.506072 0.000000 36 H 7.851684 8.718842 8.589439 5.264574 5.207350 37 H 9.126922 8.298034 9.263266 5.657343 6.806057 38 H 11.029191 9.025740 10.875289 7.038959 8.934044 39 H 9.456478 7.310606 9.459382 5.028714 8.083663 40 H 7.142024 6.411323 7.557644 2.781546 5.630644 41 H 3.363022 5.301015 4.159809 3.175949 4.518454 42 H 3.383933 8.049229 4.813670 6.931872 6.047475 43 H 2.131760 8.058623 4.140124 6.556103 4.556140 44 H 2.785532 5.155752 2.705631 3.635895 2.578563 45 H 4.092603 4.583710 3.796959 2.550770 3.021585 46 H 4.245159 7.382241 6.227231 2.679927 3.059485 47 H 4.435592 8.574525 6.848996 3.916098 2.519365 48 H 3.077747 7.890659 5.746812 3.777909 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318211 0.000000 38 H 4.710396 2.458443 0.000000 39 H 6.280026 4.949500 4.293819 0.000000 40 H 4.740671 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831839 10.124652 7.389838 5.487352 42 H 11.088053 12.237935 13.925121 11.616257 9.525935 43 H 9.708411 11.138171 13.116479 11.561493 9.251076 44 H 6.066365 7.098757 9.049576 8.302109 6.116760 45 H 4.852543 5.510578 7.327821 6.672130 4.604493 46 H 5.807932 6.890401 8.470682 6.393427 4.055704 47 H 5.354467 6.961447 8.862525 7.537807 5.147916 48 H 6.693413 8.112303 9.930222 8.103211 5.716284 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458660 5.951097 4.496240 0.000000 45 H 4.572987 7.182439 6.060074 1.771719 0.000000 46 H 3.492024 6.395890 6.057929 4.764048 4.401448 47 H 4.896170 6.880263 5.993622 4.925804 4.822361 48 H 3.557672 5.141861 4.557515 4.424709 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308879 0.0724179 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5214534233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000042 -0.000004 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1652 1462. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2791 371. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000097 -0.000000533 -0.000000536 2 9 0.000000045 -0.000000061 -0.000000135 3 9 0.000000707 0.000000841 0.000000402 4 8 0.000000126 0.000000209 0.000000117 5 7 -0.000000165 0.000000206 0.000000227 6 7 -0.000000443 0.000000184 0.000000653 7 7 -0.000000643 0.000000518 0.000000668 8 7 -0.000000010 -0.000000305 -0.000000269 9 7 -0.000000364 -0.000000204 0.000000116 10 6 -0.000000503 0.000000209 0.000000714 11 6 -0.000000350 0.000000400 0.000000564 12 6 -0.000000262 -0.000000061 0.000000141 13 6 0.000000117 0.000000066 0.000000032 14 6 0.000000146 -0.000000151 -0.000000297 15 6 0.000000556 -0.000000045 -0.000000406 16 6 0.000000098 -0.000000272 -0.000000337 17 6 -0.000000206 -0.000000591 -0.000000486 18 6 -0.000000122 -0.000000398 -0.000000355 19 6 -0.000000386 -0.000000134 -0.000000033 20 6 -0.000000185 -0.000000348 -0.000000237 21 6 -0.000000406 -0.000000537 -0.000000271 22 6 -0.000000430 -0.000000501 -0.000000186 23 6 -0.000000273 -0.000000263 -0.000000052 24 6 -0.000000066 -0.000000083 0.000000009 25 6 -0.000000037 -0.000000096 -0.000000114 26 6 0.000000275 0.000000227 0.000000104 27 6 0.000000417 0.000000483 0.000000203 28 6 0.000000567 0.000000617 0.000000247 29 6 0.000000512 0.000000526 0.000000210 30 6 0.000000362 0.000000297 0.000000034 31 6 0.000000267 0.000000144 -0.000000015 32 1 -0.000000545 0.000000457 0.000000903 33 1 -0.000000253 0.000000249 0.000000556 34 1 0.000000080 0.000000106 0.000000005 35 1 0.000000135 -0.000000263 -0.000000345 36 1 -0.000000306 -0.000000773 -0.000000611 37 1 -0.000000511 -0.000000701 -0.000000383 38 1 -0.000000603 -0.000000619 -0.000000239 39 1 0.000000027 0.000000107 0.000000082 40 1 0.000000120 0.000000026 -0.000000067 41 1 0.000000447 0.000000537 0.000000267 42 1 0.000000635 0.000000643 0.000000245 43 1 0.000000341 0.000000211 -0.000000003 44 1 -0.000000257 -0.000000138 0.000000082 45 1 -0.000000309 -0.000000123 0.000000064 46 1 0.000000564 0.000000067 -0.000000320 47 1 0.000000565 -0.000000189 -0.000000591 48 1 0.000000621 0.000000058 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000903 RMS 0.000000369 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 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= 4.55D-12 DEPred=-2.33D-11 R=-1.95D-01 Trust test=-1.95D-01 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00280 0.00316 0.00386 0.00644 0.00793 Eigenvalues --- 0.01024 0.01206 0.01462 0.01644 0.01694 Eigenvalues --- 0.01828 0.01954 0.02018 0.02122 0.02127 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02235 Eigenvalues --- 0.02240 0.02249 0.02258 0.02264 0.02278 Eigenvalues --- 0.02295 0.02304 0.02312 0.02328 0.02508 Eigenvalues --- 0.02596 0.02834 0.03307 0.03593 0.04357 Eigenvalues --- 0.04828 0.05132 0.05404 0.05488 0.05607 Eigenvalues --- 0.05745 0.06036 0.06144 0.06538 0.07086 Eigenvalues --- 0.07364 0.08259 0.09141 0.09573 0.12797 Eigenvalues --- 0.15637 0.15852 0.15921 0.15994 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16028 Eigenvalues --- 0.16035 0.16098 0.16911 0.17334 0.17690 Eigenvalues --- 0.19345 0.19933 0.21528 0.22041 0.22314 Eigenvalues --- 0.22661 0.23047 0.23400 0.23632 0.23902 Eigenvalues --- 0.24151 0.24670 0.24980 0.25001 0.25104 Eigenvalues --- 0.25335 0.25681 0.25897 0.26188 0.26996 Eigenvalues --- 0.28595 0.29015 0.29572 0.30633 0.31107 Eigenvalues --- 0.32914 0.34378 0.34479 0.34602 0.34726 Eigenvalues --- 0.34769 0.35028 0.35107 0.35373 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35633 0.35669 Eigenvalues --- 0.35881 0.35986 0.36104 0.36698 0.38125 Eigenvalues --- 0.39782 0.40361 0.40819 0.42707 0.42853 Eigenvalues --- 0.43421 0.44420 0.45898 0.46107 0.47017 Eigenvalues --- 0.47225 0.47302 0.47761 0.48052 0.48329 Eigenvalues --- 0.48451 0.49090 0.50445 0.52295 0.52531 Eigenvalues --- 0.53207 0.53982 0.55696 0.59828 0.63449 Eigenvalues --- 0.66635 1.20322 1.31350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-2.49948370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.80395997D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -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 0.000022 0.000004 NO Predicted change in Energy=-1.238309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972950 7.928206 6.664838 2 9 0 -2.016157 10.804521 2.820273 3 9 0 2.344725 9.414219 -0.075982 4 8 0 1.087821 8.427464 4.442849 5 7 0 1.127874 11.183916 5.098868 6 7 0 2.113246 10.903743 5.981222 7 7 0 2.743720 12.571467 4.596184 8 7 0 -0.486055 7.382806 6.488529 9 7 0 3.760041 4.253324 12.002153 10 6 0 3.054943 11.759010 5.639442 11 6 0 1.526717 12.177237 4.283533 12 6 0 -0.105705 10.428692 5.104397 13 6 0 -0.056826 9.192876 4.166630 14 6 0 -1.345889 8.330529 4.365785 15 6 0 -1.351027 7.105476 3.440798 16 6 0 -1.469454 7.876125 5.796974 17 6 0 -2.189801 7.236961 8.030574 18 6 0 -0.870085 7.019978 7.764928 19 6 0 2.981402 4.724912 11.288181 20 6 0 0.124257 6.439273 8.684715 21 6 0 -0.111604 6.383497 10.062085 22 6 0 0.818860 5.820893 10.917628 23 6 0 2.013442 5.307995 10.404201 24 6 0 2.264018 5.367374 9.031252 25 6 0 1.324908 5.929160 8.183012 26 6 0 0.055931 9.654895 2.717219 27 6 0 1.166440 9.314372 1.949499 28 6 0 1.262909 9.758373 0.642230 29 6 0 0.289380 10.541630 0.048761 30 6 0 -0.823596 10.889374 0.803620 31 6 0 -0.916902 10.443662 2.108420 32 1 0 3.998588 11.804273 6.164293 33 1 0 0.904310 12.576074 3.495505 34 1 0 0.953503 8.014717 5.316067 35 1 0 -2.208349 8.957939 4.130505 36 1 0 -2.739665 7.013060 8.931716 37 1 0 -1.023541 6.799221 10.475483 38 1 0 0.630505 5.783459 11.984223 39 1 0 3.191761 4.971251 8.635019 40 1 0 1.514495 5.971133 7.117725 41 1 0 1.950162 8.707145 2.381131 42 1 0 0.405457 10.868373 -0.977352 43 1 0 -1.620074 11.499989 0.395492 44 1 0 -0.926490 11.086843 4.818671 45 1 0 -0.258419 10.105048 6.133490 46 1 0 -0.459449 6.501165 3.614694 47 1 0 -2.233437 6.489530 3.626994 48 1 0 -1.363300 7.411828 2.393486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895847 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655787 4.232947 4.793050 0.000000 5 N 5.465223 3.901393 5.602824 2.833724 0.000000 6 N 5.932161 5.201290 6.241954 3.090314 1.352037 7 N 7.649805 5.378883 5.653012 4.465229 2.188366 8 N 2.552095 5.244563 7.431875 2.784458 4.357105 9 N 9.344777 12.672394 13.210576 9.039208 10.129993 10 C 7.215399 5.880036 6.218402 4.049765 2.082438 11 C 6.631130 4.071540 5.225779 3.778731 1.345561 12 C 4.111995 3.001383 5.819802 2.422203 1.446413 13 C 4.042798 2.872117 4.880184 1.404410 2.497364 14 C 2.845142 2.993077 5.875740 2.436859 3.846913 15 C 3.701614 3.809250 5.599699 2.949533 5.052507 16 C 1.736779 4.211310 7.169749 2.945723 4.263208 17 C 1.719411 6.317030 9.540368 5.003186 5.931299 18 C 2.541085 6.331339 8.806092 4.104951 5.332738 19 C 8.190891 11.560394 12.310124 8.009563 9.135748 20 C 3.986165 7.617640 9.514757 4.782759 6.031350 21 C 4.702627 8.695781 10.862745 6.098543 7.015258 22 C 6.074934 9.921746 11.666179 6.984935 7.919310 23 C 6.761098 10.196344 11.260776 6.791581 7.966005 24 C 6.291550 9.298319 9.966202 5.639240 7.112428 25 C 4.977209 7.980653 9.022009 4.504059 6.096165 26 C 5.266808 2.371879 3.619182 2.355671 3.026421 27 C 6.425763 3.620458 2.345400 2.647562 3.662678 28 C 7.587082 4.073153 1.343353 4.030717 4.681029 29 C 7.825935 3.614677 2.347564 4.941176 5.159378 30 C 6.909567 2.344417 3.603893 4.791504 4.726960 31 C 5.596052 1.358424 4.058273 3.678794 3.697548 32 H 7.992295 6.954073 6.883942 4.778992 3.124255 33 H 6.832313 3.481877 4.982734 4.259355 2.135149 34 H 4.152553 4.778167 5.741803 0.975147 3.181415 35 H 2.840389 2.272336 6.215562 3.353163 4.125904 36 H 2.455738 7.228304 10.618626 6.066310 6.858908 37 H 4.426716 8.696549 11.380547 6.595581 7.263754 38 H 6.773528 10.779326 12.711000 8.004512 8.764726 39 H 7.115395 9.744779 9.815242 5.826341 7.440510 40 H 4.916543 7.368530 8.018326 3.656579 5.603425 41 H 6.572208 4.508162 2.587091 2.252229 3.767844 42 H 8.857837 4.504469 2.586076 5.983497 6.127145 43 H 7.341158 2.553452 4.504704 5.757969 5.456452 44 H 4.192054 2.293617 6.120143 3.357229 2.075655 45 H 3.519893 3.815273 6.768394 2.735858 2.038678 46 H 4.202084 4.644708 5.474520 2.605862 5.162415 47 H 3.441680 4.395129 6.574604 3.930899 5.958363 48 H 4.593698 3.481197 4.884393 3.352521 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405760 6.398016 0.000000 9 N 9.120944 11.183595 7.630403 0.000000 10 C 1.317228 1.358431 5.693046 9.864917 0.000000 11 C 2.201807 1.316914 5.647993 11.285089 2.085397 12 C 2.432743 3.601248 3.367181 10.032857 3.470694 13 C 3.305907 4.409359 2.975198 10.018137 4.293871 14 C 4.603986 5.896062 2.478615 10.050286 5.722238 15 C 5.734263 6.926682 3.180212 10.370853 6.775101 16 C 4.694268 6.421757 1.299494 8.886876 5.964208 17 C 6.013430 8.036890 2.302590 7.750881 7.326239 18 C 5.212053 7.342993 1.381418 6.859047 6.510143 19 C 8.191181 10.315412 6.490325 1.156906 9.021762 20 C 5.585377 7.821858 2.466975 5.385415 6.794278 21 C 6.483519 8.736127 3.729495 4.826090 7.647413 22 C 7.202701 9.446481 4.874351 3.504855 8.253518 23 C 7.133379 9.328687 5.087712 2.591600 8.087227 24 C 6.322721 8.473423 4.253271 3.507912 7.278939 25 C 5.496893 7.681055 2.874708 4.829508 6.591655 26 C 4.055352 4.388748 4.436092 11.362544 4.686231 27 C 4.435914 4.483461 5.202353 11.549755 4.812316 28 C 5.526281 5.073465 6.548390 12.868143 5.673276 29 C 6.217050 5.551853 7.214574 13.945317 6.355003 30 C 5.952547 5.471628 6.687910 13.800509 6.259753 31 C 4.938832 4.910872 5.360953 12.572989 5.474834 32 H 2.097375 2.149941 6.306070 9.547479 1.080732 33 H 3.230636 2.143582 6.153157 12.238728 3.144724 34 H 3.183380 4.948442 1.961200 8.168750 4.305851 35 H 5.087975 6.147961 3.317773 10.941569 6.150214 36 H 6.884299 8.930859 3.344343 7.699995 8.181723 37 H 6.847256 9.059649 4.065128 5.629828 8.038708 38 H 8.028191 10.253090 5.831575 3.483623 9.046621 39 H 6.587890 8.618364 4.893807 3.489406 7.420638 40 H 5.097135 7.171720 2.528025 5.643668 6.169102 41 H 4.220462 4.524287 4.955779 10.755289 4.599023 42 H 7.165162 6.279514 8.287542 14.949236 7.182964 43 H 6.744892 6.151144 7.440584 14.702870 7.030070 44 H 3.259607 3.965355 4.086844 10.966447 4.120350 45 H 2.507169 4.178441 2.754718 9.210424 3.736047 46 H 5.621558 6.933410 3.006148 9.654344 6.640444 47 H 6.627316 7.918420 3.469823 10.538771 7.732033 48 H 6.095218 6.952795 4.188052 11.338045 6.996791 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380486 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891890 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975747 2.527325 1.506669 2.481832 17 C 7.229048 4.805529 4.827551 3.916471 4.667640 18 C 6.667990 4.391131 4.281428 3.673976 4.351633 19 C 10.330457 8.961167 8.939240 8.924431 9.274612 20 C 7.366242 5.365354 5.294167 4.938758 5.488073 21 C 8.345249 6.398617 6.530849 6.145097 6.774869 22 C 9.214955 7.475312 7.596912 7.342415 7.890599 23 C 9.213358 7.668132 7.634501 7.542100 7.939746 24 C 8.334188 6.830280 6.609488 6.601386 6.880605 25 C 7.367844 5.636516 5.356524 5.241273 5.570721 26 C 3.313421 2.514659 1.525440 2.537089 3.000440 27 C 3.711268 3.579588 2.535115 3.621904 3.666175 28 C 4.379450 4.715228 3.805638 4.765442 4.658596 29 C 4.705263 5.072308 4.346935 5.118572 5.099413 30 C 4.392306 4.384550 3.843941 4.416956 4.642282 31 C 3.702386 3.103892 2.557425 3.121708 3.620385 32 H 3.128339 4.456548 5.220769 6.623063 7.623287 33 H 1.080486 2.867040 3.580534 4.883180 5.917515 34 H 4.326809 2.644618 1.931328 2.507983 3.107123 35 H 4.933357 2.744575 2.164613 1.092171 2.154604 36 H 8.153303 5.766512 5.886872 4.952379 5.664541 37 H 8.588779 6.547064 6.816579 6.306918 7.048959 38 H 10.049091 8.333799 8.556361 8.272502 8.869290 39 H 8.581027 7.288500 6.952836 7.078232 7.223003 40 H 6.822648 5.152511 4.643020 4.617544 4.797681 41 H 3.979946 3.821844 2.729824 3.865831 3.819174 42 H 5.535996 6.119009 5.429691 6.169034 6.063389 43 H 5.047556 5.061104 4.689136 5.087621 5.353319 44 H 2.737436 1.090178 2.183709 2.824583 4.234389 45 H 3.301972 1.089541 2.177438 2.730621 4.176340 46 H 6.050619 4.215427 2.777057 2.167137 1.091028 47 H 6.849804 4.714549 3.512396 2.173208 1.092111 48 H 5.885031 4.246417 2.832498 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739097 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718354 3.028917 2.501466 3.717648 1.398531 22 C 5.973396 4.403678 3.772249 2.452564 2.418837 23 C 6.320791 5.198295 4.267479 1.434696 2.793822 24 C 5.540144 4.932871 3.762616 2.453798 2.418188 25 C 4.158402 3.753233 2.486498 3.719713 1.397670 26 C 3.869846 6.254714 5.768852 10.311377 6.779078 27 C 4.880528 7.249790 6.575020 10.562585 7.396991 28 C 6.130257 8.536178 7.923465 11.900639 8.774652 29 C 6.575740 8.987575 8.560702 12.938537 9.562233 30 C 5.867741 8.211912 7.964558 12.743807 9.100191 31 C 4.528023 6.853839 6.612101 11.496472 7.769607 32 H 6.742755 7.914511 7.011097 8.798081 7.081397 33 H 5.746394 7.658100 7.228185 11.255259 8.074448 34 H 2.474106 4.225376 3.211214 7.113461 3.810178 35 H 2.119766 4.262939 4.330782 9.802263 5.703118 36 H 3.490691 1.079139 2.203809 6.596906 2.931261 37 H 4.821515 2.743968 2.723856 4.582881 2.157279 38 H 6.860840 5.069333 4.645773 2.670527 3.401931 39 H 6.182210 5.870264 4.631731 2.672864 3.401050 40 H 3.778535 4.019629 2.684245 4.593211 2.146479 41 H 4.904319 7.156600 6.307582 9.811073 6.943510 42 H 7.639393 10.053121 9.636628 13.957825 10.632569 43 H 6.506234 8.763131 8.656879 13.628129 9.867358 44 H 3.400088 5.170480 5.022250 9.879288 6.135981 45 H 2.558895 3.943993 3.543075 8.124847 4.482532 46 H 2.770012 4.799532 4.202645 8.595169 5.103886 47 H 2.686099 4.466774 4.388918 9.434098 5.580483 48 H 3.436651 5.700038 5.408252 10.257268 6.537449 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042211 9.084511 9.045279 7.945156 6.735450 27 C 8.719947 9.630813 9.394171 8.181363 7.095171 28 C 10.100135 11.012935 10.754778 9.521491 8.457547 29 C 10.849770 11.861618 11.730237 10.552595 9.408147 30 C 10.321290 11.431550 11.461751 10.378814 9.147416 31 C 8.966282 10.098763 10.187344 9.154920 7.893485 32 H 7.840361 8.276817 8.007450 7.256849 6.763190 33 H 9.082955 10.036319 10.088867 9.190140 8.144390 34 H 5.130303 6.017348 5.859942 4.746417 3.564668 35 H 6.797627 8.066604 8.396718 7.543974 6.170917 36 H 2.929298 4.245965 5.259990 5.268305 4.272722 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285364 9.081964 8.713660 7.448267 6.462968 42 H 11.926886 12.928206 12.768836 11.570972 10.447654 43 H 11.040697 12.203110 12.317365 11.281467 10.017610 44 H 7.090760 8.244620 8.557828 7.787009 6.556620 45 H 5.413442 6.511720 6.812639 6.099613 4.913808 46 H 6.457839 7.445112 7.323678 6.167808 4.937676 47 H 6.776711 7.932020 8.084710 7.119856 5.808023 48 H 7.837832 8.941694 8.944275 7.835634 6.553119 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660979 5.655543 6.493291 7.263072 7.268240 33 H 3.139867 3.619054 4.026067 4.049339 3.616194 34 H 3.201536 3.615000 4.998082 5.879699 5.637723 35 H 2.758639 4.033984 4.985819 5.040571 4.088538 36 H 7.308531 8.324965 9.605879 10.026605 9.206686 37 H 8.337313 9.155021 10.520328 11.155533 10.503060 38 H 10.059598 10.651303 12.034978 12.853475 12.377022 39 H 8.172533 8.225619 9.514288 10.638456 10.605568 40 H 5.921314 6.165140 7.505899 8.506503 8.338087 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726120 3.969151 4.899078 4.952539 4.021221 45 H 3.460110 4.490120 5.708639 6.124917 5.416835 46 H 3.319200 3.651099 4.734075 5.440770 5.224090 47 H 4.011039 4.727884 5.640797 5.965557 5.414585 48 H 2.674017 3.196307 3.933210 4.245556 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516395 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934852 4.911502 0.000000 35 H 2.822062 7.124884 4.814849 3.506071 0.000000 36 H 7.851679 8.718853 8.589416 5.264572 5.207348 37 H 9.126942 8.298113 9.263301 5.657358 6.806070 38 H 11.029209 9.025839 10.875336 7.038973 8.934053 39 H 9.456473 7.310652 9.459407 5.028710 8.083657 40 H 7.142013 6.411339 7.557649 2.781532 5.630636 41 H 3.363022 5.300997 4.159838 3.175946 4.518453 42 H 3.383933 8.049198 4.813682 6.931871 6.047474 43 H 2.131760 8.058599 4.140115 6.556103 4.556139 44 H 2.785540 5.155753 2.705625 3.635895 2.578559 45 H 4.092608 4.583713 3.796956 2.550769 3.021594 46 H 4.245163 7.382243 6.227244 2.679915 3.059485 47 H 4.435595 8.574527 6.848998 3.916089 2.519365 48 H 3.077751 7.890652 5.746820 3.777900 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318195 0.000000 38 H 4.710390 2.458442 0.000000 39 H 6.280034 4.949500 4.293819 0.000000 40 H 4.740681 4.289743 4.949693 2.472886 0.000000 41 H 8.232531 8.831852 10.124663 7.389829 5.487339 42 H 11.088050 12.237951 13.925136 11.616247 9.525922 43 H 9.708405 11.138191 13.116497 11.561487 9.251064 44 H 6.066337 7.098777 9.049599 8.302106 6.116743 45 H 4.852529 5.510609 7.327851 6.672126 4.604476 46 H 5.807938 6.890389 8.470662 6.393406 4.055689 47 H 5.354477 6.961434 8.862504 7.537789 5.147906 48 H 6.693418 8.112299 9.930210 8.103192 5.716269 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458665 5.951109 4.496250 0.000000 45 H 4.572982 7.182441 6.060081 1.771719 0.000000 46 H 3.492027 6.395893 6.057933 4.764046 4.401445 47 H 4.896172 6.880264 5.993624 4.925799 4.822364 48 H 3.557672 5.141863 4.557519 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724177 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5209102937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000040 0.000005 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3093. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3609 3360. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3093. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2820 408. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 3 cycles NFock= 3 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 -0.000000104 -0.000000714 -0.000000625 2 9 0.000000123 -0.000000098 -0.000000062 3 9 0.000000683 0.000000847 0.000000408 4 8 0.000000109 0.000000157 0.000000180 5 7 -0.000000461 0.000000001 0.000000756 6 7 -0.000000488 0.000000160 0.000000033 7 7 -0.000000179 0.000000418 0.000000878 8 7 0.000000050 -0.000000121 -0.000000156 9 7 -0.000000292 -0.000000107 0.000000156 10 6 -0.000000576 0.000000597 0.000000880 11 6 -0.000000289 0.000000071 0.000000481 12 6 -0.000000170 0.000000119 0.000000225 13 6 0.000000153 0.000000112 -0.000000081 14 6 0.000000212 -0.000000041 -0.000000280 15 6 0.000000553 -0.000000068 -0.000000406 16 6 0.000000082 -0.000000304 -0.000000330 17 6 -0.000000214 -0.000000707 -0.000000481 18 6 -0.000000156 -0.000000375 -0.000000377 19 6 -0.000000565 -0.000000164 -0.000000155 20 6 -0.000000185 -0.000000385 -0.000000215 21 6 -0.000000369 -0.000000510 -0.000000262 22 6 -0.000000239 -0.000000484 -0.000000235 23 6 -0.000000229 -0.000000239 -0.000000036 24 6 -0.000000110 -0.000000138 0.000000159 25 6 -0.000000104 -0.000000173 -0.000000087 26 6 0.000000216 0.000000248 0.000000020 27 6 0.000000361 0.000000468 0.000000220 28 6 0.000000600 0.000000576 0.000000219 29 6 0.000000561 0.000000547 0.000000212 30 6 0.000000348 0.000000306 0.000000075 31 6 0.000000216 0.000000119 0.000000060 32 1 -0.000000616 0.000000464 0.000000865 33 1 -0.000000350 0.000000288 0.000000348 34 1 0.000000108 0.000000118 0.000000071 35 1 0.000000147 -0.000000201 -0.000000382 36 1 -0.000000300 -0.000000812 -0.000000618 37 1 -0.000000507 -0.000000633 -0.000000404 38 1 -0.000000563 -0.000000544 -0.000000263 39 1 -0.000000035 0.000000089 0.000000086 40 1 0.000000072 -0.000000030 -0.000000110 41 1 0.000000426 0.000000532 0.000000234 42 1 0.000000646 0.000000662 0.000000222 43 1 0.000000350 0.000000240 -0.000000006 44 1 -0.000000302 -0.000000093 -0.000000011 45 1 -0.000000336 -0.000000179 0.000000047 46 1 0.000000555 0.000000078 -0.000000321 47 1 0.000000543 -0.000000191 -0.000000581 48 1 0.000000624 0.000000095 -0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000880 RMS 0.000000375 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 0.000000085 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= -1.77D-11 DEPred=-1.24D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00280 0.00316 0.00386 0.00644 0.00793 Eigenvalues --- 0.01024 0.01206 0.01462 0.01644 0.01694 Eigenvalues --- 0.01828 0.01954 0.02018 0.02122 0.02127 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02235 Eigenvalues --- 0.02240 0.02249 0.02258 0.02264 0.02278 Eigenvalues --- 0.02295 0.02304 0.02312 0.02328 0.02508 Eigenvalues --- 0.02596 0.02834 0.03307 0.03593 0.04357 Eigenvalues --- 0.04828 0.05132 0.05404 0.05488 0.05607 Eigenvalues --- 0.05745 0.06036 0.06144 0.06538 0.07086 Eigenvalues --- 0.07364 0.08259 0.09141 0.09573 0.12797 Eigenvalues --- 0.15637 0.15852 0.15921 0.15994 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16028 Eigenvalues --- 0.16035 0.16098 0.16911 0.17334 0.17690 Eigenvalues --- 0.19345 0.19933 0.21528 0.22041 0.22314 Eigenvalues --- 0.22661 0.23047 0.23400 0.23632 0.23902 Eigenvalues --- 0.24151 0.24670 0.24980 0.25001 0.25104 Eigenvalues --- 0.25335 0.25681 0.25897 0.26188 0.26996 Eigenvalues --- 0.28595 0.29015 0.29572 0.30633 0.31107 Eigenvalues --- 0.32914 0.34378 0.34479 0.34602 0.34726 Eigenvalues --- 0.34769 0.35028 0.35107 0.35373 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35633 0.35669 Eigenvalues --- 0.35881 0.35986 0.36104 0.36698 0.38125 Eigenvalues --- 0.39782 0.40361 0.40819 0.42707 0.42853 Eigenvalues --- 0.43421 0.44420 0.45898 0.46107 0.47017 Eigenvalues --- 0.47225 0.47302 0.47761 0.48052 0.48329 Eigenvalues --- 0.48451 0.49090 0.50445 0.52295 0.52531 Eigenvalues --- 0.53207 0.53982 0.55696 0.59828 0.63449 Eigenvalues --- 0.66635 1.20322 1.31350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.72697416D-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= 2.80396000D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 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-3.12467 D102 0.01280 0.00000 0.00000 0.00000 0.00000 0.01280 D103 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 -0.00000 -0.00000 -0.01441 D106 3.12376 -0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D111 0.00492 0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 0.00000 0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-6.977033D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972969 7.928132 6.664805 2 9 0 -2.016159 10.804531 2.820288 3 9 0 2.344712 9.414242 -0.075991 4 8 0 1.087812 8.427450 4.442838 5 7 0 1.127881 11.183883 5.098892 6 7 0 2.113228 10.903698 5.981269 7 7 0 2.743756 12.571412 4.596244 8 7 0 -0.486058 7.382801 6.488515 9 7 0 3.760075 4.253428 12.002171 10 6 0 3.054943 11.758956 5.639513 11 6 0 1.526758 12.177193 4.283561 12 6 0 -0.105710 10.428678 5.104399 13 6 0 -0.056833 9.192867 4.166623 14 6 0 -1.345899 8.330522 4.365772 15 6 0 -1.351042 7.105480 3.440770 16 6 0 -1.469463 7.876101 5.796955 17 6 0 -2.189814 7.236898 8.030543 18 6 0 -0.870091 7.019954 7.764907 19 6 0 2.981427 4.724991 11.288191 20 6 0 0.124259 6.439273 8.684702 21 6 0 -0.111576 6.383570 10.062079 22 6 0 0.818897 5.820991 10.917631 23 6 0 2.013458 5.308045 10.404203 24 6 0 2.264006 5.367351 9.031246 25 6 0 1.324889 5.929114 8.182998 26 6 0 0.055924 9.654898 2.717216 27 6 0 1.166429 9.314378 1.949491 28 6 0 1.262899 9.758393 0.642226 29 6 0 0.289373 10.541662 0.048768 30 6 0 -0.823601 10.889402 0.803633 31 6 0 -0.916907 10.443676 2.108428 32 1 0 3.998574 11.804209 6.164389 33 1 0 0.904376 12.576034 3.495514 34 1 0 0.953497 8.014708 5.316059 35 1 0 -2.208356 8.957938 4.130499 36 1 0 -2.739679 7.012972 8.931679 37 1 0 -1.023494 6.799336 10.475474 38 1 0 0.630566 5.783616 11.984232 39 1 0 3.191734 4.971192 8.635013 40 1 0 1.514454 5.971033 7.117705 41 1 0 1.950150 8.707142 2.381115 42 1 0 0.405450 10.868417 -0.977341 43 1 0 -1.620076 11.500026 0.395513 44 1 0 -0.926481 11.086842 4.818664 45 1 0 -0.258444 10.105029 6.133487 46 1 0 -0.459466 6.501165 3.614656 47 1 0 -2.233454 6.489535 3.626959 48 1 0 -1.363315 7.411846 2.393462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895862 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655792 4.232944 4.793055 0.000000 5 N 5.465250 3.901401 5.602832 2.833713 0.000000 6 N 5.932168 5.201295 6.241992 3.090315 1.352036 7 N 7.649833 5.378911 5.653029 4.465210 2.188366 8 N 2.552095 5.244553 7.431874 2.784449 4.357071 9 N 9.344774 12.672364 13.210574 9.039191 10.129902 10 C 7.215411 5.880054 6.218448 4.049761 2.082438 11 C 6.631168 4.071564 5.225767 3.778705 1.345561 12 C 4.112028 3.001374 5.819801 2.422203 1.446413 13 C 4.042810 2.872114 4.880185 1.404410 2.497362 14 C 2.845141 2.993074 5.875739 2.436859 3.846910 15 C 3.701595 3.809246 5.599695 2.949535 5.052504 16 C 1.736779 4.211310 7.169749 2.945721 4.263204 17 C 1.719412 6.317034 9.540370 5.003187 5.931303 18 C 2.541084 6.331331 8.806092 4.104945 5.332713 19 C 8.190888 11.560366 12.310123 8.009548 9.135663 20 C 3.986164 7.617625 9.514757 4.782750 6.031302 21 C 4.702628 8.695739 10.862725 6.098512 7.015160 22 C 6.074934 9.921703 11.666160 6.984905 7.919204 23 C 6.761095 10.196320 11.260775 6.791567 7.965930 24 C 6.291546 9.298319 9.966224 5.639249 7.112399 25 C 4.977204 7.980661 9.022032 4.504075 6.096155 26 C 5.266817 2.371879 3.619181 2.355672 3.026428 27 C 6.425767 3.620457 2.345400 2.647565 3.662686 28 C 7.587086 4.073153 1.343352 4.030721 4.681039 29 C 7.825941 3.614678 2.347564 4.941178 5.159389 30 C 6.909576 2.344417 3.603893 4.791505 4.726971 31 C 5.596063 1.358424 4.058273 3.678794 3.697558 32 H 7.992297 6.954091 6.884006 4.778993 3.124255 33 H 6.832364 3.481907 4.982684 4.259321 2.135149 34 H 4.152559 4.778163 5.741810 0.975147 3.181389 35 H 2.840394 2.272333 6.215562 3.353162 4.125905 36 H 2.455740 7.228313 10.618628 6.066311 6.858919 37 H 4.426717 8.696484 11.380508 6.595534 7.263628 38 H 6.773530 10.779268 12.710969 8.004471 8.764594 39 H 7.115390 9.744795 9.815281 5.826367 7.440509 40 H 4.916535 7.368563 8.018372 3.656627 5.603467 41 H 6.572210 4.508161 2.587091 2.252233 3.767849 42 H 8.857842 4.504470 2.586076 5.983500 6.127155 43 H 7.341169 2.553454 4.504704 5.757970 5.456463 44 H 4.192112 2.293601 6.120126 3.357229 2.075655 45 H 3.519919 3.815253 6.768399 2.735867 2.038677 46 H 4.202063 4.644704 5.474515 2.605865 5.162410 47 H 3.441649 4.395125 6.574600 3.930901 5.958361 48 H 4.593681 3.481192 4.884389 3.352524 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257682 0.000000 8 N 4.405712 6.397974 0.000000 9 N 9.120826 11.183449 7.630401 0.000000 10 C 1.317228 1.358431 5.692998 9.864765 0.000000 11 C 2.201806 1.316914 5.647959 11.284977 2.085397 12 C 2.432742 3.601248 3.367166 10.032810 3.470694 13 C 3.305911 4.409358 2.975190 10.018116 4.293875 14 C 4.603979 5.896062 2.478617 10.050287 5.722236 15 C 5.734262 6.926681 3.180229 10.370888 6.775103 16 C 4.694251 6.421750 1.299494 8.886874 5.964193 17 C 6.013412 8.036888 2.302590 7.750878 7.326220 18 C 5.212007 7.342956 1.381418 6.859046 6.510094 19 C 8.191070 10.315279 6.490324 1.156906 9.021620 20 C 5.585305 7.821789 2.466975 5.385414 6.794196 21 C 6.483388 8.735998 3.729485 4.826090 7.647267 22 C 7.202560 9.446333 4.874344 3.504855 8.253354 23 C 7.133276 9.328570 5.087711 2.591600 8.087101 24 C 6.322676 8.473364 4.253278 3.507911 7.278876 25 C 5.496869 7.681023 2.874718 4.829507 6.591620 26 C 4.055372 4.388763 4.436086 11.362526 4.686256 27 C 4.435944 4.483473 5.202350 11.549745 4.812350 28 C 5.526315 5.073487 6.548388 12.868134 5.673319 29 C 6.217079 5.551884 7.214571 13.945304 6.355046 30 C 5.952569 5.471662 6.687905 13.800489 6.259789 31 C 4.938849 4.910900 5.360946 12.572966 5.474862 32 H 2.097375 2.149941 6.306016 9.547297 1.080732 33 H 3.230636 2.143583 6.153131 12.238628 3.144724 34 H 3.183353 4.948405 1.961194 8.168734 4.305820 35 H 5.087968 6.147969 3.317771 10.941564 6.150215 36 H 6.884285 8.930863 3.344343 7.699988 8.181709 37 H 6.847094 9.059491 4.065108 5.629830 8.038532 38 H 8.028019 10.252908 5.831564 3.483622 9.046422 39 H 6.587880 8.618334 4.893819 3.489405 7.420611 40 H 5.097176 7.171747 2.528046 5.643668 6.169133 41 H 4.220492 4.524288 4.955777 10.755284 4.599053 42 H 7.165193 6.279547 8.287539 14.949225 7.183010 43 H 6.744912 6.151182 7.440579 14.702848 7.030106 44 H 3.259605 3.965357 4.086844 10.966409 4.120348 45 H 2.507163 4.178440 2.754701 9.210385 3.736042 46 H 5.621557 6.933401 3.006170 9.654390 6.640443 47 H 6.627311 7.918419 3.469845 10.538821 7.732032 48 H 6.095223 6.952798 4.188065 11.338079 6.996801 11 12 13 14 15 11 C 0.000000 12 C 2.529038 0.000000 13 C 3.380479 1.552109 0.000000 14 C 4.801645 2.546743 1.563646 0.000000 15 C 5.891885 3.919459 2.561059 1.535051 0.000000 16 C 5.455923 2.975753 2.527326 1.506669 2.481832 17 C 7.229059 4.805546 4.827556 3.916473 4.667637 18 C 6.667966 4.391125 4.281423 3.673977 4.351643 19 C 10.330355 8.961125 8.939221 8.924433 9.274645 20 C 7.366191 5.365334 5.294158 4.938759 5.488093 21 C 8.345147 6.398556 6.530815 6.145087 6.774892 22 C 9.214839 7.475249 7.596878 7.342407 7.890628 23 C 9.213269 7.668095 7.634484 7.542102 7.939776 24 C 8.334146 6.830279 6.609495 6.601397 6.880632 25 C 7.367825 5.636529 5.356538 5.241286 5.570742 26 C 3.313421 2.514657 1.525440 2.537087 3.000436 27 C 3.711258 3.579588 2.535116 3.621902 3.666170 28 C 4.379445 4.715226 3.805639 4.765441 4.658592 29 C 4.705268 5.072303 4.346934 5.118571 5.099410 30 C 4.392322 4.384543 3.843939 4.416956 4.642279 31 C 3.702402 3.103885 2.557424 3.121707 3.620381 32 H 3.128339 4.456547 5.220776 6.623060 7.623290 33 H 1.080487 2.867040 3.580521 4.883181 5.917505 34 H 4.326772 2.644611 1.931328 2.507988 3.107138 35 H 4.933367 2.744572 2.164613 1.092171 2.154604 36 H 8.153322 5.766534 5.886880 4.952380 5.664535 37 H 8.588650 6.546976 6.816525 6.306896 7.048977 38 H 10.048946 8.333715 8.556314 8.272489 8.869320 39 H 8.581010 7.288520 6.952858 7.078250 7.223030 40 H 6.822679 5.152565 4.643063 4.617569 4.797696 41 H 3.979926 3.821848 2.729826 3.865830 3.819170 42 H 5.536001 6.119004 5.429690 6.169034 6.063386 43 H 5.047577 5.061096 4.689135 5.087621 5.353317 44 H 2.737440 1.090178 2.183709 2.824593 4.234394 45 H 3.301974 1.089540 2.177439 2.730614 4.176338 46 H 6.050605 4.215428 2.777056 2.167137 1.091028 47 H 6.849801 4.714549 3.512395 2.173208 1.092111 48 H 5.885026 4.246413 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432366 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739095 6.607850 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718346 3.028924 2.501465 3.717648 1.398531 22 C 5.973390 4.403682 3.772249 2.452563 2.418836 23 C 6.320790 5.198291 4.267478 1.434696 2.793821 24 C 5.540149 4.932862 3.762615 2.453797 2.418187 25 C 4.158408 3.753222 2.486497 3.719712 1.397670 26 C 3.869847 6.254719 5.768849 10.311361 6.779070 27 C 4.880527 7.249793 6.575018 10.562576 7.396987 28 C 6.130257 8.536181 7.923463 11.900632 8.774649 29 C 6.575741 8.987578 8.560700 12.938526 9.562228 30 C 5.867741 8.211916 7.964555 12.743790 9.100183 31 C 4.528023 6.853843 6.612096 11.496452 7.769597 32 H 6.742735 7.914481 7.011038 8.797913 7.081302 33 H 5.746400 7.658124 7.228172 11.255169 8.074409 34 H 2.474108 4.225378 3.211210 7.113446 3.810169 35 H 2.119767 4.262941 4.330781 9.802258 5.703116 36 H 3.490693 1.079139 2.203807 6.596899 2.931257 37 H 4.821499 2.743984 2.723853 4.582883 2.157278 38 H 6.860831 5.069342 4.645772 2.670526 3.401931 39 H 6.182218 5.870253 4.631731 2.672863 3.401049 40 H 3.778548 4.019613 2.684243 4.593211 2.146479 41 H 4.904319 7.156602 6.307581 9.811069 6.943509 42 H 7.639393 10.053124 9.636626 13.957816 10.632565 43 H 6.506235 8.763136 8.656875 13.628110 9.867349 44 H 3.400109 5.170517 5.022261 9.879255 6.135976 45 H 2.558895 3.944007 3.543068 8.124811 4.482513 46 H 2.770012 4.799528 4.202659 8.595213 5.103913 47 H 2.686099 4.466768 4.388932 9.434145 5.580511 48 H 3.436650 5.700035 5.408260 10.257300 6.537467 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042179 9.084480 9.045266 7.945165 6.735466 27 C 8.719921 9.630788 9.394164 8.181379 7.095191 28 C 10.100110 11.012911 10.754772 9.521508 8.457568 29 C 10.849741 11.861589 11.730228 10.552610 9.408165 30 C 10.321256 11.431516 11.461736 10.378824 9.147431 31 C 8.966247 10.098727 10.187326 9.154927 7.893498 32 H 7.840195 8.276627 8.007300 7.256772 6.763144 33 H 9.082870 10.036221 10.088791 9.190105 8.144377 34 H 5.130273 6.017318 5.859928 4.746425 3.564684 35 H 6.797610 8.066589 8.396713 7.543982 6.170927 36 H 2.929314 4.245974 5.259983 5.268287 4.272703 37 H 1.084137 2.132386 3.384096 3.865751 3.395237 38 H 2.146017 1.083745 2.152916 3.400225 3.866864 39 H 3.865641 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285343 9.081944 8.713657 7.448285 6.462990 42 H 11.926858 12.928178 12.768828 11.570988 10.447673 43 H 11.040661 12.203073 12.317349 11.281475 10.017624 44 H 7.090715 8.244570 8.557802 7.787017 6.556643 45 H 5.413378 6.511657 6.812607 6.099619 4.913828 46 H 6.457872 7.445152 7.323717 6.167842 4.937703 47 H 6.776752 7.932068 8.084752 7.119885 5.808043 48 H 7.837850 8.941719 8.944303 7.835662 6.553142 26 27 28 29 30 26 C 0.000000 27 C 1.392328 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821606 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.661009 5.655588 6.493348 7.263127 7.268284 33 H 3.139849 3.619014 4.026027 4.049315 3.616193 34 H 3.201537 3.615005 4.998087 5.879703 5.637724 35 H 2.758639 4.033984 4.985819 5.040571 4.088538 36 H 7.308537 8.324969 9.605883 10.026610 9.206693 37 H 8.337262 9.154976 10.520283 11.155483 10.503004 38 H 10.059553 10.651266 12.034940 12.853431 12.376972 39 H 8.172559 8.225651 9.514323 10.638488 10.605595 40 H 5.921357 6.165186 7.505944 8.506547 8.338127 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726108 3.969138 4.899060 4.952517 4.021199 45 H 3.460108 4.490125 5.708641 6.124912 5.416825 46 H 3.319195 3.651093 4.734070 5.440766 5.224086 47 H 4.011036 4.727880 5.640793 5.965554 5.414581 48 H 2.674012 3.196302 3.933206 4.245552 3.861638 31 32 33 34 35 31 C 0.000000 32 H 6.516427 0.000000 33 H 3.128582 4.158446 0.000000 34 H 4.437025 4.934823 4.911465 0.000000 35 H 2.822061 7.124883 4.814865 3.506074 0.000000 36 H 7.851686 8.718825 8.589452 5.264574 5.207353 37 H 9.126885 8.297914 9.263193 5.657313 6.806039 38 H 11.029158 9.025608 10.875212 7.038934 8.934031 39 H 9.456496 7.310616 9.459391 5.028733 8.083673 40 H 7.142052 6.411366 7.557678 2.781584 5.630659 41 H 3.363022 5.301040 4.159790 3.175953 4.518453 42 H 3.383933 8.049258 4.813659 6.931875 6.047474 43 H 2.131760 8.058641 4.140128 6.556103 4.556139 44 H 2.785522 5.155750 2.705633 3.635894 2.578567 45 H 4.092597 4.583707 3.796961 2.550771 3.021579 46 H 4.245159 7.382245 6.227222 2.679935 3.059485 47 H 4.435591 8.574526 6.848994 3.916104 2.519365 48 H 3.077746 7.890666 5.746806 3.777915 2.474226 36 37 38 39 40 36 H 0.000000 37 H 2.318240 0.000000 38 H 4.710409 2.458445 0.000000 39 H 6.280011 4.949500 4.293818 0.000000 40 H 4.740653 4.289741 4.949694 2.472888 0.000000 41 H 8.232533 8.831813 10.124631 7.389865 5.487386 42 H 11.088055 12.237902 13.925094 11.616281 9.525966 43 H 9.708413 11.138133 13.116445 11.561512 9.251103 44 H 6.066383 7.098705 9.049528 8.302132 6.116801 45 H 4.852549 5.510513 7.327767 6.672154 4.604539 46 H 5.807930 6.890417 8.470705 6.393439 4.055706 47 H 5.354466 6.961475 8.862558 7.537814 5.147909 48 H 6.693412 8.112310 9.930235 8.103224 5.716290 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458657 5.951085 4.496227 0.000000 45 H 4.572993 7.182436 6.060066 1.771719 0.000000 46 H 3.492021 6.395890 6.057930 4.764050 4.401450 47 H 4.896167 6.880261 5.993621 4.925807 4.822360 48 H 3.557667 5.141859 4.557515 4.424706 4.739385 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308876 0.0724182 0.0653932 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5221146087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000094 -0.000006 -0.000005 Rot= 1.000000 -0.000000 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3546 3335. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2811 2692. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000134 -0.000000442 -0.000000454 2 9 -0.000000034 -0.000000015 -0.000000308 3 9 0.000000777 0.000000807 0.000000339 4 8 0.000000289 0.000000321 -0.000000062 5 7 0.000000012 0.000000181 -0.000000372 6 7 -0.000000466 0.000000619 0.000001501 7 7 -0.000000743 0.000000413 0.000000522 8 7 -0.000000047 -0.000000267 -0.000000377 9 7 -0.000000424 -0.000000263 0.000000090 10 6 -0.000000311 -0.000000177 0.000000419 11 6 -0.000000641 0.000000729 0.000000825 12 6 -0.000000233 -0.000000266 -0.000000069 13 6 -0.000000055 0.000000017 0.000000196 14 6 0.000000176 -0.000000326 -0.000000248 15 6 0.000000415 -0.000000017 -0.000000390 16 6 -0.000000028 -0.000000249 -0.000000321 17 6 -0.000000182 -0.000000474 -0.000000609 18 6 -0.000000139 -0.000000472 -0.000000225 19 6 -0.000000296 -0.000000044 -0.000000007 20 6 -0.000000211 -0.000000271 -0.000000293 21 6 -0.000000397 -0.000000507 -0.000000222 22 6 -0.000000583 -0.000000489 -0.000000188 23 6 -0.000000254 -0.000000341 0.000000013 24 6 -0.000000090 0.000000008 -0.000000136 25 6 0.000000174 -0.000000167 -0.000000159 26 6 0.000000384 0.000000160 0.000000138 27 6 0.000000510 0.000000447 0.000000183 28 6 0.000000451 0.000000674 0.000000384 29 6 0.000000486 0.000000503 0.000000132 30 6 0.000000386 0.000000310 0.000000046 31 6 0.000000236 0.000000234 -0.000000116 32 1 -0.000000526 0.000000446 0.000000887 33 1 -0.000000174 0.000000285 0.000000690 34 1 0.000000069 0.000000068 -0.000000017 35 1 0.000000127 -0.000000322 -0.000000240 36 1 -0.000000333 -0.000000770 -0.000000628 37 1 -0.000000522 -0.000000781 -0.000000327 38 1 -0.000000660 -0.000000644 -0.000000203 39 1 0.000000080 0.000000097 0.000000044 40 1 0.000000166 0.000000019 -0.000000019 41 1 0.000000463 0.000000534 0.000000316 42 1 0.000000629 0.000000634 0.000000283 43 1 0.000000324 0.000000204 0.000000012 44 1 -0.000000204 -0.000000190 0.000000236 45 1 -0.000000314 -0.000000073 0.000000079 46 1 0.000000601 0.000000050 -0.000000324 47 1 0.000000624 -0.000000180 -0.000000614 48 1 0.000000622 -0.000000014 -0.000000406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001501 RMS 0.000000400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000616 RMS 0.000000121 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= 9.55D-12 DEPred=-6.98D-11 R=-1.37D-01 Trust test=-1.37D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00280 0.00316 0.00386 0.00644 0.00793 Eigenvalues --- 0.01024 0.01206 0.01462 0.01644 0.01694 Eigenvalues --- 0.01828 0.01954 0.02018 0.02122 0.02127 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02235 Eigenvalues --- 0.02240 0.02249 0.02258 0.02264 0.02278 Eigenvalues --- 0.02295 0.02304 0.02312 0.02328 0.02508 Eigenvalues --- 0.02596 0.02834 0.03307 0.03593 0.04357 Eigenvalues --- 0.04828 0.05132 0.05404 0.05488 0.05607 Eigenvalues --- 0.05745 0.06036 0.06144 0.06538 0.07086 Eigenvalues --- 0.07364 0.08259 0.09141 0.09573 0.12797 Eigenvalues --- 0.15637 0.15852 0.15921 0.15994 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16028 Eigenvalues --- 0.16035 0.16098 0.16911 0.17334 0.17690 Eigenvalues --- 0.19345 0.19933 0.21528 0.22041 0.22314 Eigenvalues --- 0.22661 0.23047 0.23400 0.23632 0.23902 Eigenvalues --- 0.24151 0.24670 0.24980 0.25001 0.25104 Eigenvalues --- 0.25335 0.25681 0.25897 0.26188 0.26996 Eigenvalues --- 0.28595 0.29015 0.29572 0.30633 0.31107 Eigenvalues --- 0.32914 0.34378 0.34479 0.34602 0.34726 Eigenvalues --- 0.34769 0.35028 0.35107 0.35373 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35633 0.35669 Eigenvalues --- 0.35881 0.35986 0.36104 0.36698 0.38125 Eigenvalues --- 0.39782 0.40361 0.40819 0.42707 0.42853 Eigenvalues --- 0.43421 0.44420 0.45898 0.46107 0.47017 Eigenvalues --- 0.47225 0.47302 0.47761 0.48052 0.48329 Eigenvalues --- 0.48451 0.49090 0.50445 0.52295 0.52531 Eigenvalues --- 0.53207 0.53982 0.55696 0.59828 0.63449 Eigenvalues --- 0.66635 1.20322 1.31350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.78037182D-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: 0.47626 0.52374 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 -0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 0.00000 2.65395 R6 1.84276 -0.00000 -0.00000 0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 -0.00000 0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 -0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 -0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 -0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 -0.00000 0.00000 -0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 -0.00000 0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 -0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 -0.00000 0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 -0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 -0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 -0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 0.00000 2.61401 R48 2.62492 -0.00000 -0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 0.00000 -0.00000 0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10699 -0.00000 0.00000 -0.00000 0.00000 2.10699 A5 2.26603 -0.00000 -0.00000 0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 0.00000 0.00000 -0.00000 0.00000 1.78750 A8 1.96173 -0.00000 0.00000 -0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 -0.00000 -0.00000 0.00000 -0.00000 2.20805 A15 1.96770 0.00000 0.00000 -0.00000 0.00000 1.96770 A16 1.90275 -0.00000 -0.00000 0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 -0.00000 0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92415 A19 1.91619 -0.00000 -0.00000 0.00000 -0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 -0.00000 -0.00000 1.89795 A21 1.91854 -0.00000 -0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 0.00000 -0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 -0.00000 -0.00000 0.00000 -0.00000 1.91367 A25 1.91266 0.00000 0.00000 0.00000 0.00000 1.91266 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 0.00000 0.00000 0.00000 0.00000 1.94565 A28 1.93363 0.00000 -0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 -0.00000 0.00000 0.00000 0.00000 1.88257 A30 1.90861 -0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 -0.00000 -0.00000 1.88928 A33 1.92118 -0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 -0.00000 -0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 0.00000 -0.00000 1.89405 A38 1.88901 -0.00000 -0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 -0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A43 2.11136 -0.00000 -0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 -0.00000 0.00000 -0.00000 0.00000 2.24314 A45 1.99026 -0.00000 -0.00000 0.00000 -0.00000 1.99026 A46 2.08586 0.00000 -0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 -0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 -0.00000 0.00000 -0.00000 0.00000 2.11367 A49 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 -0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 -0.00000 0.00000 2.09684 A53 2.07811 -0.00000 -0.00000 0.00000 -0.00000 2.07811 A54 2.09074 -0.00000 0.00000 0.00000 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D116 3.14044 0.00000 0.00000 -0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 -0.00000 0.00000 -0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D123 -0.00393 0.00000 -0.00000 0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 -0.00000 0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.494780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972959 7.928171 6.664823 2 9 0 -2.016158 10.804526 2.820278 3 9 0 2.344720 9.414230 -0.075985 4 8 0 1.087816 8.427458 4.442844 5 7 0 1.127876 11.183901 5.098880 6 7 0 2.113236 10.903723 5.981245 7 7 0 2.743736 12.571441 4.596212 8 7 0 -0.486057 7.382804 6.488523 9 7 0 3.760057 4.253372 12.002161 10 6 0 3.054943 11.758984 5.639475 11 6 0 1.526735 12.177217 4.283546 12 6 0 -0.105708 10.428686 5.104399 13 6 0 -0.056830 9.192872 4.166627 14 6 0 -1.345894 8.330525 4.365779 15 6 0 -1.351034 7.105477 3.440785 16 6 0 -1.469458 7.876114 5.796965 17 6 0 -2.189807 7.236932 8.030560 18 6 0 -0.870088 7.019967 7.764918 19 6 0 2.981415 4.724949 11.288185 20 6 0 0.124258 6.439273 8.684708 21 6 0 -0.111590 6.383533 10.062082 22 6 0 0.818879 5.820941 10.917629 23 6 0 2.013450 5.308019 10.404201 24 6 0 2.264012 5.367361 9.031249 25 6 0 1.324898 5.929136 8.183004 26 6 0 0.055928 9.654896 2.717218 27 6 0 1.166435 9.314375 1.949496 28 6 0 1.262905 9.758382 0.642229 29 6 0 0.289378 10.541645 0.048765 30 6 0 -0.823597 10.889388 0.803626 31 6 0 -0.916904 10.443669 2.108424 32 1 0 3.998581 11.804243 6.164338 33 1 0 0.904339 12.576056 3.495510 34 1 0 0.953500 8.014713 5.316063 35 1 0 -2.208353 8.957938 4.130502 36 1 0 -2.739672 7.013019 8.931699 37 1 0 -1.023517 6.799278 10.475479 38 1 0 0.630536 5.783536 11.984227 39 1 0 3.191747 4.971220 8.635015 40 1 0 1.514474 5.971082 7.117715 41 1 0 1.950156 8.707143 2.381125 42 1 0 0.405456 10.868394 -0.977346 43 1 0 -1.620074 11.500007 0.395501 44 1 0 -0.926486 11.086842 4.818669 45 1 0 -0.258431 10.105039 6.133489 46 1 0 -0.459457 6.501165 3.614677 47 1 0 -2.233445 6.489531 3.626978 48 1 0 -1.363307 7.411836 2.393475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895856 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655789 4.232946 4.793052 0.000000 5 N 5.465235 3.901398 5.602827 2.833719 0.000000 6 N 5.932164 5.201293 6.241972 3.090316 1.352036 7 N 7.649817 5.378896 5.653019 4.465220 2.188366 8 N 2.552095 5.244560 7.431874 2.784453 4.357089 9 N 9.344776 12.672381 13.210573 9.039200 10.129950 10 C 7.215404 5.880045 6.218422 4.049763 2.082438 11 C 6.631147 4.071551 5.225774 3.778719 1.345561 12 C 4.112009 3.001380 5.819802 2.422203 1.446413 13 C 4.042803 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993077 5.875740 2.436859 3.846912 15 C 3.701606 3.809249 5.599697 2.949533 5.052506 16 C 1.736779 4.211311 7.169749 2.945722 4.263206 17 C 1.719412 6.317034 9.540369 5.003186 5.931301 18 C 2.541085 6.331337 8.806092 4.104948 5.332726 19 C 8.190889 11.560382 12.310122 8.009555 9.135708 20 C 3.986164 7.617634 9.514756 4.782754 6.031327 21 C 4.702628 8.695762 10.862734 6.098528 7.015211 22 C 6.074934 9.921726 11.666168 6.984920 7.919259 23 C 6.761096 10.196334 11.260774 6.791575 7.965969 24 C 6.291548 9.298321 9.966211 5.639245 7.112416 25 C 4.977207 7.980659 9.022019 4.504067 6.096162 26 C 5.266813 2.371879 3.619182 2.355671 3.026424 27 C 6.425765 3.620458 2.345400 2.647563 3.662682 28 C 7.587085 4.073153 1.343353 4.030718 4.681033 29 C 7.825938 3.614677 2.347564 4.941176 5.159383 30 C 6.909572 2.344417 3.603893 4.791504 4.726965 31 C 5.596058 1.358424 4.058273 3.678794 3.697553 32 H 7.992295 6.954082 6.883970 4.778992 3.124255 33 H 6.832336 3.481890 4.982712 4.259339 2.135149 34 H 4.152555 4.778166 5.741805 0.975147 3.181404 35 H 2.840391 2.272336 6.215562 3.353162 4.125905 36 H 2.455739 7.228309 10.618626 6.066310 6.858913 37 H 4.426717 8.696519 11.380527 6.595558 7.263692 38 H 6.773529 10.779299 12.710983 8.004492 8.764662 39 H 7.115393 9.744788 9.815260 5.826354 7.440512 40 H 4.916539 7.368548 8.018347 3.656604 5.603448 41 H 6.572209 4.508162 2.587091 2.252230 3.767846 42 H 8.857841 4.504470 2.586076 5.983498 6.127150 43 H 7.341165 2.553453 4.504704 5.757969 5.456457 44 H 4.192080 2.293611 6.120136 3.357229 2.075655 45 H 3.519905 3.815266 6.768396 2.735862 2.038677 46 H 4.202075 4.644707 5.474518 2.605863 5.162412 47 H 3.441666 4.395129 6.574602 3.930900 5.958362 48 H 4.593691 3.481196 4.884392 3.352523 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405738 6.397996 0.000000 9 N 9.120889 11.183526 7.630402 0.000000 10 C 1.317228 1.358431 5.693023 9.864845 0.000000 11 C 2.201806 1.316914 5.647977 11.285036 2.085397 12 C 2.432742 3.601248 3.367174 10.032834 3.470694 13 C 3.305909 4.409359 2.975194 10.018127 4.293873 14 C 4.603983 5.896061 2.478616 10.050286 5.722237 15 C 5.734263 6.926681 3.180220 10.370869 6.775101 16 C 4.694260 6.421753 1.299494 8.886875 5.964201 17 C 6.013421 8.036889 2.302590 7.750879 7.326230 18 C 5.212032 7.342975 1.381418 6.859046 6.510120 19 C 8.191129 10.315349 6.490324 1.156906 9.021695 20 C 5.585343 7.821826 2.466975 5.385415 6.794239 21 C 6.483456 8.736065 3.729490 4.826090 7.647343 22 C 7.202633 9.446410 4.874347 3.504855 8.253439 23 C 7.133331 9.328632 5.087712 2.591600 8.087168 24 C 6.322701 8.473397 4.253274 3.507912 7.278911 25 C 5.496884 7.681041 2.874713 4.829508 6.591640 26 C 4.055362 4.388754 4.436090 11.362535 4.686242 27 C 4.435929 4.483466 5.202351 11.549749 4.812331 28 C 5.526297 5.073474 6.548388 12.868137 5.673295 29 C 6.217064 5.551866 7.214573 13.945310 6.355022 30 C 5.952557 5.471643 6.687908 13.800499 6.259769 31 C 4.938840 4.910884 5.360951 12.572978 5.474846 32 H 2.097375 2.149941 6.306044 9.547393 1.080732 33 H 3.230636 2.143583 6.153145 12.238681 3.144724 34 H 3.183369 4.948425 1.961197 8.168742 4.305837 35 H 5.087972 6.147965 3.317772 10.941566 6.150214 36 H 6.884292 8.930860 3.344343 7.699991 8.181716 37 H 6.847177 9.059572 4.065118 5.629829 8.038623 38 H 8.028108 10.253002 5.831570 3.483623 9.046525 39 H 6.587888 8.618353 4.893813 3.489406 7.420628 40 H 5.097158 7.171736 2.528036 5.643668 6.169120 41 H 4.220477 4.524287 4.955777 10.755285 4.599036 42 H 7.165177 6.279528 8.287541 14.949230 7.182984 43 H 6.744901 6.151160 7.440582 14.702859 7.030086 44 H 3.259606 3.965356 4.086843 10.966429 4.120349 45 H 2.507166 4.178440 2.754710 9.210405 3.736044 46 H 5.621558 6.933405 3.006158 9.654365 6.640443 47 H 6.627315 7.918420 3.469833 10.538794 7.732032 48 H 6.095221 6.952796 4.188058 11.338060 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380483 1.552109 0.000000 14 C 4.801645 2.546743 1.563646 0.000000 15 C 5.891888 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975750 2.527325 1.506669 2.481832 17 C 7.229053 4.805536 4.827553 3.916472 4.667639 18 C 6.667978 4.391128 4.281425 3.673976 4.351637 19 C 10.330409 8.961147 8.939231 8.924432 9.274627 20 C 7.366218 5.365344 5.294163 4.938758 5.488082 21 C 8.345199 6.398587 6.530832 6.145092 6.774880 22 C 9.214899 7.475281 7.596895 7.342411 7.890612 23 C 9.213316 7.668114 7.634493 7.542101 7.939759 24 C 8.334170 6.830280 6.609491 6.601391 6.880617 25 C 7.367837 5.636523 5.356531 5.241279 5.570730 26 C 3.313421 2.514658 1.525440 2.537088 3.000438 27 C 3.711263 3.579588 2.535115 3.621903 3.666173 28 C 4.379447 4.715227 3.805638 4.765442 4.658594 29 C 4.705265 5.072306 4.346934 5.118572 5.099412 30 C 4.392313 4.384548 3.843940 4.416957 4.642282 31 C 3.702393 3.103889 2.557425 3.121709 3.620384 32 H 3.128339 4.456548 5.220772 6.623061 7.623288 33 H 1.080486 2.867040 3.580528 4.883180 5.917511 34 H 4.326792 2.644615 1.931328 2.507985 3.107129 35 H 4.933362 2.744574 2.164613 1.092171 2.154604 36 H 8.153312 5.766522 5.886876 4.952379 5.664538 37 H 8.588716 6.547021 6.816553 6.306907 7.048967 38 H 10.049021 8.333758 8.556338 8.272496 8.869304 39 H 8.581022 7.288511 6.952847 7.078241 7.223015 40 H 6.822665 5.152539 4.643042 4.617556 4.797687 41 H 3.979937 3.821846 2.729825 3.865830 3.819172 42 H 5.535998 6.119007 5.429691 6.169035 6.063389 43 H 5.047565 5.061101 4.689136 5.087622 5.353319 44 H 2.737438 1.090178 2.183709 2.824588 4.234392 45 H 3.301973 1.089541 2.177439 2.730618 4.176339 46 H 6.050612 4.215428 2.777057 2.167137 1.091028 47 H 6.849803 4.714549 3.512396 2.173208 1.092111 48 H 5.885029 4.246416 2.832497 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718350 3.028920 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452563 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540147 4.932867 3.762616 2.453797 2.418188 25 C 4.158405 3.753228 2.486497 3.719712 1.397670 26 C 3.869847 6.254716 5.768851 10.311369 6.779074 27 C 4.880528 7.249791 6.575019 10.562580 7.396988 28 C 6.130257 8.536180 7.923464 11.900634 8.774650 29 C 6.575741 8.987577 8.560701 12.938531 9.562230 30 C 5.867742 8.211914 7.964557 12.743799 9.100188 31 C 4.528023 6.853841 6.612100 11.496463 7.769603 32 H 6.742745 7.914497 7.011069 8.798002 7.081352 33 H 5.746396 7.658111 7.228178 11.255217 8.074430 34 H 2.474106 4.225377 3.211212 7.113454 3.810174 35 H 2.119766 4.262940 4.330781 9.802260 5.703117 36 H 3.490692 1.079139 2.203808 6.596902 2.931260 37 H 4.821507 2.743976 2.723855 4.582882 2.157278 38 H 6.860836 5.069337 4.645772 2.670527 3.401931 39 H 6.182214 5.870259 4.631731 2.672863 3.401049 40 H 3.778541 4.019621 2.684244 4.593211 2.146479 41 H 4.904318 7.156601 6.307580 9.811070 6.943508 42 H 7.639394 10.053122 9.636627 13.957820 10.632567 43 H 6.506235 8.763134 8.656878 13.628120 9.867354 44 H 3.400097 5.170496 5.022255 9.879272 6.135978 45 H 2.558895 3.943999 3.543072 8.124830 4.482523 46 H 2.770013 4.799530 4.202651 8.595189 5.103898 47 H 2.686100 4.466771 4.388924 9.434119 5.580495 48 H 3.436651 5.700037 5.408256 10.257282 6.537457 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042196 9.084496 9.045273 7.945161 6.735458 27 C 8.719933 9.630800 9.394167 8.181370 7.095180 28 C 10.100123 11.012923 10.754774 9.521498 8.457557 29 C 10.849755 11.861604 11.730232 10.552602 9.408156 30 C 10.321274 11.431534 11.461744 10.378819 9.147424 31 C 8.966266 10.098746 10.187336 9.154924 7.893492 32 H 7.840281 8.276726 8.007379 7.256814 6.763170 33 H 9.082914 10.036272 10.088831 9.190125 8.144385 34 H 5.130288 6.017334 5.859935 4.746421 3.564676 35 H 6.797618 8.066597 8.396716 7.543978 6.170922 36 H 2.929306 4.245970 5.259987 5.268297 4.272712 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285352 9.081953 8.713657 7.448275 6.462978 42 H 11.926872 12.928192 12.768831 11.570979 10.447663 43 H 11.040680 12.203093 12.317358 11.281471 10.017618 44 H 7.090737 8.244595 8.557815 7.787013 6.556631 45 H 5.413410 6.511689 6.812623 6.099616 4.913818 46 H 6.457855 7.445131 7.323695 6.167823 4.937688 47 H 6.776730 7.932043 8.084729 7.119868 5.808031 48 H 7.837840 8.941705 8.944287 7.835647 6.553129 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660993 5.655562 6.493316 7.263096 7.268259 33 H 3.139859 3.619035 4.026048 4.049328 3.616193 34 H 3.201536 3.615002 4.998084 5.879700 5.637723 35 H 2.758639 4.033984 4.985819 5.040572 4.088539 36 H 7.308534 8.324967 9.605881 10.026608 9.206690 37 H 8.337288 9.154998 10.520306 11.155509 10.503033 38 H 10.059576 10.651284 12.034958 12.853453 12.376998 39 H 8.172546 8.225634 9.514304 10.638472 10.605582 40 H 5.921336 6.165162 7.505921 8.506524 8.338107 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726115 3.969146 4.899071 4.952530 4.021212 45 H 3.460110 4.490122 5.708640 6.124915 5.416831 46 H 3.319198 3.651096 4.734072 5.440769 5.224089 47 H 4.011038 4.727882 5.640796 5.965557 5.414584 48 H 2.674015 3.196305 3.933209 4.245555 3.861641 31 32 33 34 35 31 C 0.000000 32 H 6.516409 0.000000 33 H 3.128579 4.158445 0.000000 34 H 4.437025 4.934838 4.911485 0.000000 35 H 2.822063 7.124883 4.814856 3.506072 0.000000 36 H 7.851683 8.718840 8.589432 5.264573 5.207350 37 H 9.126915 8.298017 9.263248 5.657336 6.806055 38 H 11.029184 9.025728 10.875276 7.038954 8.934043 39 H 9.456485 7.310638 9.459401 5.028722 8.083665 40 H 7.142032 6.411355 7.557665 2.781558 5.630647 41 H 3.363022 5.301016 4.159816 3.175948 4.518453 42 H 3.383933 8.049224 4.813672 6.931872 6.047475 43 H 2.131760 8.058617 4.140120 6.556103 4.556141 44 H 2.785533 5.155752 2.705629 3.635895 2.578563 45 H 4.092604 4.583710 3.796958 2.550770 3.021588 46 H 4.245162 7.382243 6.227234 2.679923 3.059485 47 H 4.435594 8.574526 6.848996 3.916095 2.519365 48 H 3.077750 7.890658 5.746814 3.777906 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318217 0.000000 38 H 4.710399 2.458443 0.000000 39 H 6.280023 4.949500 4.293819 0.000000 40 H 4.740667 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831832 10.124646 7.389846 5.487361 42 H 11.088053 12.237928 13.925115 11.616263 9.525943 43 H 9.708410 11.138163 13.116473 11.561499 9.251084 44 H 6.066358 7.098741 9.049564 8.302119 6.116772 45 H 4.852538 5.510562 7.327809 6.672140 4.604508 46 H 5.807934 6.890402 8.470682 6.393420 4.055696 47 H 5.354472 6.961454 8.862530 7.537799 5.147905 48 H 6.693415 8.112304 9.930222 8.103206 5.716278 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458661 5.951099 4.496241 0.000000 45 H 4.572987 7.182439 6.060075 1.771719 0.000000 46 H 3.492023 6.395892 6.057932 4.764048 4.401447 47 H 4.896169 6.880264 5.993624 4.925803 4.822362 48 H 3.557670 5.141862 4.557518 4.424709 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308879 0.0724179 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5214618446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000049 0.000003 0.000002 Rot= 1.000000 0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3102. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 3009 2537. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3102. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1366 735. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 -0.000000100 -0.000000577 -0.000000564 2 9 0.000000119 -0.000000097 -0.000000150 3 9 0.000000738 0.000000831 0.000000374 4 8 0.000000244 0.000000218 0.000000093 5 7 -0.000000484 0.000000035 0.000000502 6 7 -0.000000383 0.000000224 0.000000371 7 7 -0.000000201 0.000000332 0.000000905 8 7 0.000000005 -0.000000252 -0.000000207 9 7 -0.000000394 -0.000000141 0.000000079 10 6 -0.000000488 0.000000562 0.000000685 11 6 -0.000000411 0.000000240 0.000000594 12 6 -0.000000143 -0.000000009 0.000000057 13 6 0.000000046 0.000000096 0.000000012 14 6 0.000000207 -0.000000118 -0.000000278 15 6 0.000000457 -0.000000036 -0.000000382 16 6 -0.000000028 -0.000000311 -0.000000350 17 6 -0.000000152 -0.000000610 -0.000000558 18 6 -0.000000134 -0.000000411 -0.000000276 19 6 -0.000000282 -0.000000237 0.000000081 20 6 -0.000000203 -0.000000328 -0.000000277 21 6 -0.000000383 -0.000000530 -0.000000294 22 6 -0.000000450 -0.000000453 -0.000000192 23 6 -0.000000306 -0.000000242 -0.000000089 24 6 -0.000000128 -0.000000069 -0.000000072 25 6 0.000000004 -0.000000138 -0.000000081 26 6 0.000000252 0.000000243 0.000000031 27 6 0.000000434 0.000000457 0.000000206 28 6 0.000000529 0.000000607 0.000000317 29 6 0.000000535 0.000000534 0.000000162 30 6 0.000000369 0.000000283 0.000000082 31 6 0.000000165 0.000000167 0.000000043 32 1 -0.000000616 0.000000454 0.000000856 33 1 -0.000000336 0.000000330 0.000000421 34 1 0.000000094 0.000000084 0.000000073 35 1 0.000000130 -0.000000226 -0.000000348 36 1 -0.000000315 -0.000000781 -0.000000613 37 1 -0.000000512 -0.000000675 -0.000000358 38 1 -0.000000594 -0.000000584 -0.000000210 39 1 0.000000028 0.000000079 0.000000075 40 1 0.000000115 -0.000000016 -0.000000072 41 1 0.000000437 0.000000546 0.000000263 42 1 0.000000641 0.000000654 0.000000237 43 1 0.000000332 0.000000226 0.000000000 44 1 -0.000000310 -0.000000121 0.000000059 45 1 -0.000000337 -0.000000174 0.000000078 46 1 0.000000591 0.000000062 -0.000000315 47 1 0.000000590 -0.000000182 -0.000000595 48 1 0.000000630 0.000000052 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000905 RMS 0.000000369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000033 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= -3.27D-11 DEPred=-6.49D-11 R= 5.04D-01 Trust test= 5.04D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00280 0.00316 0.00386 0.00644 0.00793 Eigenvalues --- 0.01024 0.01206 0.01462 0.01644 0.01694 Eigenvalues --- 0.01828 0.01954 0.02018 0.02122 0.02127 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02235 Eigenvalues --- 0.02240 0.02249 0.02258 0.02264 0.02278 Eigenvalues --- 0.02295 0.02304 0.02312 0.02328 0.02508 Eigenvalues --- 0.02596 0.02834 0.03307 0.03593 0.04357 Eigenvalues --- 0.04828 0.05132 0.05404 0.05488 0.05607 Eigenvalues --- 0.05745 0.06036 0.06144 0.06538 0.07086 Eigenvalues --- 0.07364 0.08259 0.09141 0.09573 0.12797 Eigenvalues --- 0.15637 0.15852 0.15921 0.15994 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16028 Eigenvalues --- 0.16035 0.16098 0.16911 0.17334 0.17690 Eigenvalues --- 0.19345 0.19933 0.21528 0.22041 0.22314 Eigenvalues --- 0.22661 0.23047 0.23400 0.23632 0.23902 Eigenvalues --- 0.24151 0.24670 0.24980 0.25001 0.25104 Eigenvalues --- 0.25335 0.25681 0.25897 0.26188 0.26996 Eigenvalues --- 0.28595 0.29015 0.29572 0.30633 0.31107 Eigenvalues --- 0.32914 0.34378 0.34479 0.34602 0.34726 Eigenvalues --- 0.34769 0.35028 0.35107 0.35373 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35633 0.35669 Eigenvalues --- 0.35881 0.35986 0.36104 0.36698 0.38125 Eigenvalues --- 0.39782 0.40361 0.40819 0.42707 0.42853 Eigenvalues --- 0.43421 0.44420 0.45898 0.46107 0.47017 Eigenvalues --- 0.47225 0.47302 0.47761 0.48052 0.48329 Eigenvalues --- 0.48451 0.49090 0.50445 0.52295 0.52531 Eigenvalues --- 0.53207 0.53982 0.55696 0.59828 0.63449 Eigenvalues --- 0.66635 1.20322 1.31350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.42712624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.80395999D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 -0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 -0.00000 0.00000 -0.00000 -0.00000 2.61646 R41 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 -0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 -0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.801117D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972956 7.928175 6.664823 2 9 0 -2.016159 10.804522 2.820280 3 9 0 2.344722 9.414235 -0.075986 4 8 0 1.087819 8.427459 4.442844 5 7 0 1.127874 11.183902 5.098880 6 7 0 2.113236 10.903725 5.981243 7 7 0 2.743728 12.571450 4.596214 8 7 0 -0.486056 7.382801 6.488521 9 7 0 3.760053 4.253366 12.002162 10 6 0 3.054938 11.758992 5.639475 11 6 0 1.526729 12.177222 4.283549 12 6 0 -0.105709 10.428684 5.104398 13 6 0 -0.056828 9.192871 4.166626 14 6 0 -1.345891 8.330522 4.365777 15 6 0 -1.351029 7.105474 3.440784 16 6 0 -1.469456 7.876112 5.796964 17 6 0 -2.189805 7.236936 8.030560 18 6 0 -0.870086 7.019967 7.764918 19 6 0 2.981411 4.724944 11.288185 20 6 0 0.124258 6.439272 8.684708 21 6 0 -0.111583 6.383546 10.062083 22 6 0 0.818884 5.820952 10.917631 23 6 0 2.013448 5.308014 10.404202 24 6 0 2.264004 5.367343 9.031247 25 6 0 1.324891 5.929120 8.183003 26 6 0 0.055929 9.654896 2.717218 27 6 0 1.166437 9.314377 1.949495 28 6 0 1.262906 9.758385 0.642229 29 6 0 0.289378 10.541647 0.048765 30 6 0 -0.823599 10.889387 0.803626 31 6 0 -0.916904 10.443668 2.108424 32 1 0 3.998577 11.804252 6.164337 33 1 0 0.904331 12.576061 3.495513 34 1 0 0.953502 8.014712 5.316063 35 1 0 -2.208351 8.957934 4.130499 36 1 0 -2.739669 7.013025 8.931700 37 1 0 -1.023505 6.799304 10.475481 38 1 0 0.630546 5.783558 11.984230 39 1 0 3.191733 4.971190 8.635013 40 1 0 1.514462 5.971056 7.117712 41 1 0 1.950159 8.707147 2.381124 42 1 0 0.405455 10.868397 -0.977346 43 1 0 -1.620076 11.500005 0.395502 44 1 0 -0.926488 11.086839 4.818669 45 1 0 -0.258431 10.105037 6.133489 46 1 0 -0.459452 6.501162 3.614678 47 1 0 -2.233440 6.489528 3.626975 48 1 0 -1.363300 7.411833 2.393474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895850 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655788 4.232945 4.793053 0.000000 5 N 5.465230 3.901396 5.602827 2.833720 0.000000 6 N 5.932160 5.201291 6.241969 3.090315 1.352036 7 N 7.649812 5.378894 5.653023 4.465224 2.188366 8 N 2.552095 5.244558 7.431876 2.784454 4.357091 9 N 9.344775 12.672381 13.210579 9.039202 10.129956 10 C 7.215401 5.880043 6.218423 4.049765 2.082438 11 C 6.631141 4.071549 5.225777 3.778723 1.345561 12 C 4.112004 3.001378 5.819802 2.422203 1.446413 13 C 4.042801 2.872116 4.880184 1.404410 2.497363 14 C 2.845142 2.993075 5.875740 2.436859 3.846912 15 C 3.701609 3.809249 5.599698 2.949533 5.052506 16 C 1.736779 4.211309 7.169750 2.945722 4.263206 17 C 1.719412 6.317029 9.540369 5.003186 5.931297 18 C 2.541084 6.331334 8.806093 4.104948 5.332725 19 C 8.190889 11.560381 12.310127 8.009557 9.135713 20 C 3.986164 7.617632 9.514758 4.782755 6.031329 21 C 4.702628 8.695755 10.862732 6.098524 7.015202 22 C 6.074934 9.921721 11.666168 6.984917 7.919254 23 C 6.761096 10.196333 11.260778 6.791576 7.965974 24 C 6.291547 9.298324 9.966220 5.639251 7.112430 25 C 4.977206 7.980661 9.022027 4.504074 6.096176 26 C 5.266811 2.371879 3.619181 2.355671 3.026424 27 C 6.425764 3.620458 2.345400 2.647564 3.662681 28 C 7.587083 4.073153 1.343353 4.030719 4.681033 29 C 7.825936 3.614678 2.347564 4.941177 5.159382 30 C 6.909569 2.344417 3.603893 4.791504 4.726963 31 C 5.596054 1.358424 4.058273 3.678795 3.697552 32 H 7.992292 6.954080 6.883971 4.778994 3.124255 33 H 6.832329 3.481889 4.982717 4.259343 2.135149 34 H 4.152555 4.778165 5.741807 0.975147 3.181405 35 H 2.840391 2.272334 6.215561 3.353163 4.125905 36 H 2.455739 7.228304 10.618627 6.066310 6.858908 37 H 4.426717 8.696507 11.380521 6.595550 7.263675 38 H 6.773529 10.779291 12.710980 8.004487 8.764651 39 H 7.115392 9.744795 9.815273 5.826365 7.440534 40 H 4.916538 7.368555 8.018360 3.656618 5.603472 41 H 6.572209 4.508161 2.587091 2.252231 3.767847 42 H 8.857838 4.504470 2.586076 5.983499 6.127148 43 H 7.341160 2.553453 4.504704 5.757970 5.456456 44 H 4.192073 2.293609 6.120136 3.357229 2.075655 45 H 3.519899 3.815264 6.768396 2.735861 2.038677 46 H 4.202077 4.644708 5.474521 2.605863 5.162413 47 H 3.441672 4.395128 6.574602 3.930900 5.958362 48 H 4.593694 3.481197 4.884391 3.352521 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405741 6.398001 0.000000 9 N 9.120897 11.183537 7.630402 0.000000 10 C 1.317228 1.358431 5.693028 9.864856 0.000000 11 C 2.201806 1.316914 5.647980 11.285044 2.085396 12 C 2.432742 3.601248 3.367175 10.032837 3.470694 13 C 3.305909 4.409361 2.975195 10.018129 4.293874 14 C 4.603983 5.896063 2.478616 10.050286 5.722238 15 C 5.734263 6.926684 3.180219 10.370866 6.775103 16 C 4.694261 6.421754 1.299494 8.886875 5.964202 17 C 6.013419 8.036885 2.302590 7.750878 7.326227 18 C 5.212033 7.342976 1.381418 6.859046 6.510121 19 C 8.191136 10.315359 6.490324 1.156906 9.021705 20 C 5.585347 7.821829 2.466975 5.385414 6.794244 21 C 6.483448 8.736057 3.729489 4.826090 7.647335 22 C 7.202629 9.446404 4.874346 3.504855 8.253435 23 C 7.133338 9.328640 5.087712 2.591600 8.087177 24 C 6.322720 8.473417 4.253275 3.507912 7.278933 25 C 5.496902 7.681061 2.874714 4.829508 6.591661 26 C 4.055360 4.388756 4.436090 11.362537 4.686242 27 C 4.435927 4.483469 5.202353 11.549753 4.812332 28 C 5.526295 5.073477 6.548390 12.868141 5.673295 29 C 6.217061 5.551868 7.214573 13.945313 6.355021 30 C 5.952555 5.471643 6.687908 13.800501 6.259768 31 C 4.938838 4.910885 5.360950 12.572979 5.474845 32 H 2.097375 2.149941 6.306049 9.547407 1.080732 33 H 3.230636 2.143583 6.153147 12.238688 3.144724 34 H 3.183370 4.948429 1.961198 8.168744 4.305840 35 H 5.087972 6.147965 3.317772 10.941567 6.150215 36 H 6.884289 8.930855 3.344343 7.699990 8.181713 37 H 6.847160 9.059553 4.065116 5.629830 8.038604 38 H 8.028097 10.252989 5.831568 3.483623 9.046513 39 H 6.587915 8.618385 4.893815 3.489406 7.420661 40 H 5.097187 7.171767 2.528038 5.643668 6.169153 41 H 4.220475 4.524292 4.955779 10.755290 4.599038 42 H 7.165174 6.279529 8.287541 14.949233 7.182983 43 H 6.744899 6.151160 7.440582 14.702861 7.030084 44 H 3.259606 3.965356 4.086844 10.966431 4.120349 45 H 2.507166 4.178440 2.754711 9.210407 3.736045 46 H 5.621558 6.933410 3.006156 9.654362 6.640445 47 H 6.627315 7.918422 3.469832 10.538791 7.732034 48 H 6.095219 6.952798 4.188056 11.338057 6.996796 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380485 1.552109 0.000000 14 C 4.801646 2.546743 1.563646 0.000000 15 C 5.891890 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975749 2.527325 1.506669 2.481832 17 C 7.229049 4.805532 4.827552 3.916472 4.667641 18 C 6.667978 4.391126 4.281425 3.673976 4.351637 19 C 10.330416 8.961149 8.939232 8.924432 9.274625 20 C 7.366220 5.365344 5.294163 4.938758 5.488081 21 C 8.345191 6.398580 6.530828 6.145090 6.774881 22 C 9.214894 7.475276 7.596892 7.342410 7.890612 23 C 9.213322 7.668116 7.634494 7.542101 7.939757 24 C 8.334186 6.830289 6.609497 6.601392 6.880613 25 C 7.367853 5.636533 5.356537 5.241280 5.570726 26 C 3.313423 2.514658 1.525440 2.537088 3.000438 27 C 3.711267 3.579588 2.535116 3.621903 3.666173 28 C 4.379450 4.715227 3.805638 4.765441 4.658595 29 C 4.705267 5.072305 4.346934 5.118571 5.099413 30 C 4.392313 4.384547 3.843940 4.416956 4.642282 31 C 3.702394 3.103888 2.557425 3.121707 3.620384 32 H 3.128339 4.456548 5.220773 6.623063 7.623289 33 H 1.080487 2.867040 3.580530 4.883181 5.917513 34 H 4.326796 2.644615 1.931328 2.507985 3.107128 35 H 4.933362 2.744574 2.164613 1.092171 2.154604 36 H 8.153306 5.766517 5.886874 4.952380 5.664541 37 H 8.588697 6.547006 6.816544 6.306904 7.048969 38 H 10.049009 8.333748 8.556332 8.272494 8.869305 39 H 8.581048 7.288526 6.952856 7.078243 7.223009 40 H 6.822692 5.152556 4.643054 4.617559 4.797681 41 H 3.979942 3.821846 2.729825 3.865830 3.819172 42 H 5.535999 6.119007 5.429691 6.169034 6.063389 43 H 5.047564 5.061100 4.689135 5.087621 5.353320 44 H 2.737437 1.090178 2.183709 2.824587 4.234391 45 H 3.301973 1.089541 2.177439 2.730618 4.176339 46 H 6.050616 4.215428 2.777057 2.167137 1.091028 47 H 6.849805 4.714549 3.512396 2.173208 1.092111 48 H 5.885031 4.246415 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607851 5.702156 0.000000 20 C 3.597708 2.533587 1.473751 4.228515 0.000000 21 C 4.718349 3.028921 2.501465 3.717648 1.398531 22 C 5.973393 4.403680 3.772249 2.452563 2.418836 23 C 6.320790 5.198292 4.267478 1.434696 2.793821 24 C 5.540147 4.932865 3.762616 2.453797 2.418187 25 C 4.158406 3.753226 2.486497 3.719712 1.397670 26 C 3.869846 6.254715 5.768850 10.311371 6.779074 27 C 4.880528 7.249791 6.575020 10.562583 7.396990 28 C 6.130257 8.536179 7.923464 11.900638 8.774651 29 C 6.575740 8.987575 8.560701 12.938534 9.562231 30 C 5.867741 8.211912 7.964556 12.743800 9.100187 31 C 4.528022 6.853838 6.612098 11.496464 7.769602 32 H 6.742747 7.914495 7.011071 8.798014 7.081357 33 H 5.746396 7.658106 7.228178 11.255223 8.074431 34 H 2.474107 4.225377 3.211212 7.113455 3.810174 35 H 2.119766 4.262940 4.330781 9.802261 5.703117 36 H 3.490692 1.079139 2.203808 6.596901 2.931259 37 H 4.821505 2.743978 2.723854 4.582882 2.157278 38 H 6.860835 5.069338 4.645772 2.670526 3.401931 39 H 6.182215 5.870257 4.631731 2.672863 3.401049 40 H 3.778543 4.019619 2.684243 4.593211 2.146479 41 H 4.904320 7.156602 6.307582 9.811074 6.943511 42 H 7.639393 10.053121 9.636627 13.957823 10.632568 43 H 6.506234 8.763131 8.656876 13.628121 9.867353 44 H 3.400095 5.170491 5.022252 9.879274 6.135977 45 H 2.558895 3.943994 3.543070 8.124831 4.482522 46 H 2.770012 4.799532 4.202651 8.595185 5.103896 47 H 2.686100 4.466775 4.388925 9.434117 5.580495 48 H 3.436651 5.700039 5.408255 10.257279 6.537456 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042191 9.084493 9.045274 7.945167 6.735464 27 C 8.719931 9.630798 9.394170 8.181377 7.095188 28 C 10.100120 11.012921 10.754777 9.521506 8.457564 29 C 10.849752 11.861601 11.730234 10.552609 9.408162 30 C 10.321269 11.431530 11.461745 10.378824 9.147429 31 C 8.966260 10.098742 10.187336 9.154929 7.893497 32 H 7.840274 8.276722 8.007390 7.256839 6.763193 33 H 9.082905 10.036266 10.088836 9.190140 8.144400 34 H 5.130285 6.017331 5.859936 4.746427 3.564683 35 H 6.797617 8.066596 8.396716 7.543980 6.170924 36 H 2.929308 4.245970 5.259985 5.268294 4.272710 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285351 9.081952 8.713661 7.448283 6.462986 42 H 11.926869 12.928190 12.768834 11.570986 10.447669 43 H 11.040674 12.203088 12.317358 11.281476 10.017622 44 H 7.090729 8.244588 8.557816 7.787021 6.556639 45 H 5.413402 6.511683 6.812624 6.099625 4.913827 46 H 6.457855 7.445130 7.323692 6.167818 4.937682 47 H 6.776734 7.932045 8.084728 7.119863 5.808026 48 H 7.837840 8.941705 8.944285 7.835643 6.553125 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660993 5.655563 6.493316 7.263095 7.268258 33 H 3.139862 3.619041 4.026053 4.049331 3.616195 34 H 3.201537 3.615003 4.998085 5.879701 5.637724 35 H 2.758638 4.033983 4.985818 5.040570 4.088537 36 H 7.308532 8.324967 9.605881 10.026606 9.206687 37 H 8.337280 9.154991 10.520299 11.155500 10.503024 38 H 10.059571 10.651280 12.034954 12.853448 12.376992 39 H 8.172556 8.225645 9.514316 10.638482 10.605591 40 H 5.921347 6.165175 7.505933 8.506535 8.338116 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726115 3.969146 4.899070 4.952529 4.021211 45 H 3.460109 4.490122 5.708640 6.124915 5.416830 46 H 3.319200 3.651099 4.734075 5.440771 5.224091 47 H 4.011038 4.727882 5.640796 5.965556 5.414583 48 H 2.674015 3.196304 3.933208 4.245555 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516408 0.000000 33 H 3.128580 4.158446 0.000000 34 H 4.437025 4.934842 4.911489 0.000000 35 H 2.822061 7.124884 4.814856 3.506072 0.000000 36 H 7.851680 8.718837 8.589426 5.264573 5.207351 37 H 9.126905 8.297998 9.263230 5.657329 6.806051 38 H 11.029178 9.025716 10.875264 7.038949 8.934041 39 H 9.456493 7.310675 9.459425 5.028731 8.083667 40 H 7.142042 6.411390 7.557690 2.781573 5.630650 41 H 3.363022 5.301017 4.159822 3.175950 4.518452 42 H 3.383933 8.049223 4.813674 6.931873 6.047472 43 H 2.131760 8.058615 4.140120 6.556103 4.556138 44 H 2.785532 5.155751 2.705628 3.635895 2.578563 45 H 4.092603 4.583710 3.796958 2.550769 3.021589 46 H 4.245163 7.382245 6.227238 2.679922 3.059485 47 H 4.435593 8.574528 6.848998 3.916095 2.519364 48 H 3.077750 7.890658 5.746816 3.777905 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318223 0.000000 38 H 4.710401 2.458444 0.000000 39 H 6.280020 4.949500 4.293819 0.000000 40 H 4.740663 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831826 10.124643 7.389858 5.487375 42 H 11.088051 12.237919 13.925110 11.616274 9.525954 43 H 9.708406 11.138153 13.116466 11.561508 9.251092 44 H 6.066351 7.098725 9.049554 8.302132 6.116787 45 H 4.852533 5.510545 7.327799 6.672154 4.604525 46 H 5.807936 6.890404 8.470682 6.393413 4.055687 47 H 5.354477 6.961460 8.862534 7.537791 5.147895 48 H 6.693418 8.112305 9.930222 8.103201 5.716273 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458662 5.951098 4.496240 0.000000 45 H 4.572987 7.182439 6.060074 1.771719 0.000000 46 H 3.492026 6.395895 6.057934 4.764048 4.401447 47 H 4.896170 6.880263 5.993623 4.925802 4.822362 48 H 3.557668 5.141863 4.557519 4.424709 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724179 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5213716152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000005 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3137 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1896. Iteration 1 A^-1*A deviation from orthogonality is 4.66D-15 for 3111 1484. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000157 -0.000000589 -0.000000536 2 9 0.000000033 -0.000000048 -0.000000196 3 9 0.000000738 0.000000822 0.000000368 4 8 0.000000220 0.000000205 0.000000058 5 7 -0.000000282 0.000000352 0.000000251 6 7 -0.000000367 0.000000193 0.000000782 7 7 -0.000000580 0.000000431 0.000000718 8 7 -0.000000046 -0.000000211 -0.000000301 9 7 -0.000000437 -0.000000134 0.000000038 10 6 -0.000000475 0.000000255 0.000000652 11 6 -0.000000425 0.000000274 0.000000462 12 6 -0.000000215 -0.000000084 0.000000099 13 6 0.000000005 0.000000081 0.000000089 14 6 0.000000216 -0.000000144 -0.000000260 15 6 0.000000457 -0.000000035 -0.000000396 16 6 0.000000111 -0.000000274 -0.000000300 17 6 -0.000000195 -0.000000581 -0.000000536 18 6 -0.000000116 -0.000000434 -0.000000292 19 6 -0.000000127 -0.000000312 0.000000217 20 6 -0.000000214 -0.000000330 -0.000000268 21 6 -0.000000413 -0.000000544 -0.000000297 22 6 -0.000000643 -0.000000427 -0.000000156 23 6 -0.000000309 -0.000000235 -0.000000087 24 6 -0.000000071 -0.000000011 -0.000000203 25 6 -0.000000002 -0.000000096 -0.000000136 26 6 0.000000321 0.000000194 0.000000093 27 6 0.000000453 0.000000442 0.000000206 28 6 0.000000494 0.000000645 0.000000305 29 6 0.000000525 0.000000518 0.000000166 30 6 0.000000378 0.000000295 0.000000065 31 6 0.000000231 0.000000201 -0.000000046 32 1 -0.000000552 0.000000449 0.000000897 33 1 -0.000000227 0.000000282 0.000000561 34 1 0.000000089 0.000000114 -0.000000004 35 1 0.000000131 -0.000000253 -0.000000308 36 1 -0.000000319 -0.000000777 -0.000000628 37 1 -0.000000509 -0.000000754 -0.000000354 38 1 -0.000000618 -0.000000651 -0.000000187 39 1 0.000000100 0.000000111 0.000000077 40 1 0.000000154 0.000000032 -0.000000038 41 1 0.000000446 0.000000536 0.000000283 42 1 0.000000633 0.000000643 0.000000261 43 1 0.000000333 0.000000219 0.000000007 44 1 -0.000000240 -0.000000139 0.000000110 45 1 -0.000000340 -0.000000139 0.000000069 46 1 0.000000593 0.000000064 -0.000000317 47 1 0.000000592 -0.000000187 -0.000000597 48 1 0.000000625 0.000000029 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000897 RMS 0.000000373 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 0.000000070 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= 6.41D-11 DEPred=-2.80D-12 R=-2.29D+01 Trust test=-2.29D+01 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00280 0.00316 0.00386 0.00644 0.00793 Eigenvalues --- 0.01024 0.01206 0.01462 0.01644 0.01694 Eigenvalues --- 0.01828 0.01954 0.02018 0.02122 0.02127 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02235 Eigenvalues --- 0.02240 0.02249 0.02258 0.02264 0.02278 Eigenvalues --- 0.02295 0.02304 0.02312 0.02328 0.02508 Eigenvalues --- 0.02596 0.02834 0.03307 0.03593 0.04357 Eigenvalues --- 0.04828 0.05132 0.05404 0.05488 0.05607 Eigenvalues --- 0.05745 0.06036 0.06144 0.06538 0.07086 Eigenvalues --- 0.07364 0.08259 0.09141 0.09573 0.12797 Eigenvalues --- 0.15637 0.15852 0.15921 0.15994 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16028 Eigenvalues --- 0.16035 0.16098 0.16911 0.17334 0.17690 Eigenvalues --- 0.19345 0.19933 0.21528 0.22041 0.22314 Eigenvalues --- 0.22661 0.23047 0.23400 0.23632 0.23902 Eigenvalues --- 0.24151 0.24670 0.24980 0.25001 0.25104 Eigenvalues --- 0.25335 0.25681 0.25897 0.26188 0.26996 Eigenvalues --- 0.28595 0.29015 0.29572 0.30633 0.31107 Eigenvalues --- 0.32914 0.34378 0.34479 0.34602 0.34726 Eigenvalues --- 0.34769 0.35028 0.35107 0.35373 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35633 0.35669 Eigenvalues --- 0.35881 0.35986 0.36104 0.36698 0.38125 Eigenvalues --- 0.39782 0.40361 0.40819 0.42707 0.42853 Eigenvalues --- 0.43421 0.44420 0.45898 0.46107 0.47017 Eigenvalues --- 0.47225 0.47302 0.47761 0.48052 0.48329 Eigenvalues --- 0.48451 0.49090 0.50445 0.52295 0.52531 Eigenvalues --- 0.53207 0.53982 0.55696 0.59828 0.63449 Eigenvalues --- 0.66635 1.20322 1.31350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.13079059D-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= 2.80395998D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 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0.01280 D103 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13851 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.250382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972957 7.928188 6.664832 2 9 0 -2.016157 10.804529 2.820275 3 9 0 2.344720 9.414218 -0.075983 4 8 0 1.087816 8.427460 4.442846 5 7 0 1.127878 11.183907 5.098873 6 7 0 2.113245 10.903730 5.981231 7 7 0 2.743737 12.571442 4.596187 8 7 0 -0.486058 7.382809 6.488528 9 7 0 3.760053 4.253355 12.002157 10 6 0 3.054951 11.758987 5.639449 11 6 0 1.526732 12.177221 4.283534 12 6 0 -0.105705 10.428690 5.104399 13 6 0 -0.056830 9.192875 4.166629 14 6 0 -1.345894 8.330530 4.365785 15 6 0 -1.351036 7.105479 3.440794 16 6 0 -1.469458 7.876123 5.796972 17 6 0 -2.189807 7.236945 8.030567 18 6 0 -0.870089 7.019973 7.764924 19 6 0 2.981411 4.724936 11.288183 20 6 0 0.124256 6.439274 8.684713 21 6 0 -0.111610 6.383491 10.062082 22 6 0 0.818858 5.820894 10.917627 23 6 0 2.013448 5.308011 10.404202 24 6 0 2.264027 5.367397 9.031254 25 6 0 1.324914 5.929175 8.183012 26 6 0 0.055928 9.654896 2.717219 27 6 0 1.166435 9.314371 1.949498 28 6 0 1.262906 9.758374 0.642230 29 6 0 0.289380 10.541636 0.048763 30 6 0 -0.823596 10.889383 0.803623 31 6 0 -0.916902 10.443668 2.108422 32 1 0 3.998594 11.804244 6.164303 33 1 0 0.904330 12.576060 3.495502 34 1 0 0.953498 8.014714 5.316065 35 1 0 -2.208353 8.957943 4.130507 36 1 0 -2.739673 7.013036 8.931707 37 1 0 -1.023552 6.799203 10.475478 38 1 0 0.630500 5.783455 11.984221 39 1 0 3.191776 4.971286 8.635023 40 1 0 1.514504 5.971153 7.117726 41 1 0 1.950156 8.707140 2.381129 42 1 0 0.405458 10.868381 -0.977349 43 1 0 -1.620071 11.500001 0.395496 44 1 0 -0.926486 11.086845 4.818674 45 1 0 -0.258422 10.105045 6.133491 46 1 0 -0.459459 6.501167 3.614687 47 1 0 -2.233447 6.489534 3.626991 48 1 0 -1.363311 7.411834 2.393483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895857 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655789 4.232947 4.793049 0.000000 5 N 5.465235 3.901397 5.602824 2.833721 0.000000 6 N 5.932168 5.201293 6.241961 3.090315 1.352037 7 N 7.649817 5.378888 5.653003 4.465218 2.188366 8 N 2.552095 5.244564 7.431874 2.784455 4.357095 9 N 9.344778 12.672389 13.210570 9.039203 10.129967 10 C 7.215408 5.880040 6.218403 4.049759 2.082438 11 C 6.631144 4.071545 5.225771 3.778721 1.345561 12 C 4.112007 3.001384 5.819802 2.422203 1.446413 13 C 4.042802 2.872118 4.880184 1.404411 2.497363 14 C 2.845142 2.993079 5.875740 2.436859 3.846912 15 C 3.701607 3.809251 5.599698 2.949533 5.052506 16 C 1.736779 4.211314 7.169749 2.945723 4.263208 17 C 1.719411 6.317037 9.540368 5.003187 5.931305 18 C 2.541085 6.331342 8.806091 4.104950 5.332734 19 C 8.190892 11.560389 12.310118 8.009558 9.135724 20 C 3.986165 7.617640 9.514754 4.782757 6.031339 21 C 4.702628 8.695783 10.862745 6.098544 7.015252 22 C 6.074934 9.921745 11.666178 6.984934 7.919299 23 C 6.761098 10.196341 11.260771 6.791577 7.965984 24 C 6.291551 9.298314 9.966195 5.639233 7.112401 25 C 4.977210 7.980650 9.022003 4.504052 6.096142 26 C 5.266813 2.371879 3.619182 2.355670 3.026422 27 C 6.425764 3.620458 2.345400 2.647561 3.662679 28 C 7.587084 4.073153 1.343353 4.030716 4.681030 29 C 7.825939 3.614677 2.347564 4.941175 5.159380 30 C 6.909573 2.344417 3.603893 4.791503 4.726962 31 C 5.596059 1.358424 4.058273 3.678794 3.697551 32 H 7.992301 6.954077 6.883945 4.778987 3.124255 33 H 6.832330 3.481882 4.982718 4.259344 2.135149 34 H 4.152555 4.778167 5.741802 0.975147 3.181410 35 H 2.840390 2.272339 6.215563 3.353163 4.125905 36 H 2.455737 7.228311 10.618625 6.066311 6.858916 37 H 4.426716 8.696553 11.380549 6.595585 7.263757 38 H 6.773528 10.779326 12.711000 8.004513 8.764718 39 H 7.115396 9.744772 9.815232 5.826331 7.440477 40 H 4.916544 7.368526 8.018317 3.656568 5.603396 41 H 6.572208 4.508162 2.587091 2.252227 3.767844 42 H 8.857841 4.504469 2.586076 5.983496 6.127147 43 H 7.341166 2.553452 4.504704 5.757969 5.456455 44 H 4.192071 2.293618 6.120142 3.357229 2.075655 45 H 3.519905 3.815274 6.768394 2.735859 2.038678 46 H 4.202077 4.644709 5.474516 2.605861 5.162412 47 H 3.441668 4.395132 6.574603 3.930899 5.958363 48 H 4.593692 3.481198 4.884394 3.352523 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405748 6.398003 0.000000 9 N 9.120911 11.183553 7.630403 0.000000 10 C 1.317228 1.358431 5.693032 9.864874 0.000000 11 C 2.201807 1.316914 5.647983 11.285057 2.085397 12 C 2.432742 3.601248 3.367176 10.032842 3.470693 13 C 3.305908 4.409355 2.975196 10.018131 4.293869 14 C 4.603985 5.896059 2.478615 10.050286 5.722236 15 C 5.734263 6.926677 3.180217 10.370862 6.775097 16 C 4.694265 6.421754 1.299494 8.886876 5.964204 17 C 6.013431 8.036895 2.302590 7.750882 7.326240 18 C 5.212045 7.342986 1.381418 6.859048 6.510133 19 C 8.191150 10.315375 6.490325 1.156906 9.021722 20 C 5.585361 7.821842 2.466975 5.385416 6.794258 21 C 6.483508 8.736118 3.729495 4.826090 7.647401 22 C 7.202684 9.446463 4.874351 3.504855 8.253497 23 C 7.133351 9.328655 5.087712 2.591600 8.087193 24 C 6.322686 8.473382 4.253271 3.507912 7.278896 25 C 5.496863 7.681021 2.874708 4.829508 6.591619 26 C 4.055357 4.388744 4.436091 11.362538 4.686232 27 C 4.435920 4.483453 5.202352 11.549749 4.812316 28 C 5.526288 5.073459 6.548388 12.868136 5.673278 29 C 6.217056 5.551851 7.214574 13.945311 6.355006 30 C 5.952552 5.471629 6.687910 13.800503 6.259757 31 C 4.938836 4.910873 5.360953 12.572982 5.474837 32 H 2.097375 2.149941 6.306054 9.547428 1.080732 33 H 3.230637 2.143582 6.153149 12.238699 3.144724 34 H 3.183375 4.948429 1.961198 8.168746 4.305841 35 H 5.087974 6.147961 3.317772 10.941568 6.150213 36 H 6.884302 8.930867 3.344343 7.699996 8.181728 37 H 6.847255 9.059651 4.065128 5.629828 8.038708 38 H 8.028178 10.253077 5.831575 3.483624 9.046606 39 H 6.587848 8.618313 4.893807 3.489407 7.420584 40 H 5.097100 7.171679 2.528025 5.643668 6.169060 41 H 4.220467 4.524277 4.955776 10.755283 4.599021 42 H 7.165168 6.279512 8.287541 14.949230 7.182967 43 H 6.744896 6.151147 7.440584 14.702864 7.030075 44 H 3.259607 3.965358 4.086841 10.966434 4.120350 45 H 2.507166 4.178442 2.754712 9.210410 3.736046 46 H 5.621557 6.933400 3.006155 9.654357 6.640437 47 H 6.627315 7.918416 3.469828 10.538783 7.732029 48 H 6.095221 6.952791 4.188056 11.338054 6.996790 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380482 1.552109 0.000000 14 C 4.801643 2.546743 1.563646 0.000000 15 C 5.891886 3.919459 2.561060 1.535051 0.000000 16 C 5.455923 2.975749 2.527325 1.506669 2.481831 17 C 7.229056 4.805536 4.827553 3.916471 4.667637 18 C 6.667986 4.391131 4.281427 3.673976 4.351634 19 C 10.330428 8.961154 8.939234 8.924432 9.274621 20 C 7.366230 5.365349 5.294165 4.938758 5.488077 21 C 8.345243 6.398616 6.530850 6.145097 6.774872 22 C 9.214942 7.475307 7.596911 7.342415 7.890604 23 C 9.213333 7.668120 7.634496 7.542101 7.939754 24 C 8.334156 6.830264 6.609480 6.601386 6.880614 25 C 7.367817 5.636502 5.356517 5.241273 5.570729 26 C 3.313417 2.514659 1.525440 2.537089 3.000439 27 C 3.711260 3.579588 2.535115 3.621903 3.666174 28 C 4.379443 4.715228 3.805638 4.765442 4.658595 29 C 4.705259 5.072308 4.346935 5.118573 5.099413 30 C 4.392306 4.384551 3.843941 4.416958 4.642283 31 C 3.702387 3.103892 2.557426 3.121710 3.620386 32 H 3.128339 4.456547 5.220768 6.623060 7.623283 33 H 1.080486 2.867040 3.580529 4.883178 5.917510 34 H 4.326798 2.644616 1.931328 2.507983 3.107125 35 H 4.933359 2.744575 2.164613 1.092171 2.154604 36 H 8.153314 5.766521 5.886876 4.952378 5.664536 37 H 8.588783 6.547069 6.816582 6.306919 7.048959 38 H 10.049082 8.333796 8.556360 8.272502 8.869293 39 H 8.580986 7.288480 6.952826 7.078232 7.223014 40 H 6.822614 5.152494 4.643011 4.617545 4.797692 41 H 3.979936 3.821845 2.729824 3.865830 3.819172 42 H 5.535992 6.119010 5.429691 6.169036 6.063390 43 H 5.047557 5.061105 4.689137 5.087623 5.353321 44 H 2.737439 1.090178 2.183710 2.824586 4.234391 45 H 3.301973 1.089541 2.177439 2.730620 4.176340 46 H 6.050611 4.215427 2.777056 2.167137 1.091028 47 H 6.849801 4.714549 3.512396 2.173208 1.092111 48 H 5.885028 4.246418 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739097 6.607855 5.702157 0.000000 20 C 3.597708 2.533589 1.473751 4.228516 0.000000 21 C 4.718354 3.028917 2.501466 3.717648 1.398531 22 C 5.973396 4.403678 3.772249 2.452564 2.418837 23 C 6.320791 5.198295 4.267480 1.434696 2.793823 24 C 5.540144 4.932871 3.762616 2.453798 2.418188 25 C 4.158402 3.753233 2.486498 3.719713 1.397671 26 C 3.869847 6.254717 5.768852 10.311372 6.779076 27 C 4.880527 7.249790 6.575019 10.562580 7.396988 28 C 6.130257 8.536179 7.923464 11.900633 8.774650 29 C 6.575742 8.987577 8.560702 12.938531 9.562231 30 C 5.867743 8.211916 7.964560 12.743802 9.100190 31 C 4.528025 6.853843 6.612103 11.496467 7.769606 32 H 6.742750 7.914510 7.011085 8.798034 7.081375 33 H 5.746394 7.658110 7.228184 11.255234 8.074439 34 H 2.474105 4.225377 3.211214 7.113457 3.810176 35 H 2.119766 4.262939 4.330782 9.802262 5.703117 36 H 3.490691 1.079139 2.203809 6.596907 2.931262 37 H 4.821515 2.743968 2.723856 4.582882 2.157279 38 H 6.860840 5.069333 4.645773 2.670527 3.401931 39 H 6.182210 5.870265 4.631732 2.672864 3.401050 40 H 3.778536 4.019630 2.684245 4.593211 2.146479 41 H 4.904318 7.156599 6.307580 9.811068 6.943507 42 H 7.639394 10.053123 9.636629 13.957820 10.632568 43 H 6.506237 8.763136 8.656881 13.628124 9.867357 44 H 3.400092 5.170490 5.022253 9.879276 6.135978 45 H 2.558896 3.944001 3.543075 8.124834 4.482527 46 H 2.770013 4.799529 4.202648 8.595181 5.103892 47 H 2.686099 4.466768 4.388918 9.434109 5.580487 48 H 3.436651 5.700035 5.408253 10.257276 6.537453 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042212 9.084510 9.045275 7.945149 6.735445 27 C 8.719947 9.630811 9.394167 8.181356 7.095165 28 C 10.100135 11.012934 10.754773 9.521484 8.457541 29 C 10.849770 11.861617 11.730233 10.552589 9.408142 30 C 10.321291 11.431549 11.461747 10.378808 9.147411 31 C 8.966283 10.098762 10.187340 9.154914 7.893480 32 H 7.840346 8.276792 8.007409 7.256799 6.763150 33 H 9.082952 10.036310 10.088846 9.190112 8.144367 34 H 5.130304 6.017348 5.859938 4.746410 3.564661 35 H 6.797626 8.066603 8.396717 7.543973 6.170916 36 H 2.929298 4.245966 5.259991 5.268306 4.272723 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285364 9.081963 8.713655 7.448259 6.462961 42 H 11.926887 12.928205 12.768831 11.570966 10.447649 43 H 11.040698 12.203109 12.317361 11.281461 10.017606 44 H 7.090761 8.244616 8.557818 7.786995 6.556609 45 H 5.413441 6.511715 6.812628 6.099597 4.913794 46 H 6.457844 7.445119 7.323688 6.167821 4.937687 47 H 6.776712 7.932025 8.084720 7.119868 5.808034 48 H 7.837834 8.941699 8.944282 7.835643 6.553127 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660981 5.655544 6.493294 7.263077 7.268245 33 H 3.139859 3.619040 4.026052 4.049328 3.616189 34 H 3.201535 3.615000 4.998081 5.879699 5.637722 35 H 2.758640 4.033985 4.985820 5.040574 4.088541 36 H 7.308534 8.324966 9.605880 10.026608 9.206691 37 H 8.337317 9.155023 10.520331 11.155536 10.503063 38 H 10.059598 10.651303 12.034977 12.853474 12.377022 39 H 8.172524 8.225609 9.514278 10.638447 10.605560 40 H 5.921306 6.165131 7.505891 8.506497 8.338081 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726119 3.969150 4.899077 4.952538 4.021220 45 H 3.460111 4.490120 5.708640 6.124918 5.416835 46 H 3.319198 3.651095 4.734072 5.440768 5.224089 47 H 4.011040 4.727883 5.640797 5.965559 5.414587 48 H 2.674018 3.196308 3.933211 4.245558 3.861644 31 32 33 34 35 31 C 0.000000 32 H 6.516398 0.000000 33 H 3.128574 4.158445 0.000000 34 H 4.437025 4.934841 4.911491 0.000000 35 H 2.822065 7.124883 4.814852 3.506071 0.000000 36 H 7.851684 8.718856 8.589430 5.264574 5.207349 37 H 9.126945 8.298110 9.263308 5.657362 6.806069 38 H 11.029209 9.025819 10.875331 7.038974 8.934052 39 H 9.456465 7.310591 9.459370 5.028700 8.083656 40 H 7.142006 6.411292 7.557620 2.781520 5.630636 41 H 3.363022 5.300996 4.159822 3.175945 4.518453 42 H 3.383933 8.049203 4.813673 6.931870 6.047477 43 H 2.131760 8.058604 4.140114 6.556103 4.556143 44 H 2.785540 5.155753 2.705630 3.635894 2.578562 45 H 4.092609 4.583712 3.796959 2.550768 3.021593 46 H 4.245162 7.382236 6.227235 2.679918 3.059485 47 H 4.435597 8.574522 6.848996 3.916090 2.519366 48 H 3.077752 7.890651 5.746815 3.777903 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318195 0.000000 38 H 4.710390 2.458441 0.000000 39 H 6.280036 4.949500 4.293819 0.000000 40 H 4.740682 4.289743 4.949693 2.472886 0.000000 41 H 8.232530 8.831854 10.124663 7.389818 5.487328 42 H 11.088053 12.237955 13.925136 11.616238 9.525916 43 H 9.708411 11.138194 13.116497 11.561479 9.251059 44 H 6.066350 7.098784 9.049597 8.302088 6.116729 45 H 4.852539 5.510614 7.327848 6.672107 4.604459 46 H 5.807933 6.890391 8.470668 6.393421 4.055704 47 H 5.354468 6.961431 8.862507 7.537805 5.147921 48 H 6.693413 8.112299 9.930214 8.103204 5.716280 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951108 4.496249 0.000000 45 H 4.572983 7.182442 6.060081 1.771718 0.000000 46 H 3.492023 6.395892 6.057933 4.764047 4.401446 47 H 4.896170 6.880266 5.993627 4.925802 4.822363 48 H 3.557672 5.141864 4.557520 4.424712 4.739391 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724179 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5213451533 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= -0.000040 -0.000005 0.000011 Rot= 1.000000 0.000000 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2383. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3147 1633. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3173. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2842 2412. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 A.U. after 4 cycles NFock= 4 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 0.000000001 -0.000000607 -0.000000606 2 9 0.000000147 -0.000000138 0.000000023 3 9 0.000000643 0.000000870 0.000000451 4 8 0.000000100 0.000000155 0.000000246 5 7 -0.000000537 0.000000200 0.000000716 6 7 -0.000000324 -0.000000096 -0.000000087 7 7 -0.000000489 0.000000477 0.000000875 8 7 0.000000060 -0.000000254 -0.000000183 9 7 -0.000000352 -0.000000148 0.000000108 10 6 -0.000000497 0.000000670 0.000000987 11 6 -0.000000087 0.000000139 0.000000382 12 6 -0.000000296 0.000000043 0.000000178 13 6 0.000000242 0.000000089 -0.000000127 14 6 0.000000191 -0.000000030 -0.000000293 15 6 0.000000598 -0.000000061 -0.000000395 16 6 -0.000000040 -0.000000376 -0.000000389 17 6 -0.000000232 -0.000000663 -0.000000426 18 6 -0.000000135 -0.000000366 -0.000000410 19 6 -0.000000439 -0.000000183 -0.000000040 20 6 -0.000000140 -0.000000394 -0.000000195 21 6 -0.000000371 -0.000000537 -0.000000305 22 6 -0.000000273 -0.000000520 -0.000000230 23 6 -0.000000320 -0.000000213 -0.000000104 24 6 -0.000000094 -0.000000132 0.000000138 25 6 -0.000000156 -0.000000091 -0.000000049 26 6 0.000000110 0.000000307 0.000000045 27 6 0.000000374 0.000000499 0.000000206 28 6 0.000000646 0.000000568 0.000000156 29 6 0.000000543 0.000000547 0.000000245 30 6 0.000000364 0.000000274 0.000000041 31 6 0.000000237 0.000000074 0.000000080 32 1 -0.000000582 0.000000472 0.000000891 33 1 -0.000000325 0.000000235 0.000000447 34 1 0.000000145 0.000000109 0.000000107 35 1 0.000000135 -0.000000181 -0.000000414 36 1 -0.000000288 -0.000000784 -0.000000592 37 1 -0.000000523 -0.000000631 -0.000000413 38 1 -0.000000560 -0.000000593 -0.000000263 39 1 -0.000000019 0.000000100 0.000000107 40 1 0.000000087 0.000000012 -0.000000121 41 1 0.000000430 0.000000554 0.000000233 42 1 0.000000643 0.000000650 0.000000224 43 1 0.000000348 0.000000216 -0.000000012 44 1 -0.000000323 -0.000000063 -0.000000060 45 1 -0.000000327 -0.000000211 0.000000063 46 1 0.000000531 0.000000089 -0.000000325 47 1 0.000000526 -0.000000195 -0.000000576 48 1 0.000000630 0.000000116 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000987 RMS 0.000000378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000079 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= -3.96D-11 DEPred=-3.25D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00280 0.00316 0.00386 0.00644 0.00793 Eigenvalues --- 0.01024 0.01206 0.01462 0.01644 0.01694 Eigenvalues --- 0.01828 0.01954 0.02018 0.02122 0.02127 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02235 Eigenvalues --- 0.02240 0.02249 0.02258 0.02264 0.02278 Eigenvalues --- 0.02295 0.02304 0.02312 0.02328 0.02508 Eigenvalues --- 0.02596 0.02834 0.03307 0.03593 0.04357 Eigenvalues --- 0.04828 0.05132 0.05404 0.05488 0.05607 Eigenvalues --- 0.05745 0.06036 0.06144 0.06538 0.07086 Eigenvalues --- 0.07364 0.08259 0.09141 0.09573 0.12797 Eigenvalues --- 0.15637 0.15852 0.15921 0.15994 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16028 Eigenvalues --- 0.16035 0.16098 0.16911 0.17334 0.17690 Eigenvalues --- 0.19345 0.19933 0.21528 0.22041 0.22314 Eigenvalues --- 0.22661 0.23047 0.23400 0.23632 0.23902 Eigenvalues --- 0.24151 0.24670 0.24980 0.25001 0.25104 Eigenvalues --- 0.25335 0.25681 0.25897 0.26188 0.26996 Eigenvalues --- 0.28595 0.29015 0.29572 0.30633 0.31107 Eigenvalues --- 0.32914 0.34378 0.34479 0.34602 0.34726 Eigenvalues --- 0.34769 0.35028 0.35107 0.35373 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35633 0.35669 Eigenvalues --- 0.35881 0.35986 0.36104 0.36698 0.38125 Eigenvalues --- 0.39782 0.40361 0.40819 0.42707 0.42853 Eigenvalues --- 0.43421 0.44420 0.45898 0.46107 0.47017 Eigenvalues --- 0.47225 0.47302 0.47761 0.48052 0.48329 Eigenvalues --- 0.48451 0.49090 0.50445 0.52295 0.52531 Eigenvalues --- 0.53207 0.53982 0.55696 0.59828 0.63449 Eigenvalues --- 0.66635 1.20322 1.31350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-9.59498656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.80396000D-03 Quartic linear search produced a step of -0.17035. Iteration 1 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 -0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 -0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 -0.00000 0.00000 0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 -0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 -0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 -0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 -0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 0.00000 2.18624 R16 2.04229 0.00000 -0.00000 0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 -0.00000 -0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 -0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 -0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 -0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 -0.00000 0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 0.00000 2.03928 R31 2.78499 -0.00000 -0.00000 0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 -0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 -0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 -0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 -0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 -0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 -0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 -0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 -0.00000 0.00000 2.61646 R41 2.04808 -0.00000 -0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 -0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 -0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 -0.00000 0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 -0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 0.00000 0.00000 1.78750 A8 1.96173 -0.00000 -0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 -0.00000 -0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14562 -0.00000 -0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 0.00000 0.00000 -0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90275 -0.00000 -0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 -0.00000 0.00000 0.00000 1.85277 A18 1.92415 -0.00000 -0.00000 -0.00000 -0.00000 1.92415 A19 1.91619 -0.00000 -0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 -0.00000 0.00000 0.00000 0.00000 1.91854 A22 1.92441 0.00000 0.00000 0.00000 0.00000 1.92441 A23 1.86680 0.00000 0.00000 0.00000 0.00000 1.86680 A24 1.91367 -0.00000 -0.00000 -0.00000 -0.00000 1.91367 A25 1.91267 -0.00000 -0.00000 -0.00000 -0.00000 1.91266 A26 1.92729 -0.00000 -0.00000 -0.00000 -0.00000 1.92729 A27 1.94565 0.00000 -0.00000 0.00000 0.00000 1.94565 A28 1.93363 -0.00000 -0.00000 -0.00000 -0.00000 1.93363 A29 1.88258 -0.00000 -0.00000 -0.00000 -0.00000 1.88257 A30 1.90861 0.00000 0.00000 0.00000 0.00000 1.90861 A31 1.90286 -0.00000 -0.00000 -0.00000 -0.00000 1.90286 A32 1.88928 0.00000 0.00000 0.00000 0.00000 1.88928 A33 1.92118 0.00000 0.00000 0.00000 0.00000 1.92118 A34 1.92844 -0.00000 -0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 -0.00000 -0.00000 -0.00000 -0.00000 1.93297 A36 1.89728 0.00000 0.00000 0.00000 0.00000 1.89728 A37 1.89405 0.00000 0.00000 0.00000 0.00000 1.89405 A38 1.88901 0.00000 0.00000 0.00000 0.00000 1.88901 A39 1.98293 -0.00000 0.00000 0.00000 0.00000 1.98293 A40 2.13722 -0.00000 0.00000 0.00000 0.00000 2.13722 A41 2.16270 0.00000 -0.00000 -0.00000 -0.00000 2.16270 A42 1.92843 -0.00000 -0.00000 -0.00000 -0.00000 1.92843 A43 2.11136 0.00000 0.00000 -0.00000 0.00000 2.11136 A44 2.24314 0.00000 -0.00000 0.00000 -0.00000 2.24314 A45 1.99026 0.00000 0.00000 0.00000 0.00000 1.99026 A46 2.08586 0.00000 0.00000 -0.00000 0.00000 2.08586 A47 2.20697 -0.00000 -0.00000 0.00000 -0.00000 2.20697 A48 2.11367 0.00000 -0.00000 0.00000 0.00000 2.11367 A49 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 0.00000 0.00000 -0.00000 0.00000 2.07584 A51 2.10808 -0.00000 -0.00000 0.00000 -0.00000 2.10808 A52 2.09684 -0.00000 -0.00000 0.00000 -0.00000 2.09684 A53 2.07811 0.00000 0.00000 -0.00000 0.00000 2.07811 A54 2.09074 0.00000 -0.00000 0.00000 0.00000 2.09074 A55 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A56 2.09137 -0.00000 -0.00000 -0.00000 -0.00000 2.09137 A57 2.09373 -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 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.152393D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972953 7.928200 6.664834 2 9 0 -2.016156 10.804523 2.820279 3 9 0 2.344720 9.414223 -0.075986 4 8 0 1.087820 8.427459 4.442847 5 7 0 1.127877 11.183908 5.098872 6 7 0 2.113245 10.903732 5.981228 7 7 0 2.743730 12.571453 4.596191 8 7 0 -0.486058 7.382803 6.488526 9 7 0 3.760049 4.253347 12.002157 10 6 0 3.054947 11.758996 5.639452 11 6 0 1.526727 12.177226 4.283537 12 6 0 -0.105704 10.428688 5.104398 13 6 0 -0.056827 9.192872 4.166628 14 6 0 -1.345891 8.330527 4.365783 15 6 0 -1.351031 7.105476 3.440793 16 6 0 -1.469456 7.876121 5.796970 17 6 0 -2.189803 7.236957 8.030570 18 6 0 -0.870087 7.019975 7.764925 19 6 0 2.981408 4.724929 11.288183 20 6 0 0.124256 6.439274 8.684713 21 6 0 -0.111607 6.383497 10.062082 22 6 0 0.818860 5.820898 10.917628 23 6 0 2.013445 5.308006 10.404202 24 6 0 2.264022 5.367385 9.031253 25 6 0 1.324909 5.929166 8.183011 26 6 0 0.055930 9.654894 2.717218 27 6 0 1.166437 9.314371 1.949496 28 6 0 1.262906 9.758376 0.642228 29 6 0 0.289377 10.541636 0.048763 30 6 0 -0.823598 10.889380 0.803624 31 6 0 -0.916902 10.443665 2.108423 32 1 0 3.998589 11.804256 6.164306 33 1 0 0.904323 12.576066 3.495506 34 1 0 0.953502 8.014713 5.316065 35 1 0 -2.208350 8.957939 4.130503 36 1 0 -2.739668 7.013056 8.931712 37 1 0 -1.023545 6.799216 10.475480 38 1 0 0.630504 5.783465 11.984222 39 1 0 3.191767 4.971266 8.635021 40 1 0 1.514497 5.971139 7.117725 41 1 0 1.950159 8.707142 2.381126 42 1 0 0.405454 10.868383 -0.977349 43 1 0 -1.620075 11.499998 0.395499 44 1 0 -0.926487 11.086841 4.818671 45 1 0 -0.258421 10.105042 6.133489 46 1 0 -0.459454 6.501164 3.614687 47 1 0 -2.233442 6.489530 3.626988 48 1 0 -1.363305 7.411830 2.393482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895845 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655788 4.232945 4.793052 0.000000 5 N 5.465224 3.901393 5.602825 2.833723 0.000000 6 N 5.932159 5.201289 6.241960 3.090314 1.352036 7 N 7.649806 5.378886 5.653012 4.465225 2.188366 8 N 2.552095 5.244560 7.431876 2.784457 4.357100 9 N 9.344777 12.672385 13.210576 9.039203 10.129973 10 C 7.215399 5.880037 6.218409 4.049764 2.082439 11 C 6.631132 4.071542 5.225776 3.778726 1.345561 12 C 4.111996 3.001379 5.819802 2.422203 1.446413 13 C 4.042798 2.872116 4.880184 1.404411 2.497364 14 C 2.845142 2.993075 5.875740 2.436860 3.846912 15 C 3.701613 3.809249 5.599699 2.949533 5.052507 16 C 1.736779 4.211308 7.169750 2.945723 4.263208 17 C 1.719411 6.317026 9.540369 5.003185 5.931296 18 C 2.541085 6.331335 8.806094 4.104950 5.332733 19 C 8.190891 11.560385 12.310125 8.009558 9.135729 20 C 3.986165 7.617635 9.514758 4.782757 6.031340 21 C 4.702627 8.695775 10.862747 6.098542 7.015250 22 C 6.074934 9.921739 11.666180 6.984933 7.919298 23 C 6.761098 10.196336 11.260777 6.791577 7.965989 24 C 6.291551 9.298312 9.966203 5.639235 7.112411 25 C 4.977210 7.980647 9.022010 4.504055 6.096150 26 C 5.266808 2.371879 3.619181 2.355671 3.026422 27 C 6.425763 3.620458 2.345400 2.647563 3.662680 28 C 7.587082 4.073153 1.343353 4.030719 4.681031 29 C 7.825934 3.614677 2.347564 4.941177 5.159380 30 C 6.909566 2.344417 3.603893 4.791504 4.726961 31 C 5.596051 1.358424 4.058273 3.678795 3.697549 32 H 7.992292 6.954074 6.883951 4.778991 3.124255 33 H 6.832318 3.481881 4.982725 4.259350 2.135149 34 H 4.152554 4.778165 5.741806 0.975147 3.181412 35 H 2.840390 2.272333 6.215561 3.353163 4.125904 36 H 2.455738 7.228299 10.618627 6.066309 6.858904 37 H 4.426716 8.696543 11.380549 6.595581 7.263749 38 H 6.773528 10.779318 12.711001 8.004510 8.764714 39 H 7.115396 9.744772 9.815243 5.826335 7.440491 40 H 4.916544 7.368525 8.018327 3.656574 5.603410 41 H 6.572209 4.508161 2.587091 2.252231 3.767846 42 H 8.857836 4.504470 2.586076 5.983498 6.127146 43 H 7.341157 2.553453 4.504704 5.757969 5.456452 44 H 4.192058 2.293612 6.120140 3.357229 2.075655 45 H 3.519893 3.815268 6.768394 2.735858 2.038678 46 H 4.202083 4.644707 5.474520 2.605862 5.162414 47 H 3.441679 4.395129 6.574604 3.930900 5.958363 48 H 4.593697 3.481197 4.884393 3.352523 5.268178 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405754 6.398011 0.000000 9 N 9.120919 11.183564 7.630402 0.000000 10 C 1.317228 1.358431 5.693040 9.864885 0.000000 11 C 2.201806 1.316914 5.647988 11.285065 2.085397 12 C 2.432743 3.601248 3.367179 10.032844 3.470694 13 C 3.305908 4.409359 2.975197 10.018131 4.293871 14 C 4.603985 5.896061 2.478615 10.050285 5.722238 15 C 5.734263 6.926681 3.180215 10.370859 6.775101 16 C 4.694266 6.421756 1.299494 8.886875 5.964206 17 C 6.013424 8.036886 2.302590 7.750882 7.326232 18 C 5.212045 7.342986 1.381418 6.859047 6.510134 19 C 8.191158 10.315385 6.490325 1.156906 9.021733 20 C 5.585364 7.821845 2.466975 5.385416 6.794263 21 C 6.483507 8.736115 3.729495 4.826090 7.647399 22 C 7.202685 9.446463 4.874351 3.504855 8.253498 23 C 7.133358 9.328663 5.087712 2.591600 8.087202 24 C 6.322699 8.473399 4.253270 3.507912 7.278913 25 C 5.496874 7.681035 2.874707 4.829508 6.591634 26 C 4.055355 4.388749 4.436092 11.362539 4.686234 27 C 4.435919 4.483461 5.202354 11.549752 4.812321 28 C 5.526286 5.073467 6.548390 12.868141 5.673282 29 C 6.217053 5.551856 7.214574 13.945314 6.355009 30 C 5.952549 5.471632 6.687909 13.800503 6.259758 31 C 4.938834 4.910875 5.360952 12.572982 5.474837 32 H 2.097375 2.149941 6.306063 9.547441 1.080732 33 H 3.230636 2.143582 6.153154 12.238706 3.144724 34 H 3.183375 4.948435 1.961200 8.168745 4.305846 35 H 5.087974 6.147962 3.317773 10.941568 6.150214 36 H 6.884292 8.930854 3.344343 7.699996 8.181716 37 H 6.847247 9.059641 4.065128 5.629828 8.038699 38 H 8.028175 10.253072 5.831575 3.483623 9.046602 39 H 6.587865 8.618336 4.893807 3.489406 7.420608 40 H 5.097116 7.171700 2.528024 5.643668 6.169081 41 H 4.220467 4.524286 4.955780 10.755288 4.599027 42 H 7.165166 6.279517 8.287542 14.949233 7.182970 43 H 6.744893 6.151148 7.440582 14.702863 7.030074 44 H 3.259607 3.965357 4.086844 10.966436 4.120350 45 H 2.507168 4.178442 2.754715 9.210413 3.736047 46 H 5.621557 6.933407 3.006152 9.654353 6.640443 47 H 6.627316 7.918420 3.469825 10.538780 7.732033 48 H 6.095219 6.952795 4.188053 11.338051 6.996793 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380485 1.552108 0.000000 14 C 4.801645 2.546742 1.563646 0.000000 15 C 5.891889 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975748 2.527325 1.506669 2.481832 17 C 7.229047 4.805528 4.827550 3.916472 4.667642 18 C 6.667985 4.391129 4.281426 3.673976 4.351635 19 C 10.330435 8.961156 8.939235 8.924431 9.274619 20 C 7.366232 5.365349 5.294165 4.938758 5.488077 21 C 8.345240 6.398613 6.530848 6.145097 6.774872 22 C 9.214941 7.475305 7.596909 7.342415 7.890603 23 C 9.213340 7.668122 7.634496 7.542100 7.939752 24 C 8.334168 6.830270 6.609483 6.601386 6.880611 25 C 7.367828 5.636507 5.356520 5.241273 5.570727 26 C 3.313420 2.514658 1.525440 2.537088 3.000439 27 C 3.711265 3.579588 2.535116 3.621903 3.666174 28 C 4.379448 4.715227 3.805638 4.765441 4.658595 29 C 4.705262 5.072306 4.346934 5.118571 5.099413 30 C 4.392307 4.384548 3.843940 4.416955 4.642282 31 C 3.702388 3.103889 2.557425 3.121707 3.620384 32 H 3.128339 4.456548 5.220770 6.623062 7.623287 33 H 1.080487 2.867040 3.580532 4.883180 5.917514 34 H 4.326803 2.644617 1.931328 2.507984 3.107126 35 H 4.933358 2.744575 2.164613 1.092171 2.154604 36 H 8.153301 5.766510 5.886872 4.952379 5.664543 37 H 8.588774 6.547062 6.816578 6.306918 7.048961 38 H 10.049078 8.333792 8.556358 8.272502 8.869294 39 H 8.581004 7.288489 6.952830 7.078232 7.223010 40 H 6.822631 5.152502 4.643016 4.617545 4.797687 41 H 3.979943 3.821845 2.729825 3.865831 3.819174 42 H 5.535995 6.119008 5.429691 6.169034 6.063389 43 H 5.047557 5.061102 4.689135 5.087620 5.353319 44 H 2.737438 1.090178 2.183709 2.824584 4.234390 45 H 3.301973 1.089541 2.177438 2.730619 4.176339 46 H 6.050616 4.215427 2.777056 2.167137 1.091028 47 H 6.849804 4.714549 3.512396 2.173208 1.092111 48 H 5.885031 4.246416 2.832498 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607855 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718354 3.028916 2.501466 3.717648 1.398531 22 C 5.973396 4.403678 3.772249 2.452564 2.418837 23 C 6.320791 5.198295 4.267479 1.434696 2.793822 24 C 5.540144 4.932871 3.762616 2.453798 2.418188 25 C 4.158402 3.753233 2.486498 3.719713 1.397670 26 C 3.869846 6.254714 5.768851 10.311372 6.779076 27 C 4.880528 7.249790 6.575020 10.562583 7.396991 28 C 6.130257 8.536179 7.923465 11.900638 8.774652 29 C 6.575740 8.987574 8.560701 12.938534 9.562232 30 C 5.867740 8.211910 7.964557 12.743802 9.100189 31 C 4.528021 6.853837 6.612099 11.496466 7.769604 32 H 6.742752 7.914503 7.011087 8.798047 7.081380 33 H 5.746395 7.658101 7.228182 11.255240 8.074440 34 H 2.474107 4.225376 3.211214 7.113456 3.810176 35 H 2.119766 4.262939 4.330782 9.802262 5.703118 36 H 3.490691 1.079139 2.203809 6.596907 2.931262 37 H 4.821515 2.743967 2.723856 4.582881 2.157279 38 H 6.860840 5.069333 4.645773 2.670527 3.401931 39 H 6.182209 5.870265 4.631731 2.672864 3.401049 40 H 3.778535 4.019630 2.684245 4.593211 2.146479 41 H 4.904320 7.156602 6.307583 9.811073 6.943511 42 H 7.639393 10.053120 9.636628 13.957823 10.632568 43 H 6.506233 8.763128 8.656877 13.628124 9.867354 44 H 3.400090 5.170481 5.022250 9.879278 6.135978 45 H 2.558895 3.943991 3.543072 8.124837 4.482526 46 H 2.770013 4.799534 4.202649 8.595178 5.103892 47 H 2.686099 4.466776 4.388920 9.434107 5.580487 48 H 3.436651 5.700039 5.408254 10.257274 6.537453 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042210 9.084509 9.045276 7.945152 6.735447 27 C 8.719947 9.630812 9.394170 8.181361 7.095170 28 C 10.100136 11.012935 10.754777 9.521490 8.457547 29 C 10.849769 11.861616 11.730235 10.552593 9.408145 30 C 10.321287 11.431546 11.461747 10.378810 9.147413 31 C 8.966279 10.098759 10.187339 9.154915 7.893481 32 H 7.840345 8.276794 8.007420 7.256819 6.763166 33 H 9.082948 10.036308 10.088851 9.190123 8.144377 34 H 5.130302 6.017346 5.859938 4.746412 3.564664 35 H 6.797626 8.066603 8.396717 7.543974 6.170916 36 H 2.929298 4.245965 5.259991 5.268306 4.272723 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285366 9.081965 8.713660 7.448266 6.462968 42 H 11.926885 12.928204 12.768834 11.570971 10.447653 43 H 11.040693 12.203105 12.317360 11.281462 10.017607 44 H 7.090757 8.244614 8.557820 7.787000 6.556613 45 H 5.413437 6.511713 6.812629 6.099603 4.913799 46 H 6.457844 7.445119 7.323685 6.167817 4.937684 47 H 6.776715 7.932026 8.084718 7.119864 5.808030 48 H 7.837835 8.941698 8.944280 7.835640 6.553124 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660983 5.655549 6.493299 7.263080 7.268246 33 H 3.139864 3.619047 4.026059 4.049333 3.616192 34 H 3.201536 3.615002 4.998084 5.879700 5.637723 35 H 2.758638 4.033983 4.985817 5.040570 4.088536 36 H 7.308530 8.324965 9.605879 10.026604 9.206684 37 H 8.337312 9.155022 10.520328 11.155532 10.503057 38 H 10.059595 10.651303 12.034977 12.853472 12.377017 39 H 8.172529 8.225616 9.514287 10.638454 10.605565 40 H 5.921311 6.165139 7.505899 8.506503 8.338084 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969149 4.899075 4.952534 4.021216 45 H 3.460109 4.490120 5.708639 6.124916 5.416832 46 H 3.319199 3.651098 4.734074 5.440770 5.224090 47 H 4.011039 4.727884 5.640797 5.965558 5.414585 48 H 2.674017 3.196307 3.933210 4.245557 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516399 0.000000 33 H 3.128577 4.158445 0.000000 34 H 4.437025 4.934847 4.911496 0.000000 35 H 2.822060 7.124884 4.814851 3.506072 0.000000 36 H 7.851676 8.718844 8.589417 5.264572 5.207348 37 H 9.126939 8.298101 9.263298 5.657358 6.806069 38 H 11.029204 9.025816 10.875326 7.038971 8.934052 39 H 9.456468 7.310618 9.459386 5.028704 8.083656 40 H 7.142009 6.411316 7.557634 2.781526 5.630636 41 H 3.363022 5.301003 4.159830 3.175949 4.518453 42 H 3.383933 8.049206 4.813677 6.931872 6.047472 43 H 2.131760 8.058604 4.140115 6.556103 4.556137 44 H 2.785536 5.155754 2.705628 3.635895 2.578560 45 H 4.092605 4.583712 3.796958 2.550768 3.021592 46 H 4.245162 7.382242 6.227240 2.679918 3.059485 47 H 4.435594 8.574527 6.848998 3.916091 2.519365 48 H 3.077751 7.890654 5.746818 3.777903 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318193 0.000000 38 H 4.710390 2.458442 0.000000 39 H 6.280036 4.949500 4.293819 0.000000 40 H 4.740682 4.289742 4.949693 2.472886 0.000000 41 H 8.232532 8.831854 10.124664 7.389828 5.487338 42 H 11.088049 12.237950 13.925134 11.616246 9.525922 43 H 9.708402 11.138187 13.116492 11.561482 9.251062 44 H 6.066338 7.098777 9.049594 8.302096 6.116736 45 H 4.852526 5.510606 7.327844 6.672115 4.604467 46 H 5.807940 6.890393 8.470668 6.393415 4.055698 47 H 5.354479 6.961436 8.862509 7.537798 5.147914 48 H 6.693419 8.112300 9.930214 8.103199 5.716276 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951104 4.496244 0.000000 45 H 4.572984 7.182439 6.060077 1.771719 0.000000 46 H 3.492026 6.395894 6.057933 4.764046 4.401445 47 H 4.896171 6.880265 5.993624 4.925800 4.822362 48 H 3.557671 5.141863 4.557519 4.424710 4.739389 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724178 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5213902033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2388 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2811 2692. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000103 -0.000000651 -0.000000583 2 9 -0.000000011 -0.000000039 -0.000000146 3 9 0.000000686 0.000000844 0.000000413 4 8 0.000000062 0.000000219 0.000000044 5 7 -0.000000140 0.000000106 0.000000366 6 7 -0.000000533 0.000000179 0.000000589 7 7 -0.000000597 0.000000551 0.000000795 8 7 0.000000016 -0.000000102 -0.000000241 9 7 -0.000000354 -0.000000166 0.000000111 10 6 -0.000000534 0.000000235 0.000000634 11 6 -0.000000295 0.000000296 0.000000457 12 6 -0.000000287 0.000000049 0.000000293 13 6 0.000000170 0.000000059 -0.000000016 14 6 0.000000169 -0.000000190 -0.000000232 15 6 0.000000568 -0.000000031 -0.000000425 16 6 0.000000199 -0.000000221 -0.000000272 17 6 -0.000000300 -0.000000698 -0.000000465 18 6 -0.000000116 -0.000000349 -0.000000433 19 6 -0.000000436 -0.000000150 -0.000000056 20 6 -0.000000176 -0.000000395 -0.000000203 21 6 -0.000000343 -0.000000438 -0.000000210 22 6 -0.000000407 -0.000000519 -0.000000222 23 6 -0.000000246 -0.000000259 -0.000000036 24 6 -0.000000036 -0.000000070 0.000000086 25 6 -0.000000111 -0.000000210 -0.000000154 26 6 0.000000291 0.000000206 0.000000091 27 6 0.000000378 0.000000486 0.000000223 28 6 0.000000563 0.000000622 0.000000195 29 6 0.000000531 0.000000513 0.000000247 30 6 0.000000347 0.000000296 0.000000075 31 6 0.000000341 0.000000161 -0.000000082 32 1 -0.000000581 0.000000445 0.000000886 33 1 -0.000000273 0.000000236 0.000000475 34 1 0.000000059 0.000000126 0.000000029 35 1 0.000000167 -0.000000250 -0.000000334 36 1 -0.000000317 -0.000000821 -0.000000618 37 1 -0.000000521 -0.000000708 -0.000000402 38 1 -0.000000602 -0.000000627 -0.000000255 39 1 0.000000019 0.000000123 0.000000083 40 1 0.000000115 0.000000041 -0.000000081 41 1 0.000000446 0.000000522 0.000000262 42 1 0.000000635 0.000000643 0.000000244 43 1 0.000000352 0.000000217 -0.000000010 44 1 -0.000000203 -0.000000106 0.000000066 45 1 -0.000000329 -0.000000124 0.000000075 46 1 0.000000558 0.000000067 -0.000000315 47 1 0.000000557 -0.000000184 -0.000000589 48 1 0.000000622 0.000000064 -0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000886 RMS 0.000000371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000053 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= -2.50D-11 DEPred=-8.15D-12 R= 3.07D+00 Trust test= 3.07D+00 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00280 0.00316 0.00386 0.00644 0.00793 Eigenvalues --- 0.01024 0.01206 0.01462 0.01644 0.01694 Eigenvalues --- 0.01828 0.01954 0.02018 0.02122 0.02127 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02235 Eigenvalues --- 0.02240 0.02249 0.02258 0.02264 0.02278 Eigenvalues --- 0.02295 0.02304 0.02312 0.02328 0.02508 Eigenvalues --- 0.02596 0.02834 0.03307 0.03593 0.04357 Eigenvalues --- 0.04828 0.05132 0.05404 0.05488 0.05607 Eigenvalues --- 0.05745 0.06036 0.06144 0.06538 0.07086 Eigenvalues --- 0.07364 0.08259 0.09141 0.09573 0.12797 Eigenvalues --- 0.15637 0.15852 0.15921 0.15994 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16028 Eigenvalues --- 0.16035 0.16098 0.16911 0.17334 0.17690 Eigenvalues --- 0.19345 0.19933 0.21528 0.22041 0.22314 Eigenvalues --- 0.22661 0.23047 0.23400 0.23632 0.23902 Eigenvalues --- 0.24151 0.24670 0.24980 0.25001 0.25104 Eigenvalues --- 0.25335 0.25681 0.25897 0.26188 0.26996 Eigenvalues --- 0.28595 0.29015 0.29572 0.30633 0.31107 Eigenvalues --- 0.32914 0.34378 0.34479 0.34602 0.34726 Eigenvalues --- 0.34769 0.35028 0.35107 0.35373 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35633 0.35669 Eigenvalues --- 0.35881 0.35986 0.36104 0.36698 0.38125 Eigenvalues --- 0.39782 0.40361 0.40819 0.42707 0.42853 Eigenvalues --- 0.43421 0.44420 0.45898 0.46107 0.47017 Eigenvalues --- 0.47225 0.47302 0.47761 0.48052 0.48329 Eigenvalues --- 0.48451 0.49090 0.50445 0.52295 0.52531 Eigenvalues --- 0.53207 0.53982 0.55696 0.59828 0.63449 Eigenvalues --- 0.66635 1.20322 1.31350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-4.26487940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.80395998D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 -0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 -0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 -0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61646 R41 2.04808 -0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 -0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 -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 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.109340D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972962 7.928172 6.664826 2 9 0 -2.016157 10.804531 2.820278 3 9 0 2.344717 9.414219 -0.075985 4 8 0 1.087814 8.427459 4.442845 5 7 0 1.127881 11.183903 5.098875 6 7 0 2.113246 10.903723 5.981235 7 7 0 2.743745 12.571433 4.596192 8 7 0 -0.486058 7.382811 6.488528 9 7 0 3.760058 4.253371 12.002161 10 6 0 3.054954 11.758978 5.639457 11 6 0 1.526741 12.177213 4.283535 12 6 0 -0.105704 10.428690 5.104400 13 6 0 -0.056831 9.192875 4.166629 14 6 0 -1.345896 8.330531 4.365784 15 6 0 -1.351040 7.105483 3.440791 16 6 0 -1.469460 7.876120 5.796970 17 6 0 -2.189810 7.236930 8.030562 18 6 0 -0.870090 7.019969 7.764922 19 6 0 2.981415 4.724948 11.288186 20 6 0 0.124256 6.439274 8.684711 21 6 0 -0.111609 6.383496 10.062081 22 6 0 0.818861 5.820903 10.917627 23 6 0 2.013450 5.308019 10.404203 24 6 0 2.264028 5.367400 9.031255 25 6 0 1.324914 5.929175 8.183012 26 6 0 0.055927 9.654897 2.717219 27 6 0 1.166433 9.314371 1.949497 28 6 0 1.262903 9.758376 0.642229 29 6 0 0.289377 10.541639 0.048764 30 6 0 -0.823597 10.889386 0.803625 31 6 0 -0.916903 10.443671 2.108424 32 1 0 3.998596 11.804234 6.164313 33 1 0 0.904343 12.576053 3.495501 34 1 0 0.953497 8.014715 5.316065 35 1 0 -2.208354 8.957946 4.130508 36 1 0 -2.739677 7.013015 8.931699 37 1 0 -1.023551 6.799209 10.475477 38 1 0 0.630503 5.783467 11.984221 39 1 0 3.191777 4.971288 8.635024 40 1 0 1.514504 5.971150 7.117726 41 1 0 1.950153 8.707140 2.381127 42 1 0 0.405455 10.868385 -0.977348 43 1 0 -1.620072 11.500006 0.395499 44 1 0 -0.926483 11.086847 4.818673 45 1 0 -0.258423 10.105044 6.133491 46 1 0 -0.459463 6.501170 3.614680 47 1 0 -2.233451 6.489537 3.626988 48 1 0 -1.363317 7.411840 2.393480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895862 0.000000 3 F 8.713471 5.416505 0.000000 4 O 4.655791 4.232947 4.793050 0.000000 5 N 5.465245 3.901398 5.602825 2.833719 0.000000 6 N 5.932175 5.201294 6.241964 3.090313 1.352036 7 N 7.649827 5.378892 5.653005 4.465215 2.188366 8 N 2.552095 5.244562 7.431873 2.784454 4.357090 9 N 9.344777 12.672385 13.210570 9.039201 10.129954 10 C 7.215416 5.880043 6.218408 4.049758 2.082438 11 C 6.631155 4.071548 5.225766 3.778716 1.345561 12 C 4.112017 3.001383 5.819802 2.422203 1.446413 13 C 4.042806 2.872118 4.880184 1.404411 2.497362 14 C 2.845141 2.993078 5.875740 2.436859 3.846911 15 C 3.701600 3.809249 5.599696 2.949533 5.052505 16 C 1.736779 4.211314 7.169749 2.945722 4.263208 17 C 1.719411 6.317040 9.540368 5.003188 5.931311 18 C 2.541085 6.331342 8.806091 4.104950 5.332733 19 C 8.190891 11.560386 12.310119 8.009556 9.135712 20 C 3.986165 7.617639 9.514754 4.782756 6.031334 21 C 4.702628 8.695779 10.862744 6.098542 7.015244 22 C 6.074934 9.921741 11.666176 6.984932 7.919289 23 C 6.761098 10.196338 11.260771 6.791575 7.965974 24 C 6.291550 9.298313 9.966197 5.639232 7.112394 25 C 4.977209 7.980650 9.022004 4.504052 6.096137 26 C 5.266815 2.371879 3.619182 2.355670 3.026422 27 C 6.425766 3.620458 2.345400 2.647561 3.662679 28 C 7.587086 4.073153 1.343353 4.030717 4.681031 29 C 7.825941 3.614677 2.347564 4.941175 5.159382 30 C 6.909576 2.344417 3.603893 4.791503 4.726964 31 C 5.596062 1.358424 4.058273 3.678794 3.697552 32 H 7.992308 6.954080 6.883953 4.778986 3.124255 33 H 6.832343 3.481886 4.982708 4.259338 2.135149 34 H 4.152557 4.778167 5.741803 0.975147 3.181404 35 H 2.840392 2.272338 6.215563 3.353162 4.125904 36 H 2.455738 7.228316 10.618626 6.066313 6.858925 37 H 4.426716 8.696548 11.380547 6.595582 7.263748 38 H 6.773528 10.779321 12.710998 8.004510 8.764707 39 H 7.115395 9.744772 9.815235 5.826332 7.440470 40 H 4.916543 7.368528 8.018320 3.656570 5.603394 41 H 6.572209 4.508162 2.587091 2.252228 3.767843 42 H 8.857843 4.504469 2.586076 5.983497 6.127148 43 H 7.341169 2.553452 4.504704 5.757969 5.456457 44 H 4.192087 2.293616 6.120139 3.357229 2.075655 45 H 3.519916 3.815271 6.768395 2.735861 2.038678 46 H 4.202071 4.644706 5.474513 2.605861 5.162410 47 H 3.441658 4.395130 6.574602 3.930899 5.958362 48 H 4.593686 3.481194 4.884393 3.352524 5.268177 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405740 6.397996 0.000000 9 N 9.120894 11.183533 7.630403 0.000000 10 C 1.317228 1.358431 5.693024 9.864853 0.000000 11 C 2.201807 1.316914 5.647977 11.285042 2.085397 12 C 2.432742 3.601248 3.367173 10.032835 3.470693 13 C 3.305908 4.409354 2.975194 10.018128 4.293869 14 C 4.603983 5.896058 2.478616 10.050286 5.722235 15 C 5.734262 6.926675 3.180221 10.370869 6.775097 16 C 4.694263 6.421754 1.299494 8.886875 5.964203 17 C 6.013434 8.036901 2.302590 7.750881 7.326244 18 C 5.212041 7.342983 1.381418 6.859047 6.510129 19 C 8.191135 10.315357 6.490325 1.156906 9.021703 20 C 5.585352 7.821834 2.466975 5.385415 6.794249 21 C 6.483496 8.736106 3.729494 4.826090 7.647387 22 C 7.202670 9.446448 4.874350 3.504855 8.253481 23 C 7.133338 9.328639 5.087712 2.591600 8.087176 24 C 6.322675 8.473370 4.253272 3.507912 7.278883 25 C 5.496855 7.681012 2.874709 4.829508 6.591610 26 C 4.055358 4.388746 4.436090 11.362536 4.686234 27 C 4.435922 4.483454 5.202351 11.549747 4.812319 28 C 5.526291 5.073461 6.548388 12.868135 5.673283 29 C 6.217059 5.551855 7.214573 13.945309 6.355012 30 C 5.952554 5.471634 6.687909 13.800500 6.259762 31 C 4.938838 4.910877 5.360952 12.572979 5.474840 32 H 2.097375 2.149941 6.306046 9.547403 1.080732 33 H 3.230636 2.143582 6.153144 12.238685 3.144724 34 H 3.183368 4.948422 1.961197 8.168743 4.305834 35 H 5.087972 6.147962 3.317772 10.941567 6.150213 36 H 6.884308 8.930876 3.344343 7.699995 8.181734 37 H 6.847242 9.059639 4.065126 5.629828 8.038694 38 H 8.028162 10.253060 5.831574 3.483623 9.046587 39 H 6.587837 8.618300 4.893809 3.489406 7.420572 40 H 5.097095 7.171674 2.528028 5.643668 6.169054 41 H 4.220469 4.524275 4.955776 10.755282 4.599023 42 H 7.165171 6.279516 8.287540 14.949228 7.182973 43 H 6.744899 6.151153 7.440583 14.702861 7.030080 44 H 3.259606 3.965358 4.086841 10.966429 4.120350 45 H 2.507166 4.178442 2.754709 9.210405 3.736046 46 H 5.621555 6.933397 3.006160 9.654366 6.640436 47 H 6.627313 7.918415 3.469832 10.538791 7.732028 48 H 6.095221 6.952791 4.188059 11.338061 6.996791 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380479 1.552109 0.000000 14 C 4.801642 2.546743 1.563646 0.000000 15 C 5.891883 3.919459 2.561059 1.535051 0.000000 16 C 5.455923 2.975751 2.527326 1.506669 2.481831 17 C 7.229063 4.805544 4.827556 3.916472 4.667634 18 C 6.667985 4.391132 4.281428 3.673977 4.351636 19 C 10.330414 8.961148 8.939232 8.924432 9.274627 20 C 7.366224 5.365347 5.294164 4.938759 5.488081 21 C 8.345235 6.398612 6.530847 6.145097 6.774875 22 C 9.214931 7.475302 7.596908 7.342415 7.890608 23 C 9.213322 7.668116 7.634494 7.542101 7.939759 24 C 8.334146 6.830262 6.609480 6.601388 6.880621 25 C 7.367810 5.636502 5.356518 5.241275 5.570735 26 C 3.313415 2.514659 1.525440 2.537089 3.000438 27 C 3.711255 3.579588 2.535115 3.621903 3.666172 28 C 4.379440 4.715228 3.805638 4.765441 4.658593 29 C 4.705259 5.072307 4.346935 5.118572 5.099411 30 C 4.392307 4.384550 3.843941 4.416957 4.642280 31 C 3.702388 3.103891 2.557426 3.121709 3.620383 32 H 3.128339 4.456547 5.220768 6.623059 7.623283 33 H 1.080486 2.867040 3.580525 4.883177 5.917506 34 H 4.326791 2.644614 1.931328 2.507984 3.107129 35 H 4.933359 2.744574 2.164613 1.092171 2.154604 36 H 8.153324 5.766530 5.886879 4.952379 5.664533 37 H 8.588775 6.547063 6.816578 6.306917 7.048961 38 H 10.049070 8.333789 8.556357 8.272501 8.869298 39 H 8.580976 7.288479 6.952827 7.078235 7.223021 40 H 6.822610 5.152496 4.643013 4.617548 4.797697 41 H 3.979930 3.821845 2.729824 3.865830 3.819172 42 H 5.535992 6.119009 5.429691 6.169035 6.063387 43 H 5.047560 5.061104 4.689136 5.087622 5.353318 44 H 2.737439 1.090178 2.183710 2.824587 4.234392 45 H 3.301974 1.089541 2.177439 2.730619 4.176340 46 H 6.050606 4.215426 2.777055 2.167137 1.091028 47 H 6.849799 4.714549 3.512395 2.173208 1.092111 48 H 5.885025 4.246417 2.832498 2.175840 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718353 3.028918 2.501466 3.717648 1.398531 22 C 5.973396 4.403678 3.772249 2.452564 2.418837 23 C 6.320791 5.198295 4.267479 1.434696 2.793822 24 C 5.540145 4.932870 3.762616 2.453798 2.418188 25 C 4.158403 3.753232 2.486498 3.719713 1.397670 26 C 3.869847 6.254719 5.768852 10.311370 6.779075 27 C 4.880527 7.249792 6.575019 10.562579 7.396988 28 C 6.130257 8.536180 7.923464 11.900633 8.774649 29 C 6.575742 8.987579 8.560702 12.938530 9.562231 30 C 5.867743 8.211918 7.964560 12.743799 9.100190 31 C 4.528025 6.853845 6.612102 11.496465 7.769605 32 H 6.742748 7.914513 7.011080 8.798012 7.081363 33 H 5.746396 7.658119 7.228184 11.255222 8.074435 34 H 2.474106 4.225378 3.211213 7.113455 3.810175 35 H 2.119766 4.262940 4.330782 9.802261 5.703117 36 H 3.490691 1.079139 2.203809 6.596906 2.931261 37 H 4.821514 2.743970 2.723856 4.582881 2.157279 38 H 6.860839 5.069334 4.645773 2.670527 3.401931 39 H 6.182211 5.870263 4.631731 2.672864 3.401049 40 H 3.778537 4.019628 2.684245 4.593210 2.146479 41 H 4.904317 7.156600 6.307580 9.811067 6.943507 42 H 7.639394 10.053124 9.636628 13.957819 10.632567 43 H 6.506237 8.763138 8.656881 13.628122 9.867356 44 H 3.400097 5.170502 5.022257 9.879272 6.135979 45 H 2.558898 3.944009 3.543077 8.124830 4.482526 46 H 2.770013 4.799526 4.202650 8.595189 5.103898 47 H 2.686098 4.466762 4.388919 9.434116 5.580491 48 H 3.436650 5.700032 5.408255 10.257283 6.537457 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042209 9.084507 9.045273 7.945149 6.735445 27 C 8.719945 9.630809 9.394166 8.181357 7.095166 28 C 10.100134 11.012932 10.754773 9.521485 8.457542 29 C 10.849768 11.861615 11.730232 10.552590 9.408143 30 C 10.321288 11.431546 11.461745 10.378808 9.147412 31 C 8.966280 10.098759 10.187338 9.154914 7.893481 32 H 7.840330 8.276772 8.007389 7.256784 6.763138 33 H 9.082945 10.036300 10.088836 9.190103 8.144362 34 H 5.130301 6.017345 5.859936 4.746410 3.564661 35 H 6.797624 8.066601 8.396716 7.543974 6.170917 36 H 2.929300 4.245967 5.259990 5.268304 4.272720 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141937 1.082839 41 H 8.285362 9.081961 8.713655 7.448260 6.462962 42 H 11.926885 12.928203 12.768830 11.570967 10.447650 43 H 11.040695 12.203106 12.317359 11.281461 10.017607 44 H 7.090759 8.244613 8.557816 7.786995 6.556611 45 H 5.413437 6.511710 6.812624 6.099596 4.913795 46 H 6.457850 7.445126 7.323696 6.167829 4.937695 47 H 6.776716 7.932030 8.084726 7.119875 5.808039 48 H 7.837837 8.941703 8.944288 7.835650 6.553133 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660984 5.655549 6.493301 7.263084 7.268251 33 H 3.139854 3.619031 4.026044 4.049323 3.616188 34 H 3.201536 3.615001 4.998082 5.879699 5.637723 35 H 2.758640 4.033985 4.985821 5.040574 4.088541 36 H 7.308536 8.324967 9.605882 10.026610 9.206694 37 H 8.337313 9.155020 10.520327 11.155532 10.503059 38 H 10.059594 10.651300 12.034975 12.853471 12.377017 39 H 8.172525 8.225610 9.514281 10.638449 10.605561 40 H 5.921309 6.165134 7.505894 8.506499 8.338083 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726118 3.969148 4.899074 4.952535 4.021217 45 H 3.460110 4.490121 5.708640 6.124917 5.416834 46 H 3.319195 3.651092 4.734068 5.440764 5.224085 47 H 4.011039 4.727882 5.640796 5.965557 5.414585 48 H 2.674017 3.196307 3.933210 4.245555 3.861640 31 32 33 34 35 31 C 0.000000 32 H 6.516403 0.000000 33 H 3.128574 4.158445 0.000000 34 H 4.437025 4.934836 4.911484 0.000000 35 H 2.822065 7.124882 4.814853 3.506071 0.000000 36 H 7.851687 8.718860 8.589443 5.264575 5.207350 37 H 9.126941 8.298094 9.263302 5.657358 6.806065 38 H 11.029204 9.025797 10.875320 7.038970 8.934049 39 H 9.456466 7.310576 9.459361 5.028701 8.083658 40 H 7.142009 6.411285 7.557616 2.781523 5.630639 41 H 3.363022 5.301001 4.159812 3.175946 4.518454 42 H 3.383933 8.049211 4.813667 6.931871 6.047477 43 H 2.131760 8.058610 4.140116 6.556103 4.556143 44 H 2.785538 5.155753 2.705631 3.635894 2.578563 45 H 4.092607 4.583711 3.796960 2.550768 3.021590 46 H 4.245159 7.382235 6.227228 2.679922 3.059485 47 H 4.435595 8.574522 6.848993 3.916093 2.519366 48 H 3.077749 7.890653 5.746810 3.777908 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318200 0.000000 38 H 4.710392 2.458442 0.000000 39 H 6.280033 4.949500 4.293819 0.000000 40 H 4.740679 4.289743 4.949693 2.472886 0.000000 41 H 8.232530 8.831852 10.124661 7.389820 5.487331 42 H 11.088054 12.237951 13.925133 11.616241 9.525918 43 H 9.708414 11.138190 13.116493 11.561480 9.251062 44 H 6.066364 7.098781 9.049593 8.302088 6.116733 45 H 4.852549 5.510608 7.327842 6.672106 4.604462 46 H 5.807930 6.890395 8.470675 6.393430 4.055711 47 H 5.354461 6.961433 8.862512 7.537812 5.147926 48 H 6.693409 8.112300 9.930218 8.103212 5.716286 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458662 5.951104 4.496246 0.000000 45 H 4.572984 7.182441 6.060079 1.771719 0.000000 46 H 3.492020 6.395887 6.057929 4.764047 4.401447 47 H 4.896169 6.880264 5.993625 4.925803 4.822363 48 H 3.557673 5.141862 4.557516 4.424710 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308880 0.0724179 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5215017586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000017 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1334 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1285 224. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 0.000000034 -0.000000457 -0.000000517 2 9 0.000000137 -0.000000127 -0.000000030 3 9 0.000000678 0.000000867 0.000000430 4 8 0.000000146 0.000000218 0.000000179 5 7 -0.000000339 -0.000000098 0.000000341 6 7 -0.000000397 0.000000215 0.000000333 7 7 -0.000000424 0.000000330 0.000000744 8 7 0.000000095 -0.000000383 -0.000000206 9 7 -0.000000408 -0.000000189 0.000000087 10 6 -0.000000459 0.000000534 0.000000843 11 6 -0.000000272 0.000000585 0.000000721 12 6 -0.000000245 -0.000000059 0.000000039 13 6 0.000000203 0.000000021 -0.000000067 14 6 0.000000144 -0.000000132 -0.000000323 15 6 0.000000571 -0.000000072 -0.000000390 16 6 -0.000000182 -0.000000376 -0.000000483 17 6 -0.000000171 -0.000000598 -0.000000495 18 6 -0.000000182 -0.000000406 -0.000000275 19 6 -0.000000184 -0.000000228 0.000000134 20 6 -0.000000171 -0.000000353 -0.000000203 21 6 -0.000000419 -0.000000485 -0.000000354 22 6 -0.000000470 -0.000000447 -0.000000154 23 6 -0.000000356 -0.000000240 -0.000000106 24 6 -0.000000054 -0.000000135 -0.000000077 25 6 -0.000000141 -0.000000080 -0.000000097 26 6 0.000000133 0.000000284 0.000000065 27 6 0.000000408 0.000000507 0.000000183 28 6 0.000000649 0.000000567 0.000000215 29 6 0.000000516 0.000000551 0.000000214 30 6 0.000000358 0.000000295 0.000000002 31 6 0.000000182 0.000000085 0.000000091 32 1 -0.000000593 0.000000465 0.000000881 33 1 -0.000000331 0.000000253 0.000000491 34 1 0.000000131 0.000000082 0.000000104 35 1 0.000000137 -0.000000216 -0.000000374 36 1 -0.000000264 -0.000000744 -0.000000602 37 1 -0.000000506 -0.000000652 -0.000000405 38 1 -0.000000569 -0.000000604 -0.000000216 39 1 0.000000025 0.000000072 0.000000092 40 1 0.000000102 0.000000011 -0.000000103 41 1 0.000000446 0.000000546 0.000000251 42 1 0.000000644 0.000000651 0.000000226 43 1 0.000000340 0.000000212 -0.000000008 44 1 -0.000000322 -0.000000094 -0.000000001 45 1 -0.000000323 -0.000000163 0.000000082 46 1 0.000000535 0.000000074 -0.000000330 47 1 0.000000543 -0.000000186 -0.000000590 48 1 0.000000628 0.000000097 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000881 RMS 0.000000371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000687 RMS 0.000000099 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= 2.96D-11 DEPred=-8.11D-12 R=-3.65D+00 Trust test=-3.65D+00 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00280 0.00316 0.00386 0.00644 0.00793 Eigenvalues --- 0.01024 0.01206 0.01462 0.01644 0.01694 Eigenvalues --- 0.01828 0.01954 0.02018 0.02122 0.02127 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02235 Eigenvalues --- 0.02240 0.02249 0.02258 0.02264 0.02278 Eigenvalues --- 0.02295 0.02304 0.02312 0.02328 0.02508 Eigenvalues --- 0.02596 0.02834 0.03307 0.03593 0.04357 Eigenvalues --- 0.04828 0.05132 0.05404 0.05488 0.05607 Eigenvalues --- 0.05745 0.06036 0.06144 0.06538 0.07086 Eigenvalues --- 0.07364 0.08259 0.09141 0.09573 0.12797 Eigenvalues --- 0.15637 0.15852 0.15921 0.15994 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16028 Eigenvalues --- 0.16035 0.16098 0.16911 0.17334 0.17690 Eigenvalues --- 0.19345 0.19933 0.21528 0.22041 0.22314 Eigenvalues --- 0.22661 0.23047 0.23400 0.23632 0.23902 Eigenvalues --- 0.24151 0.24670 0.24980 0.25001 0.25104 Eigenvalues --- 0.25335 0.25681 0.25897 0.26188 0.26996 Eigenvalues --- 0.28595 0.29015 0.29572 0.30633 0.31107 Eigenvalues --- 0.32914 0.34378 0.34479 0.34602 0.34726 Eigenvalues --- 0.34769 0.35028 0.35107 0.35373 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35633 0.35669 Eigenvalues --- 0.35881 0.35986 0.36104 0.36698 0.38125 Eigenvalues --- 0.39782 0.40361 0.40819 0.42707 0.42853 Eigenvalues --- 0.43421 0.44420 0.45898 0.46107 0.47017 Eigenvalues --- 0.47225 0.47302 0.47761 0.48052 0.48329 Eigenvalues --- 0.48451 0.49090 0.50445 0.52295 0.52531 Eigenvalues --- 0.53207 0.53982 0.55696 0.59828 0.63449 Eigenvalues --- 0.66635 1.20322 1.31350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.78590369D-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= 2.80396001D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 -0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 -0.00000 -0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 -0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 -0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61646 0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 -0.00000 0.00000 0.00000 0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 -0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D106 3.12376 0.00000 0.00000 0.00000 0.00000 3.12376 D107 -3.13786 0.00000 0.00000 0.00000 0.00000 -3.13786 D108 0.00030 0.00000 0.00000 0.00000 0.00000 0.00031 D109 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D110 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D116 3.14044 0.00000 0.00000 0.00000 0.00000 3.14044 D117 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D118 -3.14104 0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13851 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.900609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972940 7.928229 6.664844 2 9 0 -2.016158 10.804510 2.820273 3 9 0 2.344728 9.414227 -0.075985 4 8 0 1.087828 8.427466 4.442850 5 7 0 1.127868 11.183921 5.098867 6 7 0 2.113242 10.903750 5.981219 7 7 0 2.743702 12.571491 4.596196 8 7 0 -0.486053 7.382798 6.488526 9 7 0 3.760031 4.253300 12.002150 10 6 0 3.054932 11.759030 5.639448 11 6 0 1.526703 12.177252 4.283540 12 6 0 -0.105707 10.428691 5.104394 13 6 0 -0.056821 9.192873 4.166628 14 6 0 -1.345883 8.330523 4.365782 15 6 0 -1.351016 7.105468 3.440798 16 6 0 -1.469449 7.876123 5.796972 17 6 0 -2.189792 7.236984 8.030580 18 6 0 -0.870081 7.019983 7.764928 19 6 0 2.981395 4.724894 11.288178 20 6 0 0.124258 6.439272 8.684715 21 6 0 -0.111594 6.383516 10.062087 22 6 0 0.818869 5.820906 10.917630 23 6 0 2.013438 5.307982 10.404199 24 6 0 2.264004 5.367341 9.031248 25 6 0 1.324896 5.929133 8.183008 26 6 0 0.055934 9.654892 2.717217 27 6 0 1.166444 9.314374 1.949497 28 6 0 1.262911 9.758375 0.642228 29 6 0 0.289379 10.541628 0.048760 30 6 0 -0.823599 10.889368 0.803619 31 6 0 -0.916902 10.443656 2.108419 32 1 0 3.998575 11.804298 6.164301 33 1 0 0.904293 12.576090 3.495514 34 1 0 0.953510 8.014717 5.316068 35 1 0 -2.208344 8.957931 4.130498 36 1 0 -2.739655 7.013096 8.931727 37 1 0 -1.023520 6.799260 10.475487 38 1 0 0.630521 5.783487 11.984227 39 1 0 3.191738 4.971199 8.635012 40 1 0 1.514476 5.971092 7.117719 41 1 0 1.950169 8.707150 2.381129 42 1 0 0.405454 10.868372 -0.977353 43 1 0 -1.620079 11.499980 0.395491 44 1 0 -0.926494 11.086838 4.818665 45 1 0 -0.258423 10.105046 6.133486 46 1 0 -0.459439 6.501158 3.614699 47 1 0 -2.233427 6.489522 3.626991 48 1 0 -1.363283 7.411819 2.393486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895829 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655784 4.232945 4.793054 0.000000 5 N 5.465202 3.901390 5.602826 2.833726 0.000000 6 N 5.932142 5.201286 6.241954 3.090313 1.352036 7 N 7.649782 5.378883 5.653032 4.465241 2.188366 8 N 2.552095 5.244560 7.431879 2.784461 4.357113 9 N 9.344776 12.672394 13.210586 9.039212 10.130010 10 C 7.215379 5.880034 6.218413 4.049773 2.082439 11 C 6.631107 4.071539 5.225794 3.778741 1.345561 12 C 4.111974 3.001378 5.819802 2.422203 1.446413 13 C 4.042790 2.872115 4.880184 1.404410 2.497365 14 C 2.845142 2.993072 5.875740 2.436860 3.846913 15 C 3.701627 3.809249 5.599701 2.949533 5.052508 16 C 1.736778 4.211303 7.169751 2.945724 4.263207 17 C 1.719411 6.317015 9.540370 5.003183 5.931283 18 C 2.541085 6.331331 8.806096 4.104950 5.332735 19 C 8.190890 11.560393 12.310133 8.009566 9.135763 20 C 3.986165 7.617635 9.514762 4.782760 6.031354 21 C 4.702627 8.695770 10.862745 6.098538 7.015248 22 C 6.074933 9.921737 11.666181 6.984931 7.919306 23 C 6.761097 10.196342 11.260784 6.791584 7.966018 24 C 6.291550 9.298322 9.966217 5.639250 7.112455 25 C 4.977208 7.980656 9.022023 4.504070 6.096190 26 C 5.266801 2.371879 3.619181 2.355672 3.026422 27 C 6.425760 3.620458 2.345400 2.647565 3.662681 28 C 7.587079 4.073153 1.343353 4.030720 4.681031 29 C 7.825927 3.614678 2.347564 4.941178 5.159379 30 C 6.909556 2.344417 3.603893 4.791505 4.726960 31 C 5.596040 1.358424 4.058273 3.678795 3.697548 32 H 7.992275 6.954071 6.883954 4.778999 3.124255 33 H 6.832290 3.481878 4.982754 4.259367 2.135149 34 H 4.152551 4.778165 5.741807 0.975147 3.181420 35 H 2.840387 2.272329 6.215559 3.353163 4.125904 36 H 2.455738 7.228287 10.618627 6.066307 6.858887 37 H 4.426716 8.696531 11.380540 6.595570 7.263729 38 H 6.773528 10.779314 12.710998 8.004505 8.764714 39 H 7.115394 9.744787 9.815263 5.826357 7.440550 40 H 4.916542 7.368538 8.018346 3.656600 5.603465 41 H 6.572209 4.508161 2.587091 2.252233 3.767848 42 H 8.857830 4.504470 2.586076 5.983499 6.127145 43 H 7.341145 2.553453 4.504704 5.757970 5.456451 44 H 4.192031 2.293610 6.120140 3.357229 2.075655 45 H 3.519869 3.815267 6.768394 2.735857 2.038678 46 H 4.202095 4.644710 5.474529 2.605864 5.162419 47 H 3.441701 4.395125 6.574605 3.930901 5.958364 48 H 4.593710 3.481199 4.884391 3.352519 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257682 0.000000 8 N 4.405769 6.398029 0.000000 9 N 9.120965 11.183621 7.630403 0.000000 10 C 1.317228 1.358431 5.693058 9.864944 0.000000 11 C 2.201806 1.316914 5.648003 11.285110 2.085397 12 C 2.432743 3.601248 3.367187 10.032867 3.470695 13 C 3.305906 4.409367 2.975201 10.018141 4.293875 14 C 4.603986 5.896067 2.478614 10.050285 5.722242 15 C 5.734263 6.926692 3.180207 10.370844 6.775107 16 C 4.694268 6.421759 1.299494 8.886875 5.964210 17 C 6.013415 8.036873 2.302590 7.750880 7.326222 18 C 5.212052 7.342993 1.381418 6.859047 6.510143 19 C 8.191201 10.315436 6.490325 1.156906 9.021786 20 C 5.585384 7.821866 2.466975 5.385415 6.794286 21 C 6.483509 8.736116 3.729494 4.826090 7.647403 22 C 7.202698 9.446477 4.874350 3.504855 8.253514 23 C 7.133396 9.328706 5.087712 2.591600 8.087248 24 C 6.322755 8.473463 4.253271 3.507912 7.278980 25 C 5.496924 7.681090 2.874708 4.829508 6.591692 26 C 4.055351 4.388759 4.436094 11.362549 4.686237 27 C 4.435914 4.483478 5.202357 11.549762 4.812325 28 C 5.526280 5.073483 6.548392 12.868151 5.673286 29 C 6.217048 5.551866 7.214575 13.945324 6.355010 30 C 5.952545 5.471637 6.687910 13.800513 6.259757 31 C 4.938830 4.910879 5.360953 12.572992 5.474837 32 H 2.097376 2.149941 6.306082 9.547510 1.080732 33 H 3.230636 2.143583 6.153167 12.238747 3.144724 34 H 3.183382 4.948454 1.961204 8.168753 4.305860 35 H 5.087975 6.147963 3.317774 10.941570 6.150216 36 H 6.884279 8.930833 3.344343 7.699993 8.181700 37 H 6.847230 9.059618 4.065126 5.629829 8.038678 38 H 8.028178 10.253074 5.831574 3.483623 9.046606 39 H 6.587938 8.618423 4.893808 3.489406 7.420698 40 H 5.097183 7.171775 2.528026 5.643668 6.169158 41 H 4.220461 4.524307 4.955784 10.755298 4.599034 42 H 7.165160 6.279527 8.287543 14.949243 7.182971 43 H 6.744890 6.151149 7.440583 14.702873 7.030073 44 H 3.259609 3.965353 4.086849 10.966458 4.120349 45 H 2.507171 4.178440 2.754724 9.210436 3.736047 46 H 5.621558 6.933425 3.006140 9.654332 6.640454 47 H 6.627317 7.918429 3.469818 10.538763 7.732039 48 H 6.095215 6.952804 4.188046 11.338035 6.996795 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380493 1.552108 0.000000 14 C 4.801650 2.546742 1.563647 0.000000 15 C 5.891899 3.919458 2.561060 1.535051 0.000000 16 C 5.455925 2.975745 2.527325 1.506669 2.481832 17 C 7.229031 4.805514 4.827545 3.916472 4.667648 18 C 6.667988 4.391128 4.281426 3.673975 4.351633 19 C 10.330476 8.961177 8.939244 8.924431 9.274604 20 C 7.366248 5.365356 5.294168 4.938757 5.488070 21 C 8.345238 6.398609 6.530844 6.145095 6.774869 22 C 9.214951 7.475309 7.596909 7.342413 7.890596 23 C 9.213373 7.668140 7.634504 7.542100 7.939739 24 C 8.334220 6.830298 6.609497 6.601386 6.880594 25 C 7.367874 5.636533 5.356533 5.241273 5.570711 26 C 3.313431 2.514658 1.525440 2.537088 3.000440 27 C 3.711282 3.579587 2.535116 3.621904 3.666176 28 C 4.379464 4.715227 3.805638 4.765441 4.658597 29 C 4.705274 5.072306 4.346934 5.118570 5.099414 30 C 4.392313 4.384548 3.843940 4.416954 4.642282 31 C 3.702393 3.103889 2.557424 3.121705 3.620385 32 H 3.128339 4.456549 5.220773 6.623067 7.623293 33 H 1.080487 2.867039 3.580543 4.883185 5.917526 34 H 4.326819 2.644620 1.931329 2.507984 3.107122 35 H 4.933358 2.744575 2.164614 1.092171 2.154603 36 H 8.153279 5.766493 5.886866 4.952379 5.664552 37 H 8.588751 6.547044 6.816567 6.306915 7.048962 38 H 10.049077 8.333789 8.556354 8.272500 8.869289 39 H 8.581075 7.288527 6.952850 7.078233 7.222989 40 H 6.822693 5.152539 4.643037 4.617545 4.797666 41 H 3.979962 3.821845 2.729825 3.865832 3.819176 42 H 5.536006 6.119007 5.429690 6.169032 6.063390 43 H 5.047560 5.061101 4.689135 5.087618 5.353319 44 H 2.737432 1.090178 2.183709 2.824582 4.234388 45 H 3.301971 1.089541 2.177437 2.730619 4.176338 46 H 6.050632 4.215428 2.777059 2.167137 1.091028 47 H 6.849811 4.714548 3.512396 2.173207 1.092111 48 H 5.885039 4.246415 2.832496 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607853 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718353 3.028917 2.501466 3.717648 1.398531 22 C 5.973396 4.403678 3.772249 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540145 4.932870 3.762616 2.453798 2.418188 25 C 4.158402 3.753231 2.486498 3.719713 1.397670 26 C 3.869845 6.254710 5.768851 10.311381 6.779079 27 C 4.880529 7.249789 6.575022 10.562592 7.396994 28 C 6.130257 8.536177 7.923466 11.900646 8.774655 29 C 6.575739 8.987570 8.560701 12.938543 9.562234 30 C 5.867737 8.211903 7.964555 12.743810 9.100190 31 C 4.528018 6.853830 6.612097 11.496475 7.769605 32 H 6.742757 7.914495 7.011098 8.798110 7.081406 33 H 5.746394 7.658082 7.228183 11.255276 8.074453 34 H 2.474107 4.225375 3.211215 7.113463 3.810180 35 H 2.119766 4.262938 4.330782 9.802264 5.703119 36 H 3.490691 1.079139 2.203808 6.596904 2.931261 37 H 4.821513 2.743969 2.723856 4.582882 2.157279 38 H 6.860840 5.069333 4.645773 2.670527 3.401931 39 H 6.182210 5.870263 4.631731 2.672864 3.401049 40 H 3.778535 4.019627 2.684244 4.593211 2.146479 41 H 4.904322 7.156603 6.307586 9.811081 6.943516 42 H 7.639391 10.053116 9.636627 13.957832 10.632570 43 H 6.506229 8.763120 8.656874 13.628132 9.867355 44 H 3.400084 5.170464 5.022247 9.879298 6.135983 45 H 2.558891 3.943974 3.543070 8.124858 4.482534 46 H 2.770012 4.799538 4.202643 8.595157 5.103880 47 H 2.686102 4.466789 4.388921 9.434091 5.580481 48 H 3.436651 5.700045 5.408251 10.257258 6.537445 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042206 9.084508 9.045283 7.945165 6.735459 27 C 8.719944 9.630812 9.394177 8.181375 7.095183 28 C 10.100133 11.012935 10.754784 9.521503 8.457559 29 C 10.849765 11.861616 11.730241 10.552606 9.408156 30 C 10.321283 11.431545 11.461753 10.378822 9.147423 31 C 8.966275 10.098758 10.187345 9.154927 7.893491 32 H 7.840350 8.276814 8.007473 7.256895 6.763231 33 H 9.082944 10.036315 10.088881 9.190169 8.144417 34 H 5.130298 6.017345 5.859944 4.746426 3.564679 35 H 6.797626 8.066604 8.396719 7.543976 6.170919 36 H 2.929299 4.245965 5.259988 5.268303 4.272720 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285364 9.081965 8.713667 7.448281 6.462982 42 H 11.926882 12.928204 12.768840 11.570983 10.447663 43 H 11.040688 12.203104 12.317366 11.281474 10.017616 44 H 7.090753 8.244617 8.557836 7.787026 6.556636 45 H 5.413433 6.511716 6.812647 6.099632 4.913826 46 H 6.457836 7.445107 7.323667 6.167794 4.937662 47 H 6.776715 7.932022 8.084704 7.119843 5.808011 48 H 7.837830 8.941690 8.944267 7.835623 6.553109 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660985 5.655552 6.493301 7.263079 7.268244 33 H 3.139881 3.619072 4.026085 4.049354 3.616205 34 H 3.201537 3.615003 4.998085 5.879701 5.637724 35 H 2.758636 4.033982 4.985815 5.040566 4.088532 36 H 7.308525 8.324964 9.605878 10.026599 9.206676 37 H 8.337302 9.155012 10.520319 11.155522 10.503046 38 H 10.059592 10.651299 12.034973 12.853469 12.377014 39 H 8.172548 8.225637 9.514307 10.638473 10.605582 40 H 5.921330 6.165159 7.505917 8.506519 8.338099 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377233 2.164415 1.083419 44 H 2.726117 3.969149 4.899075 4.952534 4.021216 45 H 3.460109 4.490120 5.708639 6.124915 5.416832 46 H 3.319205 3.651106 4.734083 5.440777 5.224095 47 H 4.011039 4.727885 5.640797 5.965555 5.414581 48 H 2.674016 3.196305 3.933209 4.245555 3.861643 31 32 33 34 35 31 C 0.000000 32 H 6.516398 0.000000 33 H 3.128587 4.158446 0.000000 34 H 4.437025 4.934860 4.911513 0.000000 35 H 2.822056 7.124886 4.814850 3.506073 0.000000 36 H 7.851668 8.718830 8.589392 5.264570 5.207348 37 H 9.126928 8.298082 9.263274 5.657348 6.806067 38 H 11.029200 9.025823 10.875322 7.038967 8.934052 39 H 9.456485 7.310721 9.459451 5.028723 8.083660 40 H 7.142024 6.411400 7.557691 2.781553 5.630638 41 H 3.363022 5.301008 4.159857 3.175950 4.518453 42 H 3.383933 8.049205 4.813697 6.931873 6.047468 43 H 2.131760 8.058601 4.140122 6.556103 4.556132 44 H 2.785535 5.155753 2.705619 3.635897 2.578557 45 H 4.092605 4.583714 3.796954 2.550770 3.021594 46 H 4.245166 7.382252 6.227259 2.679914 3.059485 47 H 4.435591 8.574534 6.849005 3.916090 2.519363 48 H 3.077752 7.890656 5.746831 3.777896 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318198 0.000000 38 H 4.710390 2.458443 0.000000 39 H 6.280032 4.949500 4.293819 0.000000 40 H 4.740678 4.289742 4.949693 2.472887 0.000000 41 H 8.232533 8.831846 10.124661 7.389849 5.487361 42 H 11.088044 12.237940 13.925130 11.616264 9.525938 43 H 9.708393 11.138176 13.116488 11.561499 9.251075 44 H 6.066317 7.098758 9.049591 8.302131 6.116767 45 H 4.852507 5.510587 7.327841 6.672153 4.604505 46 H 5.807947 6.890389 8.470658 6.393388 4.055670 47 H 5.354495 6.961445 8.862509 7.537771 5.147886 48 H 6.693428 8.112300 9.930208 8.103178 5.716256 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458664 5.951104 4.496244 0.000000 45 H 4.572983 7.182439 6.060077 1.771719 0.000000 46 H 3.492034 6.395900 6.057937 4.764046 4.401444 47 H 4.896174 6.880262 5.993619 4.925797 4.822362 48 H 3.557668 5.141862 4.557520 4.424708 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308882 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5206321740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3325 1986. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2964 2787. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000228 -0.000000746 -0.000000585 2 9 -0.000000032 0.000000001 -0.000000251 3 9 0.000000750 0.000000822 0.000000365 4 8 0.000000086 0.000000221 -0.000000046 5 7 -0.000000150 0.000000214 0.000000382 6 7 -0.000000540 0.000000135 0.000000747 7 7 -0.000000471 0.000000583 0.000000835 8 7 -0.000000076 -0.000000155 -0.000000278 9 7 -0.000000378 -0.000000104 0.000000075 10 6 -0.000000652 0.000000227 0.000000470 11 6 -0.000000399 0.000000113 0.000000431 12 6 -0.000000198 0.000000060 0.000000299 13 6 0.000000051 0.000000084 0.000000050 14 6 0.000000213 -0.000000214 -0.000000242 15 6 0.000000486 0.000000003 -0.000000406 16 6 0.000000390 -0.000000103 -0.000000207 17 6 -0.000000232 -0.000000622 -0.000000510 18 6 -0.000000113 -0.000000374 -0.000000340 19 6 -0.000000308 -0.000000295 0.000000081 20 6 -0.000000194 -0.000000361 -0.000000266 21 6 -0.000000374 -0.000000532 -0.000000263 22 6 -0.000000494 -0.000000427 -0.000000188 23 6 -0.000000270 -0.000000221 -0.000000082 24 6 -0.000000080 -0.000000057 -0.000000052 25 6 -0.000000044 -0.000000133 -0.000000131 26 6 0.000000424 0.000000172 0.000000094 27 6 0.000000403 0.000000460 0.000000232 28 6 0.000000460 0.000000657 0.000000285 29 6 0.000000550 0.000000502 0.000000207 30 6 0.000000353 0.000000295 0.000000115 31 6 0.000000319 0.000000220 -0.000000122 32 1 -0.000000591 0.000000430 0.000000872 33 1 -0.000000260 0.000000278 0.000000452 34 1 -0.000000000 0.000000136 -0.000000022 35 1 0.000000175 -0.000000255 -0.000000312 36 1 -0.000000342 -0.000000819 -0.000000628 37 1 -0.000000502 -0.000000721 -0.000000359 38 1 -0.000000597 -0.000000609 -0.000000213 39 1 0.000000044 0.000000095 0.000000077 40 1 0.000000116 -0.000000011 -0.000000053 41 1 0.000000445 0.000000517 0.000000272 42 1 0.000000632 0.000000648 0.000000253 43 1 0.000000345 0.000000227 -0.000000001 44 1 -0.000000205 -0.000000143 0.000000140 45 1 -0.000000332 -0.000000101 0.000000104 46 1 0.000000607 0.000000056 -0.000000308 47 1 0.000000596 -0.000000178 -0.000000587 48 1 0.000000618 0.000000027 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000872 RMS 0.000000374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000609 RMS 0.000000090 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= -3.18D-11 DEPred=-3.90D-11 R= 8.16D-01 Trust test= 8.16D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00280 0.00316 0.00386 0.00644 0.00793 Eigenvalues --- 0.01024 0.01206 0.01462 0.01644 0.01694 Eigenvalues --- 0.01828 0.01954 0.02018 0.02122 0.02127 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02235 Eigenvalues --- 0.02240 0.02249 0.02258 0.02264 0.02278 Eigenvalues --- 0.02295 0.02304 0.02312 0.02328 0.02508 Eigenvalues --- 0.02596 0.02834 0.03307 0.03593 0.04357 Eigenvalues --- 0.04828 0.05132 0.05404 0.05488 0.05607 Eigenvalues --- 0.05745 0.06036 0.06144 0.06538 0.07086 Eigenvalues --- 0.07364 0.08259 0.09141 0.09573 0.12797 Eigenvalues --- 0.15637 0.15852 0.15921 0.15994 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16028 Eigenvalues --- 0.16035 0.16098 0.16911 0.17334 0.17690 Eigenvalues --- 0.19345 0.19933 0.21528 0.22041 0.22314 Eigenvalues --- 0.22661 0.23047 0.23400 0.23632 0.23902 Eigenvalues --- 0.24151 0.24670 0.24980 0.25001 0.25104 Eigenvalues --- 0.25335 0.25681 0.25897 0.26188 0.26996 Eigenvalues --- 0.28595 0.29015 0.29572 0.30633 0.31107 Eigenvalues --- 0.32914 0.34378 0.34479 0.34602 0.34726 Eigenvalues --- 0.34769 0.35028 0.35107 0.35373 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35633 0.35669 Eigenvalues --- 0.35881 0.35986 0.36104 0.36698 0.38125 Eigenvalues --- 0.39782 0.40361 0.40819 0.42707 0.42853 Eigenvalues --- 0.43421 0.44420 0.45898 0.46107 0.47017 Eigenvalues --- 0.47225 0.47302 0.47761 0.48052 0.48329 Eigenvalues --- 0.48451 0.49090 0.50445 0.52295 0.52531 Eigenvalues --- 0.53207 0.53982 0.55696 0.59828 0.63449 Eigenvalues --- 0.66635 1.20322 1.31350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.14331313D-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= 2.80395997D-03 Quartic linear search produced a step of -0.23917. Iteration 1 RMS(Cart)= 0.00000630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 0.00000 -0.00000 0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 -0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 -0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 -0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 -0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 -0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 -0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 -0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 -0.00000 0.00000 -0.00000 -0.00000 2.04229 R17 2.04182 0.00000 -0.00000 0.00000 -0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 -0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 0.00000 -0.00000 0.00000 0.00000 2.05893 R21 2.95486 -0.00000 -0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 -0.00000 0.00000 -0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 -0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 -0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 -0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 -0.00000 0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 -0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 -0.00000 0.00000 0.00000 2.63974 R40 2.61647 0.00000 -0.00000 0.00000 0.00000 2.61647 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 -0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 -0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 -0.00000 0.00000 0.00000 2.04340 R47 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 -0.00000 0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 -0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 -0.00000 0.00000 0.00000 1.56136 A2 1.86977 -0.00000 -0.00000 -0.00000 -0.00000 1.86977 A3 1.90964 0.00000 0.00000 0.00000 0.00000 1.90964 A4 2.10700 -0.00000 -0.00000 -0.00000 -0.00000 2.10699 A5 2.26603 -0.00000 0.00000 -0.00000 -0.00000 2.26603 A6 1.78969 -0.00000 -0.00000 -0.00000 -0.00000 1.78969 A7 1.78750 -0.00000 -0.00000 -0.00000 -0.00000 1.78750 A8 1.96173 0.00000 0.00000 -0.00000 0.00000 1.96173 A9 2.00845 0.00000 0.00000 0.00000 0.00000 2.00845 A10 2.12399 -0.00000 -0.00000 -0.00000 -0.00000 2.12399 A11 2.15072 -0.00000 -0.00000 -0.00000 -0.00000 2.15072 A12 1.92950 -0.00000 -0.00000 -0.00000 -0.00000 1.92950 A13 2.14561 0.00000 0.00000 0.00000 0.00000 2.14561 A14 2.20805 0.00000 -0.00000 0.00000 -0.00000 2.20805 A15 1.96770 -0.00000 -0.00000 -0.00000 -0.00000 1.96770 A16 1.90274 0.00000 0.00000 -0.00000 0.00000 1.90274 A17 1.85277 0.00000 -0.00000 0.00000 0.00000 1.85277 A18 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A19 1.91619 0.00000 0.00000 0.00000 0.00000 1.91619 A20 1.89795 -0.00000 -0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 -0.00000 -0.00000 -0.00000 1.91854 A22 1.92441 -0.00000 -0.00000 -0.00000 -0.00000 1.92441 A23 1.86680 -0.00000 -0.00000 -0.00000 -0.00000 1.86680 A24 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A25 1.91266 -0.00000 0.00000 0.00000 0.00000 1.91267 A26 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A27 1.94565 -0.00000 -0.00000 -0.00000 -0.00000 1.94565 A28 1.93363 0.00000 0.00000 -0.00000 -0.00000 1.93363 A29 1.88257 0.00000 0.00000 0.00000 0.00000 1.88258 A30 1.90861 0.00000 -0.00000 -0.00000 -0.00000 1.90861 A31 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A32 1.88928 -0.00000 -0.00000 0.00000 0.00000 1.88928 A33 1.92118 -0.00000 -0.00000 0.00000 -0.00000 1.92118 A34 1.92844 -0.00000 0.00000 -0.00000 -0.00000 1.92844 A35 1.93297 0.00000 0.00000 0.00000 0.00000 1.93297 A36 1.89728 0.00000 -0.00000 -0.00000 -0.00000 1.89728 A37 1.89405 -0.00000 -0.00000 0.00000 0.00000 1.89405 A38 1.88901 -0.00000 -0.00000 -0.00000 -0.00000 1.88901 A39 1.98293 0.00000 -0.00000 -0.00000 -0.00000 1.98293 A40 2.13722 -0.00000 -0.00000 0.00000 -0.00000 2.13722 A41 2.16270 0.00000 0.00000 -0.00000 0.00000 2.16270 A42 1.92843 -0.00000 0.00000 -0.00000 0.00000 1.92843 A43 2.11136 -0.00000 -0.00000 -0.00000 -0.00000 2.11136 A44 2.24314 0.00000 0.00000 0.00000 0.00000 2.24314 A45 1.99026 -0.00000 -0.00000 0.00000 -0.00000 1.99026 A46 2.08586 -0.00000 -0.00000 -0.00000 -0.00000 2.08586 A47 2.20697 0.00000 0.00000 0.00000 0.00000 2.20697 A48 2.11367 0.00000 -0.00000 0.00000 0.00000 2.11367 A49 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A50 2.07584 -0.00000 -0.00000 -0.00000 -0.00000 2.07584 A51 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A52 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A53 2.07811 -0.00000 -0.00000 -0.00000 -0.00000 2.07811 A54 2.09074 -0.00000 0.00000 -0.00000 -0.00000 2.09074 A55 2.10104 0.00000 -0.00000 0.00000 -0.00000 2.10104 A56 2.09137 -0.00000 0.00000 0.00000 0.00000 2.09137 A57 2.09373 0.00000 0.00000 0.00000 0.00000 2.09373 A58 2.09652 0.00000 0.00000 -0.00000 -0.00000 2.09652 A59 2.09294 -0.00000 -0.00000 0.00000 -0.00000 2.09294 A60 2.09176 -0.00000 0.00000 -0.00000 -0.00000 2.09176 A61 2.09133 -0.00000 0.00000 0.00000 0.00000 2.09133 A62 2.10009 0.00000 -0.00000 0.00000 -0.00000 2.10009 A63 2.10695 0.00000 0.00000 0.00000 0.00000 2.10695 A64 2.08219 0.00000 0.00000 -0.00000 0.00000 2.08219 A65 2.09403 -0.00000 -0.00000 -0.00000 -0.00000 2.09403 A66 2.10458 -0.00000 -0.00000 -0.00000 -0.00000 2.10458 A67 2.13567 0.00000 0.00000 0.00000 0.00000 2.13567 A68 2.04279 -0.00000 -0.00000 -0.00000 -0.00000 2.04279 A69 2.09205 0.00000 0.00000 0.00000 0.00000 2.09205 A70 2.08900 -0.00000 -0.00000 -0.00000 -0.00000 2.08900 A71 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A72 2.07026 -0.00000 -0.00000 -0.00000 -0.00000 2.07026 A73 2.07425 -0.00000 -0.00000 0.00000 -0.00000 2.07425 A74 2.13868 0.00000 0.00000 0.00000 0.00000 2.13868 A75 2.06294 -0.00000 -0.00000 -0.00000 -0.00000 2.06294 A76 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0.00000 -0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 0.00000 0.00000 0.00000 -3.12467 D102 0.01280 0.00000 0.00000 0.00000 0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 D104 3.13660 0.00000 0.00000 0.00000 0.00000 3.13660 D105 -0.01440 -0.00000 -0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 -0.00000 -0.00000 0.00000 -0.00000 3.12376 D107 -3.13786 -0.00000 -0.00000 -0.00000 -0.00000 -3.13786 D108 0.00031 -0.00000 -0.00000 0.00000 -0.00000 0.00031 D109 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D111 0.00492 -0.00000 0.00000 -0.00000 -0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D113 3.14144 -0.00000 -0.00000 0.00000 -0.00000 3.14144 D114 -0.00103 -0.00000 -0.00000 0.00000 0.00000 -0.00103 D115 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D116 3.14044 -0.00000 -0.00000 0.00000 0.00000 3.14044 D117 -0.00031 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 0.00000 0.00000 -3.14104 D119 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D120 0.00144 -0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.126410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972944 7.928219 6.664842 2 9 0 -2.016158 10.804517 2.820272 3 9 0 2.344730 9.414225 -0.075980 4 8 0 1.087824 8.427466 4.442851 5 7 0 1.127869 11.183920 5.098866 6 7 0 2.113245 10.903748 5.981215 7 7 0 2.743705 12.571484 4.596185 8 7 0 -0.486054 7.382801 6.488528 9 7 0 3.760036 4.253309 12.002151 10 6 0 3.054936 11.759023 5.639437 11 6 0 1.526704 12.177247 4.283534 12 6 0 -0.105707 10.428692 5.104397 13 6 0 -0.056824 9.192875 4.166630 14 6 0 -1.345886 8.330525 4.365784 15 6 0 -1.351017 7.105470 3.440801 16 6 0 -1.469451 7.876125 5.796974 17 6 0 -2.189797 7.236974 8.030578 18 6 0 -0.870084 7.019980 7.764929 19 6 0 2.981398 4.724900 11.288179 20 6 0 0.124257 6.439271 8.684715 21 6 0 -0.111597 6.383510 10.062087 22 6 0 0.818867 5.820903 10.917630 23 6 0 2.013439 5.307986 10.404200 24 6 0 2.264007 5.367349 9.031249 25 6 0 1.324898 5.929139 8.183009 26 6 0 0.055933 9.654895 2.717219 27 6 0 1.166443 9.314374 1.949500 28 6 0 1.262912 9.758376 0.642231 29 6 0 0.289382 10.541631 0.048762 30 6 0 -0.823596 10.889373 0.803620 31 6 0 -0.916901 10.443660 2.108420 32 1 0 3.998581 11.804289 6.164287 33 1 0 0.904292 12.576084 3.495509 34 1 0 0.953504 8.014716 5.316067 35 1 0 -2.208347 8.957932 4.130500 36 1 0 -2.739661 7.013079 8.931722 37 1 0 -1.023526 6.799249 10.475487 38 1 0 0.630517 5.783481 11.984226 39 1 0 3.191743 4.971212 8.635014 40 1 0 1.514479 5.971101 7.117721 41 1 0 1.950166 8.707149 2.381133 42 1 0 0.405459 10.868375 -0.977351 43 1 0 -1.620074 11.499986 0.395491 44 1 0 -0.926494 11.086840 4.818671 45 1 0 -0.258420 10.105048 6.133490 46 1 0 -0.459440 6.501160 3.614703 47 1 0 -2.233428 6.489523 3.626992 48 1 0 -1.363284 7.411820 2.393488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895840 0.000000 3 F 8.713470 5.416505 0.000000 4 O 4.655784 4.232946 4.793051 0.000000 5 N 5.465212 3.901390 5.602820 2.833725 0.000000 6 N 5.932153 5.201286 6.241945 3.090311 1.352036 7 N 7.649792 5.378878 5.653016 4.465237 2.188366 8 N 2.552095 5.244565 7.431877 2.784459 4.357111 9 N 9.344777 12.672397 13.210579 9.039211 10.130006 10 C 7.215390 5.880031 6.218398 4.049768 2.082438 11 C 6.631116 4.071535 5.225784 3.778737 1.345561 12 C 4.111982 3.001382 5.819802 2.422203 1.446413 13 C 4.042793 2.872117 4.880184 1.404410 2.497363 14 C 2.845142 2.993077 5.875740 2.436858 3.846912 15 C 3.701622 3.809254 5.599700 2.949529 5.052505 16 C 1.736779 4.211309 7.169750 2.945723 4.263207 17 C 1.719411 6.317025 9.540369 5.003184 5.931292 18 C 2.541085 6.331338 8.806094 4.104951 5.332739 19 C 8.190891 11.560396 12.310127 8.009566 9.135760 20 C 3.986165 7.617640 9.514759 4.782760 6.031355 21 C 4.702628 8.695777 10.862743 6.098539 7.015253 22 C 6.074934 9.921743 11.666177 6.984932 7.919309 23 C 6.761097 10.196346 11.260779 6.791584 7.966016 24 C 6.291550 9.298325 9.966210 5.639248 7.112450 25 C 4.977208 7.980659 9.022017 4.504068 6.096186 26 C 5.266805 2.371879 3.619182 2.355671 3.026418 27 C 6.425761 3.620458 2.345400 2.647562 3.662676 28 C 7.587081 4.073153 1.343353 4.030718 4.681026 29 C 7.825932 3.614677 2.347564 4.941176 5.159374 30 C 6.909562 2.344417 3.603893 4.791504 4.726956 31 C 5.596047 1.358424 4.058273 3.678794 3.697545 32 H 7.992286 6.954068 6.883935 4.778994 3.124255 33 H 6.832297 3.481871 4.982745 4.259363 2.135149 34 H 4.152550 4.778167 5.741804 0.975147 3.181419 35 H 2.840388 2.272336 6.215560 3.353162 4.125905 36 H 2.455738 7.228297 10.618627 6.066308 6.858899 37 H 4.426717 8.696540 11.380540 6.595573 7.263738 38 H 6.773529 10.779321 12.710996 8.004507 8.764718 39 H 7.115394 9.744788 9.815254 5.826354 7.440541 40 H 4.916541 7.368540 8.018339 3.656596 5.603457 41 H 6.572207 4.508162 2.587091 2.252229 3.767843 42 H 8.857835 4.504469 2.586076 5.983497 6.127140 43 H 7.341153 2.553453 4.504704 5.757969 5.456448 44 H 4.192039 2.293616 6.120143 3.357229 2.075654 45 H 3.519881 3.815274 6.768393 2.735857 2.038678 46 H 4.202089 4.644714 5.474528 2.605860 5.162415 47 H 3.441694 4.395130 6.574604 3.930898 5.958363 48 H 4.593707 3.481204 4.884390 3.352514 5.268173 6 7 8 9 10 6 N 0.000000 7 N 2.257683 0.000000 8 N 4.405768 6.398026 0.000000 9 N 9.120961 11.183617 7.630402 0.000000 10 C 1.317228 1.358431 5.693056 9.864940 0.000000 11 C 2.201807 1.316914 5.648000 11.285106 2.085396 12 C 2.432743 3.601248 3.367185 10.032863 3.470693 13 C 3.305905 4.409362 2.975201 10.018140 4.293871 14 C 4.603985 5.896064 2.478615 10.050285 5.722239 15 C 5.734260 6.926685 3.180207 10.370844 6.775100 16 C 4.694268 6.421758 1.299494 8.886875 5.964209 17 C 6.013426 8.036883 2.302590 7.750881 7.326234 18 C 5.212057 7.342997 1.381418 6.859047 6.510148 19 C 8.191198 10.315434 6.490325 1.156906 9.021784 20 C 5.585386 7.821868 2.466975 5.385415 6.794289 21 C 6.483516 8.736123 3.729494 4.826090 7.647411 22 C 7.202703 9.446482 4.874350 3.504855 8.253520 23 C 7.133394 9.328705 5.087712 2.591600 8.087247 24 C 6.322748 8.473456 4.253271 3.507912 7.278973 25 C 5.496919 7.681085 2.874708 4.829508 6.591687 26 C 4.055347 4.388749 4.436094 11.362547 4.686228 27 C 4.435907 4.483465 5.202355 11.549758 4.812313 28 C 5.526273 5.073467 6.548391 12.868146 5.673271 29 C 6.217041 5.551852 7.214576 13.945320 6.354997 30 C 5.952540 5.471625 6.687912 13.800512 6.259747 31 C 4.938827 4.910870 5.360955 12.572991 5.474829 32 H 2.097375 2.149941 6.306080 9.547506 1.080732 33 H 3.230636 2.143583 6.153163 12.238742 3.144724 34 H 3.183382 4.948452 1.961201 8.168753 4.305858 35 H 5.087976 6.147962 3.317774 10.941570 6.150215 36 H 6.884293 8.930848 3.344343 7.699995 8.181716 37 H 6.847242 9.059631 4.065126 5.629829 8.038693 38 H 8.028185 10.253083 5.831574 3.483623 9.046616 39 H 6.587927 8.618411 4.893808 3.489406 7.420685 40 H 5.097173 7.171764 2.528026 5.643668 6.169147 41 H 4.220454 4.524295 4.955781 10.755292 4.599022 42 H 7.165153 6.279512 8.287543 14.949239 7.182957 43 H 6.744886 6.151138 7.440585 14.702873 7.030063 44 H 3.259608 3.965353 4.086846 10.966453 4.120348 45 H 2.507170 4.178440 2.754723 9.210430 3.736047 46 H 5.621553 6.933417 3.006139 9.654331 6.640445 47 H 6.627315 7.918423 3.469819 10.538764 7.732034 48 H 6.095211 6.952795 4.188046 11.338034 6.996787 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380489 1.552108 0.000000 14 C 4.801647 2.546743 1.563646 0.000000 15 C 5.891893 3.919459 2.561059 1.535051 0.000000 16 C 5.455923 2.975745 2.527324 1.506669 2.481832 17 C 7.229040 4.805521 4.827548 3.916472 4.667644 18 C 6.667991 4.391129 4.281427 3.673976 4.351631 19 C 10.330473 8.961173 8.939243 8.924431 9.274604 20 C 7.366249 5.365356 5.294169 4.938757 5.488068 21 C 8.345244 6.398611 6.530846 6.145095 6.774867 22 C 9.214954 7.475309 7.596910 7.342414 7.890595 23 C 9.213371 7.668137 7.634503 7.542100 7.939738 24 C 8.334214 6.830293 6.609495 6.601386 6.880594 25 C 7.367868 5.636529 5.356532 5.241273 5.570711 26 C 3.313423 2.514659 1.525440 2.537089 3.000441 27 C 3.711272 3.579587 2.535115 3.621904 3.666175 28 C 4.379453 4.715227 3.805638 4.765442 4.658597 29 C 4.705263 5.072307 4.346934 5.118572 5.099416 30 C 4.392303 4.384550 3.843940 4.416957 4.642286 31 C 3.702384 3.103891 2.557425 3.121709 3.620388 32 H 3.128339 4.456548 5.220769 6.623064 7.623286 33 H 1.080487 2.867039 3.580538 4.883181 5.917519 34 H 4.326817 2.644619 1.931328 2.507981 3.107117 35 H 4.933357 2.744577 2.164614 1.092171 2.154604 36 H 8.153291 5.766502 5.886869 4.952379 5.664546 37 H 8.588761 6.547049 6.816571 6.306916 7.048960 38 H 10.049083 8.333790 8.556356 8.272500 8.869287 39 H 8.581064 7.288520 6.952847 7.078233 7.222989 40 H 6.822684 5.152533 4.643034 4.617545 4.797667 41 H 3.979954 3.821844 2.729824 3.865831 3.819173 42 H 5.535995 6.119009 5.429691 6.169035 6.063392 43 H 5.047551 5.061104 4.689136 5.087622 5.353324 44 H 2.737433 1.090178 2.183709 2.824583 4.234390 45 H 3.301971 1.089541 2.177439 2.730622 4.176340 46 H 6.050625 4.215427 2.777058 2.167137 1.091028 47 H 6.849806 4.714549 3.512395 2.173207 1.092111 48 H 5.885032 4.246416 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607854 5.702157 0.000000 20 C 3.597708 2.533588 1.473751 4.228516 0.000000 21 C 4.718353 3.028918 2.501466 3.717648 1.398531 22 C 5.973396 4.403678 3.772250 2.452564 2.418837 23 C 6.320791 5.198294 4.267479 1.434696 2.793822 24 C 5.540144 4.932870 3.762616 2.453798 2.418188 25 C 4.158402 3.753231 2.486498 3.719713 1.397670 26 C 3.869846 6.254712 5.768852 10.311380 6.779079 27 C 4.880528 7.249789 6.575021 10.562588 7.396993 28 C 6.130257 8.536178 7.923466 11.900642 8.774654 29 C 6.575740 8.987574 8.560702 12.938540 9.562234 30 C 5.867740 8.211909 7.964558 12.743810 9.100192 31 C 4.528022 6.853835 6.612100 11.496475 7.769608 32 H 6.742757 7.914508 7.011103 8.798107 7.081410 33 H 5.746392 7.658090 7.228184 11.255273 8.074453 34 H 2.474104 4.225375 3.211214 7.113464 3.810180 35 H 2.119766 4.262939 4.330783 9.802264 5.703119 36 H 3.490691 1.079139 2.203809 6.596906 2.931261 37 H 4.821514 2.743970 2.723856 4.582882 2.157279 38 H 6.860840 5.069334 4.645773 2.670527 3.401931 39 H 6.182210 5.870263 4.631731 2.672864 3.401049 40 H 3.778535 4.019627 2.684244 4.593211 2.146479 41 H 4.904320 7.156601 6.307583 9.811076 6.943513 42 H 7.639393 10.053119 9.636628 13.957828 10.632571 43 H 6.506233 8.763128 8.656879 13.628132 9.867358 44 H 3.400084 5.170469 5.022247 9.879293 6.135982 45 H 2.558894 3.943984 3.543073 8.124853 4.482534 46 H 2.770010 4.799532 4.202639 8.595156 5.103877 47 H 2.686102 4.466783 4.388919 9.434092 5.580480 48 H 3.436651 5.700042 5.408250 10.257257 6.537444 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406992 1.384574 0.000000 26 C 8.042208 9.084509 9.045282 7.945163 6.735458 27 C 8.719944 9.630811 9.394174 8.181371 7.095179 28 C 10.100133 11.012933 10.754780 9.521498 8.457555 29 C 10.849767 11.861616 11.730239 10.552602 9.408154 30 C 10.321286 11.431548 11.461753 10.378821 9.147422 31 C 8.966279 10.098761 10.187346 9.154926 7.893491 32 H 7.840361 8.276821 8.007472 7.256888 6.763225 33 H 9.082948 10.036317 10.088879 9.190163 8.144412 34 H 5.130300 6.017346 5.859944 4.746425 3.564677 35 H 6.797627 8.066605 8.396719 7.543976 6.170919 36 H 2.929300 4.245966 5.259989 5.268303 4.272720 37 H 1.084137 2.132384 3.384095 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400420 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285362 9.081963 8.713663 7.448275 6.462977 42 H 11.926883 12.928204 12.768838 11.570979 10.447661 43 H 11.040693 12.203107 12.317367 11.281473 10.017616 44 H 7.090753 8.244615 8.557832 7.787020 6.556631 45 H 5.413434 6.511716 6.812643 6.099626 4.913821 46 H 6.457832 7.445104 7.323665 6.167792 4.937661 47 H 6.776714 7.932021 8.084705 7.119844 5.808012 48 H 7.837828 8.941689 8.944265 7.835622 6.553108 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378805 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660976 5.655538 6.493285 7.263065 7.268233 33 H 3.139872 3.619063 4.026075 4.049343 3.616194 34 H 3.201536 3.615001 4.998082 5.879699 5.637723 35 H 2.758638 4.033983 4.985817 5.040570 4.088537 36 H 7.308528 8.324964 9.605879 10.026603 9.206683 37 H 8.337305 9.155013 10.520321 11.155525 10.503052 38 H 10.059593 10.651299 12.034973 12.853470 12.377017 39 H 8.172544 8.225631 9.514300 10.638468 10.605579 40 H 5.921327 6.165154 7.505912 8.506515 8.338097 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164414 1.083419 44 H 2.726120 3.969151 4.899078 4.952539 4.021221 45 H 3.460110 4.490119 5.708639 6.124917 5.416835 46 H 3.319206 3.651105 4.734083 5.440779 5.224099 47 H 4.011039 4.727884 5.640797 5.965558 5.414585 48 H 2.674016 3.196303 3.933209 4.245558 3.861647 31 32 33 34 35 31 C 0.000000 32 H 6.516390 0.000000 33 H 3.128576 4.158445 0.000000 34 H 4.437025 4.934859 4.911510 0.000000 35 H 2.822061 7.124886 4.814848 3.506070 0.000000 36 H 7.851675 8.718847 8.589402 5.264571 5.207349 37 H 9.126933 8.298098 9.263282 5.657351 6.806069 38 H 11.029204 9.025834 10.875327 7.038969 8.934053 39 H 9.456483 7.310706 9.459441 5.028721 8.083659 40 H 7.142023 6.411387 7.557682 2.781549 5.630638 41 H 3.363022 5.300994 4.159850 3.175947 4.518452 42 H 3.383933 8.049189 4.813686 6.931871 6.047472 43 H 2.131760 8.058591 4.140111 6.556103 4.556138 44 H 2.785540 5.155752 2.705621 3.635896 2.578561 45 H 4.092609 4.583713 3.796954 2.550770 3.021599 46 H 4.245170 7.382243 6.227252 2.679908 3.059485 47 H 4.435595 8.574528 6.848999 3.916085 2.519363 48 H 3.077755 7.890647 5.746823 3.777891 2.474228 36 37 38 39 40 36 H 0.000000 37 H 2.318200 0.000000 38 H 4.710392 2.458442 0.000000 39 H 6.280032 4.949500 4.293819 0.000000 40 H 4.740677 4.289742 4.949693 2.472887 0.000000 41 H 8.232531 8.831845 10.124659 7.389842 5.487354 42 H 11.088048 12.237944 13.925131 11.616258 9.525934 43 H 9.708401 11.138182 13.116493 11.561497 9.251074 44 H 6.066325 7.098762 9.049590 8.302123 6.116761 45 H 4.852518 5.510592 7.327842 6.672144 4.604498 46 H 5.807940 6.890385 8.470655 6.393387 4.055670 47 H 5.354488 6.961442 8.862507 7.537773 5.147888 48 H 6.693423 8.112299 9.930206 8.103177 5.716255 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948669 2.527136 0.000000 44 H 4.458665 5.951109 4.496250 0.000000 45 H 4.572981 7.182441 6.060081 1.771719 0.000000 46 H 3.492031 6.395903 6.057942 4.764046 4.401443 47 H 4.896170 6.880265 5.993625 4.925799 4.822365 48 H 3.557665 5.141865 4.557525 4.424711 4.739390 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308883 0.0724176 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5208447189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3248 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2414 594. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000115 -0.000000608 -0.000000583 2 9 0.000000099 -0.000000106 -0.000000066 3 9 0.000000704 0.000000839 0.000000396 4 8 0.000000214 0.000000185 0.000000170 5 7 -0.000000464 0.000000185 0.000000433 6 7 -0.000000346 0.000000231 0.000000330 7 7 -0.000000403 0.000000318 0.000000755 8 7 -0.000000020 -0.000000166 -0.000000247 9 7 -0.000000360 -0.000000187 0.000000119 10 6 -0.000000383 0.000000526 0.000000928 11 6 -0.000000393 0.000000263 0.000000563 12 6 -0.000000205 -0.000000052 -0.000000004 13 6 0.000000044 0.000000026 -0.000000021 14 6 0.000000248 -0.000000106 -0.000000308 15 6 0.000000461 -0.000000076 -0.000000392 16 6 -0.000000014 -0.000000369 -0.000000348 17 6 -0.000000169 -0.000000577 -0.000000510 18 6 -0.000000140 -0.000000450 -0.000000319 19 6 -0.000000448 -0.000000112 -0.000000082 20 6 -0.000000172 -0.000000344 -0.000000241 21 6 -0.000000368 -0.000000514 -0.000000275 22 6 -0.000000345 -0.000000497 -0.000000232 23 6 -0.000000260 -0.000000272 -0.000000037 24 6 -0.000000125 -0.000000094 0.000000067 25 6 -0.000000027 -0.000000146 -0.000000092 26 6 0.000000191 0.000000255 0.000000059 27 6 0.000000432 0.000000463 0.000000200 28 6 0.000000556 0.000000616 0.000000260 29 6 0.000000550 0.000000530 0.000000170 30 6 0.000000365 0.000000296 0.000000057 31 6 0.000000214 0.000000127 0.000000012 32 1 -0.000000564 0.000000474 0.000000893 33 1 -0.000000278 0.000000281 0.000000512 34 1 0.000000166 0.000000101 0.000000077 35 1 0.000000143 -0.000000178 -0.000000329 36 1 -0.000000298 -0.000000767 -0.000000604 37 1 -0.000000516 -0.000000664 -0.000000379 38 1 -0.000000587 -0.000000583 -0.000000243 39 1 0.000000000 0.000000081 0.000000079 40 1 0.000000105 -0.000000012 -0.000000080 41 1 0.000000440 0.000000553 0.000000260 42 1 0.000000637 0.000000647 0.000000245 43 1 0.000000332 0.000000216 0.000000002 44 1 -0.000000318 -0.000000106 0.000000054 45 1 -0.000000325 -0.000000180 0.000000043 46 1 0.000000555 0.000000091 -0.000000341 47 1 0.000000564 -0.000000201 -0.000000585 48 1 0.000000620 0.000000065 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000928 RMS 0.000000368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000063 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= 4.55D-13 DEPred=-1.13D-11 R=-4.04D-02 Trust test=-4.04D-02 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00280 0.00316 0.00386 0.00644 0.00793 Eigenvalues --- 0.01024 0.01206 0.01462 0.01644 0.01694 Eigenvalues --- 0.01828 0.01954 0.02018 0.02122 0.02127 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02235 Eigenvalues --- 0.02240 0.02249 0.02258 0.02264 0.02278 Eigenvalues --- 0.02295 0.02304 0.02312 0.02328 0.02508 Eigenvalues --- 0.02596 0.02834 0.03307 0.03593 0.04357 Eigenvalues --- 0.04828 0.05132 0.05404 0.05488 0.05607 Eigenvalues --- 0.05745 0.06036 0.06144 0.06538 0.07086 Eigenvalues --- 0.07364 0.08259 0.09141 0.09573 0.12797 Eigenvalues --- 0.15637 0.15852 0.15921 0.15994 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16028 Eigenvalues --- 0.16035 0.16098 0.16911 0.17334 0.17690 Eigenvalues --- 0.19345 0.19933 0.21528 0.22041 0.22314 Eigenvalues --- 0.22661 0.23047 0.23400 0.23632 0.23902 Eigenvalues --- 0.24151 0.24670 0.24980 0.25001 0.25104 Eigenvalues --- 0.25335 0.25681 0.25897 0.26188 0.26996 Eigenvalues --- 0.28595 0.29015 0.29572 0.30633 0.31107 Eigenvalues --- 0.32914 0.34378 0.34479 0.34602 0.34726 Eigenvalues --- 0.34769 0.35028 0.35107 0.35373 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35633 0.35669 Eigenvalues --- 0.35881 0.35986 0.36104 0.36698 0.38125 Eigenvalues --- 0.39782 0.40361 0.40819 0.42707 0.42853 Eigenvalues --- 0.43421 0.44420 0.45898 0.46107 0.47017 Eigenvalues --- 0.47225 0.47302 0.47761 0.48052 0.48329 Eigenvalues --- 0.48451 0.49090 0.50445 0.52295 0.52531 Eigenvalues --- 0.53207 0.53982 0.55696 0.59828 0.63449 Eigenvalues --- 0.66635 1.20322 1.31350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-6.19140124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.80396004D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 -0.00000 0.00000 -0.00000 -0.00000 3.28204 R2 3.24922 0.00000 0.00000 0.00000 0.00000 3.24922 R3 2.56705 0.00000 0.00000 0.00000 0.00000 2.56705 R4 2.53857 -0.00000 0.00000 -0.00000 -0.00000 2.53857 R5 2.65395 0.00000 0.00000 -0.00000 -0.00000 2.65395 R6 1.84276 0.00000 0.00000 0.00000 0.00000 1.84276 R7 2.55498 0.00000 0.00000 -0.00000 -0.00000 2.55498 R8 2.54274 -0.00000 0.00000 0.00000 0.00000 2.54274 R9 2.73332 0.00000 0.00000 0.00000 0.00000 2.73332 R10 2.48920 0.00000 0.00000 0.00000 0.00000 2.48920 R11 2.56706 -0.00000 0.00000 -0.00000 -0.00000 2.56706 R12 2.48861 0.00000 0.00000 0.00000 0.00000 2.48861 R13 2.45569 -0.00000 0.00000 0.00000 0.00000 2.45569 R14 2.61050 -0.00000 0.00000 -0.00000 -0.00000 2.61050 R15 2.18624 0.00000 0.00000 0.00000 0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 0.00000 0.00000 2.04182 R18 2.93306 0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 0.00000 0.00000 0.00000 0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 0.00000 0.00000 0.00000 0.00000 2.95486 R22 2.88266 -0.00000 0.00000 -0.00000 -0.00000 2.88266 R23 2.90083 0.00000 0.00000 -0.00000 -0.00000 2.90083 R24 2.84719 -0.00000 0.00000 -0.00000 -0.00000 2.84719 R25 2.06390 0.00000 0.00000 0.00000 0.00000 2.06390 R26 2.06174 -0.00000 0.00000 -0.00000 -0.00000 2.06174 R27 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R28 2.06220 0.00000 0.00000 -0.00000 -0.00000 2.06220 R29 2.57676 -0.00000 0.00000 -0.00000 -0.00000 2.57676 R30 2.03928 -0.00000 0.00000 0.00000 0.00000 2.03928 R31 2.78499 -0.00000 0.00000 -0.00000 -0.00000 2.78499 R32 2.71118 -0.00000 0.00000 -0.00000 -0.00000 2.71118 R33 2.64284 -0.00000 0.00000 -0.00000 -0.00000 2.64284 R34 2.64121 -0.00000 0.00000 -0.00000 -0.00000 2.64121 R35 2.61455 -0.00000 0.00000 0.00000 0.00000 2.61455 R36 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R37 2.64136 -0.00000 0.00000 -0.00000 -0.00000 2.64136 R38 2.04798 -0.00000 0.00000 -0.00000 -0.00000 2.04798 R39 2.63974 -0.00000 0.00000 -0.00000 -0.00000 2.63974 R40 2.61647 -0.00000 0.00000 0.00000 0.00000 2.61647 R41 2.04808 -0.00000 0.00000 -0.00000 -0.00000 2.04808 R42 2.04627 0.00000 0.00000 0.00000 0.00000 2.04627 R43 2.63112 0.00000 0.00000 -0.00000 -0.00000 2.63112 R44 2.63154 -0.00000 0.00000 -0.00000 -0.00000 2.63154 R45 2.61534 0.00000 0.00000 0.00000 0.00000 2.61534 R46 2.04340 -0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R48 2.62492 0.00000 0.00000 0.00000 0.00000 2.62492 R49 2.04679 -0.00000 0.00000 0.00000 0.00000 2.04679 R50 2.61156 0.00000 0.00000 0.00000 0.00000 2.61156 R51 2.04736 0.00000 0.00000 -0.00000 -0.00000 2.04736 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A3 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A4 2.10699 0.00000 0.00000 0.00000 0.00000 2.10700 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78969 0.00000 0.00000 0.00000 0.00000 1.78969 A7 1.78750 0.00000 0.00000 0.00000 0.00000 1.78750 A8 1.96173 0.00000 0.00000 -0.00000 -0.00000 1.96173 A9 2.00845 -0.00000 0.00000 -0.00000 -0.00000 2.00845 A10 2.12399 0.00000 0.00000 0.00000 0.00000 2.12399 A11 2.15072 0.00000 0.00000 0.00000 0.00000 2.15072 A12 1.92950 0.00000 0.00000 0.00000 0.00000 1.92950 A13 2.14561 -0.00000 0.00000 -0.00000 -0.00000 2.14561 A14 2.20805 -0.00000 0.00000 0.00000 0.00000 2.20805 A15 1.96770 0.00000 0.00000 0.00000 0.00000 1.96770 A16 1.90274 -0.00000 0.00000 -0.00000 -0.00000 1.90274 A17 1.85277 -0.00000 0.00000 -0.00000 -0.00000 1.85277 A18 1.92414 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A19 1.91619 -0.00000 0.00000 -0.00000 -0.00000 1.91619 A20 1.89795 0.00000 0.00000 0.00000 0.00000 1.89795 A21 1.91854 0.00000 0.00000 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D120 0.00144 0.00000 0.00000 -0.00000 -0.00000 0.00144 D121 3.13850 -0.00000 0.00000 -0.00000 -0.00000 3.13850 D122 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D123 -0.00393 -0.00000 0.00000 -0.00000 -0.00000 -0.00393 D124 3.14105 -0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.810275D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972941 7.928220 6.664840 2 9 0 -2.016159 10.804510 2.820272 3 9 0 2.344730 9.414230 -0.075984 4 8 0 1.087827 8.427467 4.442850 5 7 0 1.127866 11.183920 5.098870 6 7 0 2.113237 10.903750 5.981226 7 7 0 2.743700 12.571492 4.596205 8 7 0 -0.486052 7.382798 6.488524 9 7 0 3.760033 4.253303 12.002151 10 6 0 3.054926 11.759032 5.639459 11 6 0 1.526704 12.177250 4.283543 12 6 0 -0.105709 10.428691 5.104394 13 6 0 -0.056822 9.192874 4.166628 14 6 0 -1.345883 8.330522 4.365781 15 6 0 -1.351014 7.105468 3.440796 16 6 0 -1.469449 7.876121 5.796970 17 6 0 -2.189792 7.236977 8.030577 18 6 0 -0.870080 7.019980 7.764926 19 6 0 2.981396 4.724896 11.288178 20 6 0 0.124260 6.439271 8.684713 21 6 0 -0.111583 6.383537 10.062088 22 6 0 0.818879 5.820927 10.917631 23 6 0 2.013439 5.307983 10.404198 24 6 0 2.263996 5.367322 9.031244 25 6 0 1.324888 5.929113 8.183004 26 6 0 0.055934 9.654893 2.717217 27 6 0 1.166444 9.314376 1.949497 28 6 0 1.262912 9.758378 0.642228 29 6 0 0.289379 10.541631 0.048760 30 6 0 -0.823599 10.889369 0.803619 31 6 0 -0.916902 10.443656 2.108419 32 1 0 3.998567 11.804301 6.164316 33 1 0 0.904296 12.576086 3.495514 34 1 0 0.953510 8.014718 5.316068 35 1 0 -2.208344 8.957929 4.130497 36 1 0 -2.739655 7.013084 8.931722 37 1 0 -1.023501 6.799298 10.475488 38 1 0 0.630540 5.783526 11.984230 39 1 0 3.191722 4.971163 8.635007 40 1 0 1.514460 5.971056 7.117714 41 1 0 1.950170 8.707152 2.381129 42 1 0 0.405455 10.868375 -0.977353 43 1 0 -1.620080 11.499980 0.395491 44 1 0 -0.926495 11.086838 4.818663 45 1 0 -0.258427 10.105047 6.133486 46 1 0 -0.459436 6.501159 3.614696 47 1 0 -2.233424 6.489521 3.626987 48 1 0 -1.363281 7.411819 2.393483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895832 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655784 4.232945 4.793054 0.000000 5 N 5.465205 3.901391 5.602827 2.833725 0.000000 6 N 5.932142 5.201287 6.241958 3.090314 1.352036 7 N 7.649785 5.378886 5.653037 4.465241 2.188366 8 N 2.552095 5.244560 7.431878 2.784459 4.357109 9 N 9.344775 12.672394 13.210586 9.039211 10.130006 10 C 7.215379 5.880037 6.218421 4.049774 2.082438 11 C 6.631111 4.071542 5.225794 3.778739 1.345561 12 C 4.111978 3.001378 5.819802 2.422203 1.446413 13 C 4.042791 2.872115 4.880184 1.404410 2.497364 14 C 2.845142 2.993073 5.875740 2.436859 3.846913 15 C 3.701625 3.809249 5.599700 2.949533 5.052507 16 C 1.736779 4.211304 7.169751 2.945723 4.263206 17 C 1.719411 6.317018 9.540369 5.003183 5.931283 18 C 2.541085 6.331332 8.806095 4.104949 5.332733 19 C 8.190889 11.560393 12.310133 8.009566 9.135759 20 C 3.986164 7.617635 9.514761 4.782759 6.031350 21 C 4.702628 8.695764 10.862738 6.098530 7.015230 22 C 6.074934 9.921732 11.666174 6.984925 7.919289 23 C 6.761096 10.196342 11.260783 6.791584 7.966014 24 C 6.291548 9.298329 9.966223 5.639257 7.112466 25 C 4.977207 7.980663 9.022028 4.504078 6.096203 26 C 5.266802 2.371879 3.619181 2.355672 3.026422 27 C 6.425760 3.620458 2.345400 2.647565 3.662681 28 C 7.587079 4.073153 1.343352 4.030720 4.681032 29 C 7.825929 3.614678 2.347564 4.941178 5.159381 30 C 6.909558 2.344417 3.603893 4.791505 4.726961 31 C 5.596042 1.358424 4.058272 3.678795 3.697549 32 H 7.992274 6.954074 6.883964 4.779002 3.124255 33 H 6.832295 3.481881 4.982748 4.259363 2.135149 34 H 4.152551 4.778165 5.741807 0.975147 3.181417 35 H 2.840388 2.272330 6.215559 3.353163 4.125904 36 H 2.455739 7.228290 10.618627 6.066306 6.858888 37 H 4.426717 8.696518 11.380528 6.595556 7.263699 38 H 6.773529 10.779305 12.710988 8.004495 8.764689 39 H 7.115392 9.744798 9.815274 5.826370 7.440572 40 H 4.916539 7.368551 8.018359 3.656619 5.603493 41 H 6.572209 4.508161 2.587091 2.252232 3.767847 42 H 8.857831 4.504470 2.586076 5.983499 6.127147 43 H 7.341147 2.553453 4.504704 5.757970 5.456453 44 H 4.192038 2.293609 6.120139 3.357229 2.075654 45 H 3.519871 3.815266 6.768395 2.735859 2.038678 46 H 4.202093 4.644709 5.474528 2.605864 5.162417 47 H 3.441698 4.395125 6.574604 3.930901 5.958364 48 H 4.593708 3.481199 4.884390 3.352518 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257682 0.000000 8 N 4.405764 6.398025 0.000000 9 N 9.120960 11.183614 7.630402 0.000000 10 C 1.317228 1.358431 5.693054 9.864936 0.000000 11 C 2.201806 1.316914 5.648000 11.285105 2.085397 12 C 2.432743 3.601248 3.367186 10.032867 3.470694 13 C 3.305907 4.409368 2.975200 10.018141 4.293877 14 C 4.603985 5.896068 2.478614 10.050285 5.722242 15 C 5.734263 6.926693 3.180208 10.370845 6.775108 16 C 4.694265 6.421758 1.299494 8.886875 5.964208 17 C 6.013412 8.036872 2.302590 7.750879 7.326220 18 C 5.212047 7.342989 1.381418 6.859046 6.510138 19 C 8.191196 10.315429 6.490324 1.156906 9.021779 20 C 5.585378 7.821860 2.466975 5.385415 6.794279 21 C 6.483486 8.736092 3.729491 4.826090 7.647377 22 C 7.202676 9.446454 4.874348 3.504855 8.253489 23 C 7.133390 9.328699 5.087712 2.591600 8.087241 24 C 6.322767 8.473474 4.253273 3.507912 7.278993 25 C 5.496939 7.681104 2.874711 4.829508 6.591707 26 C 4.055353 4.388762 4.436094 11.362548 4.686241 27 C 4.435917 4.483481 5.202356 11.549762 4.812331 28 C 5.526285 5.073487 6.548392 12.868150 5.673292 29 C 6.217052 5.551872 7.214575 13.945323 6.355016 30 C 5.952548 5.471642 6.687910 13.800513 6.259762 31 C 4.938832 4.910883 5.360953 12.572992 5.474841 32 H 2.097376 2.149941 6.306077 9.547501 1.080732 33 H 3.230636 2.143583 6.153164 12.238742 3.144724 34 H 3.183380 4.948451 1.961203 8.168753 4.305858 35 H 5.087974 6.147964 3.317774 10.941570 6.150216 36 H 6.884277 8.930834 3.344343 7.699991 8.181698 37 H 6.847193 9.059581 4.065121 5.629829 8.038638 38 H 8.028147 10.253041 5.831571 3.483623 9.046570 39 H 6.587964 8.618448 4.893811 3.489406 7.420726 40 H 5.097216 7.171806 2.528031 5.643668 6.169192 41 H 4.220465 4.524309 4.955783 10.755297 4.599040 42 H 7.165165 6.279533 8.287542 14.949243 7.182978 43 H 6.744893 6.151155 7.440583 14.702873 7.030078 44 H 3.259608 3.965352 4.086850 10.966459 4.120348 45 H 2.507170 4.178439 2.754724 9.210437 3.736046 46 H 5.621559 6.933425 3.006141 9.654334 6.640454 47 H 6.627316 7.918429 3.469820 10.538764 7.732040 48 H 6.095216 6.952805 4.188047 11.338036 6.996797 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380492 1.552108 0.000000 14 C 4.801650 2.546742 1.563647 0.000000 15 C 5.891898 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975745 2.527324 1.506669 2.481832 17 C 7.229032 4.805516 4.827546 3.916472 4.667648 18 C 6.667986 4.391128 4.281426 3.673975 4.351633 19 C 10.330471 8.961177 8.939244 8.924431 9.274605 20 C 7.366244 5.365355 5.294168 4.938757 5.488071 21 C 8.345219 6.398596 6.530836 6.145092 6.774871 22 C 9.214933 7.475298 7.596902 7.342411 7.890599 23 C 9.213369 7.668140 7.634503 7.542100 7.939740 24 C 8.334230 6.830309 6.609504 6.601388 6.880593 25 C 7.367886 5.636546 5.356541 5.241276 5.570709 26 C 3.313431 2.514658 1.525440 2.537088 3.000440 27 C 3.711281 3.579588 2.535116 3.621904 3.666176 28 C 4.379464 4.715227 3.805638 4.765441 4.658596 29 C 4.705275 5.072306 4.346934 5.118570 5.099413 30 C 4.392315 4.384548 3.843940 4.416954 4.642282 31 C 3.702394 3.103889 2.557424 3.121706 3.620385 32 H 3.128339 4.456548 5.220775 6.623067 7.623294 33 H 1.080487 2.867039 3.580540 4.883184 5.917524 34 H 4.326815 2.644620 1.931329 2.507984 3.107123 35 H 4.933359 2.744574 2.164613 1.092171 2.154603 36 H 8.153281 5.766496 5.886867 4.952380 5.664551 37 H 8.588720 6.547022 6.816553 6.306909 7.048965 38 H 10.049050 8.333773 8.556344 8.272496 8.869293 39 H 8.581096 7.288545 6.952862 7.078237 7.222987 40 H 6.822721 5.152564 4.643054 4.617551 4.797662 41 H 3.979960 3.821846 2.729825 3.865832 3.819175 42 H 5.536008 6.119007 5.429690 6.169032 6.063389 43 H 5.047563 5.061101 4.689135 5.087618 5.353319 44 H 2.737432 1.090178 2.183709 2.824583 4.234389 45 H 3.301970 1.089541 2.177438 2.730619 4.176338 46 H 6.050630 4.215428 2.777059 2.167137 1.091028 47 H 6.849810 4.714548 3.512396 2.173207 1.092111 48 H 5.885038 4.246415 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718351 3.028919 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453797 2.418188 25 C 4.158403 3.753228 2.486497 3.719713 1.397670 26 C 3.869845 6.254710 5.768851 10.311381 6.779078 27 C 4.880529 7.249789 6.575021 10.562591 7.396993 28 C 6.130257 8.536177 7.923465 11.900646 8.774654 29 C 6.575739 8.987571 8.560700 12.938542 9.562233 30 C 5.867738 8.211905 7.964555 12.743810 9.100190 31 C 4.528019 6.853831 6.612097 11.496475 7.769605 32 H 6.742755 7.914491 7.011091 8.798101 7.081398 33 H 5.746394 7.658085 7.228181 11.255272 8.074450 34 H 2.474107 4.225375 3.211214 7.113463 3.810179 35 H 2.119766 4.262938 4.330782 9.802264 5.703119 36 H 3.490692 1.079139 2.203808 6.596902 2.931260 37 H 4.821509 2.743973 2.723855 4.582882 2.157278 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182212 5.870259 4.631731 2.672863 3.401049 40 H 3.778538 4.019622 2.684243 4.593211 2.146479 41 H 4.904322 7.156602 6.307585 9.811081 6.943515 42 H 7.639391 10.053117 9.636627 13.957831 10.632570 43 H 6.506230 8.763122 8.656875 13.628132 9.867355 44 H 3.400087 5.170468 5.022249 9.879299 6.135985 45 H 2.558892 3.943976 3.543071 8.124859 4.482535 46 H 2.770012 4.799538 4.202643 8.595159 5.103881 47 H 2.686102 4.466788 4.388921 9.434092 5.580483 48 H 3.436651 5.700045 5.408251 10.257259 6.537446 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042199 9.084502 9.045282 7.945171 6.735467 27 C 8.719937 9.630806 9.394177 8.181382 7.095190 28 C 10.100126 11.012928 10.754783 9.521509 8.457565 29 C 10.849758 11.861609 11.730241 10.552612 9.408163 30 C 10.321276 11.431539 11.461753 10.378828 9.147429 31 C 8.966268 10.098752 10.187345 9.154933 7.893498 32 H 7.840321 8.276785 8.007464 7.256908 6.763245 33 H 9.082928 10.036299 10.088877 9.190179 8.144428 34 H 5.130291 6.017338 5.859944 4.746433 3.564687 35 H 6.797623 8.066601 8.396719 7.543979 6.170922 36 H 2.929303 4.245967 5.259986 5.268298 4.272714 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285357 9.081959 8.713667 7.448287 6.462989 42 H 11.926875 12.928198 12.768840 11.570989 10.447670 43 H 11.040682 12.203098 12.317366 11.281480 10.017623 44 H 7.090743 8.244608 8.557837 7.787037 6.556649 45 H 5.413420 6.511706 6.812648 6.099645 4.913841 46 H 6.457840 7.445110 7.323668 6.167792 4.937660 47 H 6.776722 7.932028 8.084706 7.119839 5.808006 48 H 7.837832 8.941692 8.944267 7.835623 6.553108 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660989 5.655559 6.493309 7.263088 7.268250 33 H 3.139878 3.619067 4.026080 4.049351 3.616205 34 H 3.201537 3.615003 4.998085 5.879701 5.637724 35 H 2.758636 4.033982 4.985815 5.040566 4.088533 36 H 7.308526 8.324964 9.605878 10.026600 9.206678 37 H 8.337288 9.154999 10.520306 11.155509 10.503033 38 H 10.059582 10.651289 12.034963 12.853458 12.377004 39 H 8.172560 8.225648 9.514318 10.638484 10.605593 40 H 5.921345 6.165174 7.505931 8.506532 8.338113 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726116 3.969147 4.899073 4.952533 4.021214 45 H 3.460109 4.490121 5.708639 6.124915 5.416832 46 H 3.319204 3.651105 4.734081 5.440776 5.224094 47 H 4.011038 4.727884 5.640796 5.965555 5.414581 48 H 2.674015 3.196304 3.933208 4.245555 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516402 0.000000 33 H 3.128587 4.158446 0.000000 34 H 4.437025 4.934859 4.911508 0.000000 35 H 2.822057 7.124886 4.814851 3.506072 0.000000 36 H 7.851670 8.718826 8.589397 5.264570 5.207349 37 H 9.126914 8.298038 9.263246 5.657335 6.806060 38 H 11.029190 9.025782 10.875299 7.038957 8.934048 39 H 9.456497 7.310751 9.459469 5.028736 8.083664 40 H 7.142039 6.411435 7.557715 2.781573 5.630644 41 H 3.363022 5.301016 4.159850 3.175950 4.518452 42 H 3.383933 8.049214 4.813695 6.931873 6.047469 43 H 2.131760 8.058607 4.140123 6.556103 4.556133 44 H 2.785534 5.155751 2.705620 3.635897 2.578559 45 H 4.092604 4.583712 3.796954 2.550772 3.021592 46 H 4.245166 7.382254 6.227256 2.679915 3.059485 47 H 4.435591 8.574535 6.849004 3.916091 2.519363 48 H 3.077751 7.890659 5.746828 3.777897 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318211 0.000000 38 H 4.710396 2.458444 0.000000 39 H 6.280025 4.949500 4.293819 0.000000 40 H 4.740670 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831833 10.124651 7.389862 5.487376 42 H 11.088045 12.237928 13.925120 11.616275 9.525950 43 H 9.708395 11.138163 13.116479 11.561510 9.251088 44 H 6.066323 7.098738 9.049576 8.302149 6.116791 45 H 4.852510 5.510563 7.327824 6.672173 4.604532 46 H 5.807946 6.890393 8.470663 6.393384 4.055663 47 H 5.354494 6.961454 8.862518 7.537764 5.147875 48 H 6.693427 8.112301 9.930210 8.103177 5.716253 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951102 4.496243 0.000000 45 H 4.572985 7.182439 6.060076 1.771719 0.000000 46 H 3.492033 6.395899 6.057937 4.764046 4.401445 47 H 4.896173 6.880261 5.993619 4.925798 4.822362 48 H 3.557668 5.141862 4.557519 4.424708 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724175 0.0653931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.5205970919 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ 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-40267.chk" B after Tr= 0.000014 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1285 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3253 2626. Error on total polarization charges = 0.00531 SCF Done: E(RCAM-B3LYP) = -1794.76649577 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 -0.000000235 -0.000000627 -0.000000552 2 9 0.000000031 -0.000000022 -0.000000274 3 9 0.000000785 0.000000810 0.000000342 4 8 0.000000209 0.000000241 -0.000000019 5 7 -0.000000202 0.000000309 0.000000195 6 7 -0.000000470 0.000000249 0.000000942 7 7 -0.000000485 0.000000524 0.000000679 8 7 -0.000000084 -0.000000198 -0.000000220 9 7 -0.000000419 -0.000000109 0.000000045 10 6 -0.000000552 0.000000125 0.000000485 11 6 -0.000000439 0.000000245 0.000000569 12 6 -0.000000247 -0.000000106 0.000000159 13 6 0.000000014 0.000000107 0.000000116 14 6 0.000000168 -0.000000181 -0.000000259 15 6 0.000000441 -0.000000001 -0.000000413 16 6 0.000000259 -0.000000185 -0.000000256 17 6 -0.000000155 -0.000000642 -0.000000571 18 6 -0.000000079 -0.000000399 -0.000000293 19 6 -0.000000085 -0.000000370 0.000000260 20 6 -0.000000240 -0.000000330 -0.000000294 21 6 -0.000000431 -0.000000547 -0.000000321 22 6 -0.000000714 -0.000000400 -0.000000114 23 6 -0.000000306 -0.000000229 -0.000000104 24 6 -0.000000053 0.000000003 -0.000000287 25 6 -0.000000007 -0.000000083 -0.000000136 26 6 0.000000390 0.000000166 0.000000086 27 6 0.000000441 0.000000438 0.000000215 28 6 0.000000464 0.000000640 0.000000353 29 6 0.000000521 0.000000522 0.000000156 30 6 0.000000354 0.000000308 0.000000096 31 6 0.000000226 0.000000228 -0.000000044 32 1 -0.000000565 0.000000430 0.000000862 33 1 -0.000000238 0.000000298 0.000000538 34 1 0.000000014 0.000000124 -0.000000031 35 1 0.000000157 -0.000000260 -0.000000299 36 1 -0.000000340 -0.000000797 -0.000000637 37 1 -0.000000502 -0.000000773 -0.000000341 38 1 -0.000000623 -0.000000649 -0.000000171 39 1 0.000000113 0.000000116 0.000000074 40 1 0.000000160 0.000000024 -0.000000018 41 1 0.000000444 0.000000525 0.000000277 42 1 0.000000636 0.000000654 0.000000252 43 1 0.000000340 0.000000230 0.000000007 44 1 -0.000000207 -0.000000163 0.000000163 45 1 -0.000000333 -0.000000124 0.000000070 46 1 0.000000624 0.000000044 -0.000000305 47 1 0.000000605 -0.000000182 -0.000000595 48 1 0.000000615 0.000000017 -0.000000385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000942 RMS 0.000000379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000694 RMS 0.000000116 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= -1.59D-11 DEPred=-9.81D-12 R= 1.62D+00 Trust test= 1.62D+00 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00280 0.00316 0.00386 0.00644 0.00793 Eigenvalues --- 0.01024 0.01206 0.01462 0.01644 0.01694 Eigenvalues --- 0.01828 0.01954 0.02018 0.02122 0.02127 Eigenvalues --- 0.02177 0.02186 0.02216 0.02227 0.02235 Eigenvalues --- 0.02240 0.02249 0.02258 0.02264 0.02278 Eigenvalues --- 0.02295 0.02304 0.02312 0.02328 0.02508 Eigenvalues --- 0.02596 0.02834 0.03307 0.03593 0.04357 Eigenvalues --- 0.04828 0.05132 0.05404 0.05488 0.05607 Eigenvalues --- 0.05745 0.06036 0.06144 0.06538 0.07086 Eigenvalues --- 0.07364 0.08259 0.09141 0.09573 0.12797 Eigenvalues --- 0.15637 0.15852 0.15921 0.15994 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16028 Eigenvalues --- 0.16035 0.16098 0.16911 0.17334 0.17690 Eigenvalues --- 0.19345 0.19933 0.21528 0.22041 0.22314 Eigenvalues --- 0.22661 0.23047 0.23400 0.23632 0.23902 Eigenvalues --- 0.24151 0.24670 0.24980 0.25001 0.25104 Eigenvalues --- 0.25335 0.25681 0.25897 0.26188 0.26996 Eigenvalues --- 0.28595 0.29015 0.29572 0.30633 0.31107 Eigenvalues --- 0.32914 0.34378 0.34479 0.34602 0.34726 Eigenvalues --- 0.34769 0.35028 0.35107 0.35373 0.35483 Eigenvalues --- 0.35533 0.35569 0.35594 0.35633 0.35669 Eigenvalues --- 0.35881 0.35986 0.36104 0.36698 0.38125 Eigenvalues --- 0.39782 0.40361 0.40819 0.42707 0.42853 Eigenvalues --- 0.43421 0.44420 0.45898 0.46107 0.47017 Eigenvalues --- 0.47225 0.47302 0.47761 0.48052 0.48329 Eigenvalues --- 0.48451 0.49090 0.50445 0.52295 0.52531 Eigenvalues --- 0.53207 0.53982 0.55696 0.59828 0.63449 Eigenvalues --- 0.66635 1.20322 1.31350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.71793835D-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= 2.80395997D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28204 0.00000 0.00000 0.00000 0.00000 3.28204 R2 3.24922 -0.00000 0.00000 -0.00000 -0.00000 3.24922 R3 2.56705 -0.00000 0.00000 -0.00000 -0.00000 2.56705 R4 2.53857 0.00000 0.00000 0.00000 0.00000 2.53857 R5 2.65395 -0.00000 0.00000 0.00000 0.00000 2.65395 R6 1.84276 -0.00000 0.00000 -0.00000 -0.00000 1.84276 R7 2.55498 0.00000 0.00000 0.00000 0.00000 2.55498 R8 2.54274 -0.00000 0.00000 -0.00000 -0.00000 2.54274 R9 2.73332 -0.00000 0.00000 -0.00000 -0.00000 2.73332 R10 2.48920 -0.00000 0.00000 -0.00000 -0.00000 2.48920 R11 2.56706 0.00000 0.00000 0.00000 0.00000 2.56706 R12 2.48861 -0.00000 0.00000 -0.00000 -0.00000 2.48861 R13 2.45569 -0.00000 0.00000 -0.00000 -0.00000 2.45569 R14 2.61050 -0.00000 0.00000 0.00000 0.00000 2.61050 R15 2.18624 -0.00000 0.00000 -0.00000 -0.00000 2.18624 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04229 R17 2.04182 -0.00000 0.00000 -0.00000 -0.00000 2.04182 R18 2.93306 -0.00000 0.00000 0.00000 0.00000 2.93306 R19 2.06014 -0.00000 0.00000 -0.00000 -0.00000 2.06014 R20 2.05893 -0.00000 0.00000 -0.00000 -0.00000 2.05893 R21 2.95486 -0.00000 0.00000 -0.00000 -0.00000 2.95486 R22 2.88266 0.00000 0.00000 0.00000 0.00000 2.88266 R23 2.90083 0.00000 0.00000 0.00000 0.00000 2.90083 R24 2.84719 0.00000 0.00000 0.00000 0.00000 2.84719 R25 2.06390 -0.00000 0.00000 -0.00000 -0.00000 2.06390 R26 2.06174 0.00000 0.00000 0.00000 0.00000 2.06174 R27 2.06379 -0.00000 0.00000 -0.00000 -0.00000 2.06379 R28 2.06220 0.00000 0.00000 0.00000 0.00000 2.06220 R29 2.57676 0.00000 0.00000 0.00000 0.00000 2.57676 R30 2.03928 0.00000 0.00000 -0.00000 -0.00000 2.03928 R31 2.78499 -0.00000 0.00000 0.00000 0.00000 2.78499 R32 2.71118 0.00000 0.00000 0.00000 0.00000 2.71118 R33 2.64284 0.00000 0.00000 0.00000 0.00000 2.64284 R34 2.64121 0.00000 0.00000 0.00000 0.00000 2.64121 R35 2.61455 -0.00000 0.00000 -0.00000 -0.00000 2.61455 R36 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R37 2.64136 0.00000 0.00000 0.00000 0.00000 2.64136 R38 2.04798 0.00000 0.00000 0.00000 0.00000 2.04798 R39 2.63974 0.00000 0.00000 0.00000 0.00000 2.63974 R40 2.61647 -0.00000 0.00000 -0.00000 -0.00000 2.61647 R41 2.04808 0.00000 0.00000 0.00000 0.00000 2.04808 R42 2.04627 -0.00000 0.00000 -0.00000 -0.00000 2.04627 R43 2.63112 0.00000 0.00000 0.00000 0.00000 2.63112 R44 2.63154 0.00000 0.00000 0.00000 0.00000 2.63154 R45 2.61534 -0.00000 0.00000 -0.00000 -0.00000 2.61534 R46 2.04340 0.00000 0.00000 -0.00000 -0.00000 2.04340 R47 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R48 2.62492 -0.00000 0.00000 -0.00000 -0.00000 2.62492 R49 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04679 R50 2.61156 -0.00000 0.00000 -0.00000 -0.00000 2.61156 R51 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.86977 -0.00000 0.00000 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-1.75304 D66 1.35889 0.00000 0.00000 0.00001 0.00001 1.35890 D67 0.31798 0.00000 0.00000 0.00002 0.00002 0.31801 D68 -2.85325 0.00000 0.00000 0.00001 0.00001 -2.85324 D69 -0.01217 -0.00000 0.00000 -0.00000 -0.00000 -0.01217 D70 -3.13874 -0.00000 0.00000 -0.00000 -0.00000 -3.13874 D71 3.10508 -0.00000 0.00000 0.00000 0.00000 3.10508 D72 -0.02148 0.00000 0.00000 0.00000 0.00000 -0.02148 D73 2.84624 0.00000 0.00000 0.00005 0.00005 2.84629 D74 -0.29868 0.00000 0.00000 0.00005 0.00005 -0.29863 D75 -0.31113 0.00000 0.00000 0.00005 0.00005 -0.31108 D76 2.82714 0.00000 0.00000 0.00005 0.00005 2.82719 D77 3.12659 0.00000 0.00000 0.00000 0.00000 3.12660 D78 -0.03414 0.00000 0.00000 0.00000 0.00000 -0.03414 D79 -0.01171 -0.00000 0.00000 0.00000 0.00000 -0.01171 D80 3.11074 0.00000 0.00000 0.00000 0.00000 3.11075 D81 -3.12970 -0.00000 0.00000 -0.00000 -0.00000 -3.12970 D82 0.00539 0.00000 0.00000 -0.00000 -0.00000 0.00539 D83 0.00864 -0.00000 0.00000 -0.00000 -0.00000 0.00864 D84 -3.13946 0.00000 0.00000 -0.00000 -0.00000 -3.13946 D85 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D86 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D87 -3.11616 0.00000 0.00000 -0.00000 -0.00000 -3.11616 D88 0.01612 -0.00000 0.00000 -0.00000 -0.00000 0.01612 D89 3.14058 -0.00000 0.00000 -0.00000 -0.00000 3.14058 D90 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 D91 0.00825 -0.00000 0.00000 -0.00000 -0.00000 0.00825 D92 -3.13042 -0.00000 0.00000 -0.00000 -0.00000 -3.13042 D93 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D94 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00051 D95 -0.00493 -0.00000 0.00000 0.00000 0.00000 -0.00493 D96 3.13918 -0.00000 0.00000 0.00000 0.00000 3.13918 D97 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D98 -3.13546 -0.00000 0.00000 0.00000 0.00000 -3.13546 D99 3.13864 0.00000 0.00000 0.00000 0.00000 3.13864 D100 0.00360 -0.00000 0.00000 0.00000 0.00000 0.00360 D101 -3.12467 -0.00000 0.00000 0.00000 0.00000 -3.12467 D102 0.01280 -0.00000 0.00000 0.00000 0.00000 0.01280 D103 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 D104 3.13660 0.00000 0.00000 -0.00000 -0.00000 3.13660 D105 -0.01440 -0.00000 0.00000 -0.00000 -0.00000 -0.01440 D106 3.12376 0.00000 0.00000 -0.00000 -0.00000 3.12376 D107 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13786 D108 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D109 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D110 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D111 0.00492 -0.00000 0.00000 0.00000 0.00000 0.00492 D112 -3.13655 -0.00000 0.00000 0.00000 0.00000 -3.13655 D113 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 D114 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D115 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00027 D116 3.14044 -0.00000 0.00000 -0.00000 -0.00000 3.14044 D117 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D118 -3.14104 -0.00000 0.00000 -0.00000 -0.00000 -3.14104 D119 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D120 0.00144 0.00000 0.00000 0.00000 0.00000 0.00144 D121 3.13850 0.00000 0.00000 0.00000 0.00000 3.13850 D122 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D123 -0.00393 0.00000 0.00000 0.00000 0.00000 -0.00393 D124 3.14105 0.00000 0.00000 -0.00000 -0.00000 3.14105 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.851434D-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) 1.7368 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7194 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3584 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3434 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4044 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9751 -DE/DX = 0.0 ! ! R7 R(5,6) 1.352 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3456 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4464 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3172 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3584 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3169 -DE/DX = 0.0 ! ! R13 R(8,16) 1.2995 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3814 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1569 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0805 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5521 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0902 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0895 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5636 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5254 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5351 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5067 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0922 -DE/DX = 0.0 ! ! R26 R(15,46) 1.091 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0921 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0913 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3636 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0791 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4738 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4347 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3985 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3977 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3836 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0841 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3977 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0837 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3969 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3846 -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) 1.3923 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3925 -DE/DX = 0.0 ! ! R45 R(27,28) 1.384 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0813 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3833 -DE/DX = 0.0 ! ! R48 R(29,30) 1.389 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0831 -DE/DX = 0.0 ! ! R50 R(30,31) 1.382 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0834 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.4591 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.1299 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4142 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.7219 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.834 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.5416 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.4161 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.3986 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.0755 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.6957 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2274 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5522 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9347 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.5119 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.7409 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.0192 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.1557 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.2454 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.7897 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7447 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.9243 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.2607 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9597 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.6454 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.5877 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4257 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.4775 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.7888 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.8636 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.3554 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.0261 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2476 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.0754 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.4915 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7509 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.706 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5209 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2322 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.6136 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4535 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.9136 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.4909 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.9719 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.5227 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0334 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.5111 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.45 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1042 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.9587 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.9368 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7841 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.14 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0669 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7909 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3805 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8265 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9617 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1215 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.9166 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.849 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8246 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3263 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.7194 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3008 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9788 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.5834 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3649 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.0434 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8654 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6909 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4432 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.617 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8456 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5374 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1975 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.122 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6805 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.107 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.6967 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.1962 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.123 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.6275 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2492 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9127 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1201 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0346 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.4268 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4101 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3176 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 69.9016 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -51.0951 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -171.1941 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.1336 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.3308 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.2105 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.825 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.1922 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 2.1934 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.6408 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.583 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.5992 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 87.1447 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -35.6315 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -152.6153 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.0187 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5738 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1023 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6878 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1835 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.7808 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.351 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.7865 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.6862 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.8903 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 51.351 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 172.7169 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -65.9273 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 173.4387 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -65.1954 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 56.1604 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -66.7779 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 54.588 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 175.9438 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -59.6963 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.3316 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.358 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.1405 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.8316 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.4789 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 58.2905 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.6817 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.3712 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.9903 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.9151 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.1319 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.7928 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.9836 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.0916 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.1896 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.2626 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.8188 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.6623 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.4107 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.3292 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.1608 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.7662 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.1523 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 136.2973 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.4015 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -100.4417 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.8595 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 18.2204 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.4785 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6975 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8364 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.9081 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2308 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.0804 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.1101 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.8233 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 161.9862 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.1407 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.956 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6707 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2326 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.3185 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.3086 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4951 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.8778 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.372 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8383 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5428 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9234 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.942 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1093 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4728 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3599 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.8854 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0295 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2822 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8619 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0242 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6488 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.831 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2064 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.0305 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.7334 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0502 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7137 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.8253 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.9782 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.786 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0175 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9559 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0511 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.282 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.711 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) 179.9913 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0589 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0157 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.934 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0178 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9685 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9668 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0826 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8231 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0168 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.225 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9687 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972941 7.928220 6.664840 2 9 0 -2.016159 10.804510 2.820272 3 9 0 2.344730 9.414230 -0.075984 4 8 0 1.087827 8.427467 4.442850 5 7 0 1.127866 11.183920 5.098870 6 7 0 2.113237 10.903750 5.981226 7 7 0 2.743700 12.571492 4.596205 8 7 0 -0.486052 7.382798 6.488524 9 7 0 3.760033 4.253303 12.002151 10 6 0 3.054926 11.759032 5.639459 11 6 0 1.526704 12.177250 4.283543 12 6 0 -0.105709 10.428691 5.104394 13 6 0 -0.056822 9.192874 4.166628 14 6 0 -1.345883 8.330522 4.365781 15 6 0 -1.351014 7.105468 3.440796 16 6 0 -1.469449 7.876121 5.796970 17 6 0 -2.189792 7.236977 8.030577 18 6 0 -0.870080 7.019980 7.764926 19 6 0 2.981396 4.724896 11.288178 20 6 0 0.124260 6.439271 8.684713 21 6 0 -0.111583 6.383537 10.062088 22 6 0 0.818879 5.820927 10.917631 23 6 0 2.013439 5.307983 10.404198 24 6 0 2.263996 5.367322 9.031244 25 6 0 1.324888 5.929113 8.183004 26 6 0 0.055934 9.654893 2.717217 27 6 0 1.166444 9.314376 1.949497 28 6 0 1.262912 9.758378 0.642228 29 6 0 0.289379 10.541631 0.048760 30 6 0 -0.823599 10.889369 0.803619 31 6 0 -0.916902 10.443656 2.108419 32 1 0 3.998567 11.804301 6.164316 33 1 0 0.904296 12.576086 3.495514 34 1 0 0.953510 8.014718 5.316068 35 1 0 -2.208344 8.957929 4.130497 36 1 0 -2.739655 7.013084 8.931722 37 1 0 -1.023501 6.799298 10.475488 38 1 0 0.630540 5.783526 11.984230 39 1 0 3.191722 4.971163 8.635007 40 1 0 1.514460 5.971056 7.117714 41 1 0 1.950170 8.707152 2.381129 42 1 0 0.405455 10.868375 -0.977353 43 1 0 -1.620080 11.499980 0.395491 44 1 0 -0.926495 11.086838 4.818663 45 1 0 -0.258427 10.105047 6.133486 46 1 0 -0.459436 6.501159 3.614696 47 1 0 -2.233424 6.489521 3.626987 48 1 0 -1.363281 7.411819 2.393483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.895832 0.000000 3 F 8.713469 5.416505 0.000000 4 O 4.655784 4.232945 4.793054 0.000000 5 N 5.465205 3.901391 5.602827 2.833725 0.000000 6 N 5.932142 5.201287 6.241958 3.090314 1.352036 7 N 7.649785 5.378886 5.653037 4.465241 2.188366 8 N 2.552095 5.244560 7.431878 2.784459 4.357109 9 N 9.344775 12.672394 13.210586 9.039211 10.130006 10 C 7.215379 5.880037 6.218421 4.049774 2.082438 11 C 6.631111 4.071542 5.225794 3.778739 1.345561 12 C 4.111978 3.001378 5.819802 2.422203 1.446413 13 C 4.042791 2.872115 4.880184 1.404410 2.497364 14 C 2.845142 2.993073 5.875740 2.436859 3.846913 15 C 3.701625 3.809249 5.599700 2.949533 5.052507 16 C 1.736779 4.211304 7.169751 2.945723 4.263206 17 C 1.719411 6.317018 9.540369 5.003183 5.931283 18 C 2.541085 6.331332 8.806095 4.104949 5.332733 19 C 8.190889 11.560393 12.310133 8.009566 9.135759 20 C 3.986164 7.617635 9.514761 4.782759 6.031350 21 C 4.702628 8.695764 10.862738 6.098530 7.015230 22 C 6.074934 9.921732 11.666174 6.984925 7.919289 23 C 6.761096 10.196342 11.260783 6.791584 7.966014 24 C 6.291548 9.298329 9.966223 5.639257 7.112466 25 C 4.977207 7.980663 9.022028 4.504078 6.096203 26 C 5.266802 2.371879 3.619181 2.355672 3.026422 27 C 6.425760 3.620458 2.345400 2.647565 3.662681 28 C 7.587079 4.073153 1.343352 4.030720 4.681032 29 C 7.825929 3.614678 2.347564 4.941178 5.159381 30 C 6.909558 2.344417 3.603893 4.791505 4.726961 31 C 5.596042 1.358424 4.058272 3.678795 3.697549 32 H 7.992274 6.954074 6.883964 4.779002 3.124255 33 H 6.832295 3.481881 4.982748 4.259363 2.135149 34 H 4.152551 4.778165 5.741807 0.975147 3.181417 35 H 2.840388 2.272330 6.215559 3.353163 4.125904 36 H 2.455739 7.228290 10.618627 6.066306 6.858888 37 H 4.426717 8.696518 11.380528 6.595556 7.263699 38 H 6.773529 10.779305 12.710988 8.004495 8.764689 39 H 7.115392 9.744798 9.815274 5.826370 7.440572 40 H 4.916539 7.368551 8.018359 3.656619 5.603493 41 H 6.572209 4.508161 2.587091 2.252232 3.767847 42 H 8.857831 4.504470 2.586076 5.983499 6.127147 43 H 7.341147 2.553453 4.504704 5.757970 5.456453 44 H 4.192038 2.293609 6.120139 3.357229 2.075654 45 H 3.519871 3.815266 6.768395 2.735859 2.038678 46 H 4.202093 4.644709 5.474528 2.605864 5.162417 47 H 3.441698 4.395125 6.574604 3.930901 5.958364 48 H 4.593708 3.481199 4.884390 3.352518 5.268176 6 7 8 9 10 6 N 0.000000 7 N 2.257682 0.000000 8 N 4.405764 6.398025 0.000000 9 N 9.120960 11.183614 7.630402 0.000000 10 C 1.317228 1.358431 5.693054 9.864936 0.000000 11 C 2.201806 1.316914 5.648000 11.285105 2.085397 12 C 2.432743 3.601248 3.367186 10.032867 3.470694 13 C 3.305907 4.409368 2.975200 10.018141 4.293877 14 C 4.603985 5.896068 2.478614 10.050285 5.722242 15 C 5.734263 6.926693 3.180208 10.370845 6.775108 16 C 4.694265 6.421758 1.299494 8.886875 5.964208 17 C 6.013412 8.036872 2.302590 7.750879 7.326220 18 C 5.212047 7.342989 1.381418 6.859046 6.510138 19 C 8.191196 10.315429 6.490324 1.156906 9.021779 20 C 5.585378 7.821860 2.466975 5.385415 6.794279 21 C 6.483486 8.736092 3.729491 4.826090 7.647377 22 C 7.202676 9.446454 4.874348 3.504855 8.253489 23 C 7.133390 9.328699 5.087712 2.591600 8.087241 24 C 6.322767 8.473474 4.253273 3.507912 7.278993 25 C 5.496939 7.681104 2.874711 4.829508 6.591707 26 C 4.055353 4.388762 4.436094 11.362548 4.686241 27 C 4.435917 4.483481 5.202356 11.549762 4.812331 28 C 5.526285 5.073487 6.548392 12.868150 5.673292 29 C 6.217052 5.551872 7.214575 13.945323 6.355016 30 C 5.952548 5.471642 6.687910 13.800513 6.259762 31 C 4.938832 4.910883 5.360953 12.572992 5.474841 32 H 2.097376 2.149941 6.306077 9.547501 1.080732 33 H 3.230636 2.143583 6.153164 12.238742 3.144724 34 H 3.183380 4.948451 1.961203 8.168753 4.305858 35 H 5.087974 6.147964 3.317774 10.941570 6.150216 36 H 6.884277 8.930834 3.344343 7.699991 8.181698 37 H 6.847193 9.059581 4.065121 5.629829 8.038638 38 H 8.028147 10.253041 5.831571 3.483623 9.046570 39 H 6.587964 8.618448 4.893811 3.489406 7.420726 40 H 5.097216 7.171806 2.528031 5.643668 6.169192 41 H 4.220465 4.524309 4.955783 10.755297 4.599040 42 H 7.165165 6.279533 8.287542 14.949243 7.182978 43 H 6.744893 6.151155 7.440583 14.702873 7.030078 44 H 3.259608 3.965352 4.086850 10.966459 4.120348 45 H 2.507170 4.178439 2.754724 9.210437 3.736046 46 H 5.621559 6.933425 3.006141 9.654334 6.640454 47 H 6.627316 7.918429 3.469820 10.538764 7.732040 48 H 6.095216 6.952805 4.188047 11.338036 6.996797 11 12 13 14 15 11 C 0.000000 12 C 2.529037 0.000000 13 C 3.380492 1.552108 0.000000 14 C 4.801650 2.546742 1.563647 0.000000 15 C 5.891898 3.919459 2.561060 1.535051 0.000000 16 C 5.455924 2.975745 2.527324 1.506669 2.481832 17 C 7.229032 4.805516 4.827546 3.916472 4.667648 18 C 6.667986 4.391128 4.281426 3.673975 4.351633 19 C 10.330471 8.961177 8.939244 8.924431 9.274605 20 C 7.366244 5.365355 5.294168 4.938757 5.488071 21 C 8.345219 6.398596 6.530836 6.145092 6.774871 22 C 9.214933 7.475298 7.596902 7.342411 7.890599 23 C 9.213369 7.668140 7.634503 7.542100 7.939740 24 C 8.334230 6.830309 6.609504 6.601388 6.880593 25 C 7.367886 5.636546 5.356541 5.241276 5.570709 26 C 3.313431 2.514658 1.525440 2.537088 3.000440 27 C 3.711281 3.579588 2.535116 3.621904 3.666176 28 C 4.379464 4.715227 3.805638 4.765441 4.658596 29 C 4.705275 5.072306 4.346934 5.118570 5.099413 30 C 4.392315 4.384548 3.843940 4.416954 4.642282 31 C 3.702394 3.103889 2.557424 3.121706 3.620385 32 H 3.128339 4.456548 5.220775 6.623067 7.623294 33 H 1.080487 2.867039 3.580540 4.883184 5.917524 34 H 4.326815 2.644620 1.931329 2.507984 3.107123 35 H 4.933359 2.744574 2.164613 1.092171 2.154603 36 H 8.153281 5.766496 5.886867 4.952380 5.664551 37 H 8.588720 6.547022 6.816553 6.306909 7.048965 38 H 10.049050 8.333773 8.556344 8.272496 8.869293 39 H 8.581096 7.288545 6.952862 7.078237 7.222987 40 H 6.822721 5.152564 4.643054 4.617551 4.797662 41 H 3.979960 3.821846 2.729825 3.865832 3.819175 42 H 5.536008 6.119007 5.429690 6.169032 6.063389 43 H 5.047563 5.061101 4.689135 5.087618 5.353319 44 H 2.737432 1.090178 2.183709 2.824583 4.234389 45 H 3.301970 1.089541 2.177438 2.730619 4.176338 46 H 6.050630 4.215428 2.777059 2.167137 1.091028 47 H 6.849810 4.714548 3.512396 2.173207 1.092111 48 H 5.885038 4.246415 2.832495 2.175839 1.091268 16 17 18 19 20 16 C 0.000000 17 C 2.432365 0.000000 18 C 2.228244 1.363561 0.000000 19 C 7.739096 6.607852 5.702156 0.000000 20 C 3.597708 2.533588 1.473751 4.228515 0.000000 21 C 4.718351 3.028919 2.501466 3.717648 1.398531 22 C 5.973394 4.403679 3.772249 2.452564 2.418837 23 C 6.320790 5.198293 4.267479 1.434696 2.793822 24 C 5.540146 4.932867 3.762616 2.453797 2.418188 25 C 4.158403 3.753228 2.486497 3.719713 1.397670 26 C 3.869845 6.254710 5.768851 10.311381 6.779078 27 C 4.880529 7.249789 6.575021 10.562591 7.396993 28 C 6.130257 8.536177 7.923465 11.900646 8.774654 29 C 6.575739 8.987571 8.560700 12.938542 9.562233 30 C 5.867738 8.211905 7.964555 12.743810 9.100190 31 C 4.528019 6.853831 6.612097 11.496475 7.769605 32 H 6.742755 7.914491 7.011091 8.798101 7.081398 33 H 5.746394 7.658085 7.228181 11.255272 8.074450 34 H 2.474107 4.225375 3.211214 7.113463 3.810179 35 H 2.119766 4.262938 4.330782 9.802264 5.703119 36 H 3.490692 1.079139 2.203808 6.596902 2.931260 37 H 4.821509 2.743973 2.723855 4.582882 2.157278 38 H 6.860837 5.069336 4.645773 2.670527 3.401931 39 H 6.182212 5.870259 4.631731 2.672863 3.401049 40 H 3.778538 4.019622 2.684243 4.593211 2.146479 41 H 4.904322 7.156602 6.307585 9.811081 6.943515 42 H 7.639391 10.053117 9.636627 13.957831 10.632570 43 H 6.506230 8.763122 8.656875 13.628132 9.867355 44 H 3.400087 5.170468 5.022249 9.879299 6.135985 45 H 2.558892 3.943976 3.543071 8.124859 4.482535 46 H 2.770012 4.799538 4.202643 8.595159 5.103881 47 H 2.686102 4.466788 4.388921 9.434092 5.580483 48 H 3.436651 5.700045 5.408251 10.257259 6.537446 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.406153 1.397747 0.000000 24 C 2.781853 2.419210 1.396890 0.000000 25 C 2.408507 2.783152 2.406991 1.384574 0.000000 26 C 8.042199 9.084502 9.045282 7.945171 6.735467 27 C 8.719937 9.630806 9.394177 8.181382 7.095190 28 C 10.100126 11.012928 10.754783 9.521509 8.457565 29 C 10.849758 11.861609 11.730241 10.552612 9.408163 30 C 10.321276 11.431539 11.461753 10.378828 9.147429 31 C 8.966268 10.098752 10.187345 9.154933 7.893498 32 H 7.840321 8.276785 8.007464 7.256908 6.763245 33 H 9.082928 10.036299 10.088877 9.190179 8.144428 34 H 5.130291 6.017338 5.859944 4.746433 3.564687 35 H 6.797623 8.066601 8.396719 7.543979 6.170922 36 H 2.929303 4.245967 5.259986 5.268298 4.272714 37 H 1.084137 2.132385 3.384096 3.865751 3.395238 38 H 2.146017 1.083745 2.152917 3.400225 3.866863 39 H 3.865641 3.400419 2.152170 1.083799 2.146402 40 H 3.388731 3.865973 3.389635 2.141938 1.082839 41 H 8.285357 9.081959 8.713667 7.448287 6.462989 42 H 11.926875 12.928198 12.768840 11.570989 10.447670 43 H 11.040682 12.203098 12.317366 11.281480 10.017623 44 H 7.090743 8.244608 8.557837 7.787037 6.556649 45 H 5.413420 6.511706 6.812648 6.099645 4.913841 46 H 6.457840 7.445110 7.323668 6.167792 4.937660 47 H 6.776722 7.932028 8.084706 7.119839 5.808006 48 H 7.837832 8.941692 8.944267 7.835623 6.553108 26 27 28 29 30 26 C 0.000000 27 C 1.392329 0.000000 28 C 2.402724 1.383978 0.000000 29 C 2.821607 2.426561 1.383277 0.000000 30 C 2.441182 2.784585 2.378806 1.389048 0.000000 31 C 1.392549 2.375050 2.714942 2.388914 1.381980 32 H 5.660989 5.655559 6.493309 7.263088 7.268250 33 H 3.139878 3.619067 4.026080 4.049351 3.616205 34 H 3.201537 3.615003 4.998085 5.879701 5.637724 35 H 2.758636 4.033982 4.985815 5.040566 4.088533 36 H 7.308526 8.324964 9.605878 10.026600 9.206678 37 H 8.337288 9.154999 10.520306 11.155509 10.503033 38 H 10.059582 10.651289 12.034963 12.853458 12.377004 39 H 8.172560 8.225648 9.514318 10.638484 10.605593 40 H 5.921345 6.165174 7.505931 8.506532 8.338113 41 H 2.144597 1.081320 2.145035 3.400512 3.865799 42 H 3.904427 3.400069 2.142515 1.083117 2.163995 43 H 3.406432 3.867366 3.377232 2.164415 1.083419 44 H 2.726116 3.969147 4.899073 4.952533 4.021214 45 H 3.460109 4.490121 5.708639 6.124915 5.416832 46 H 3.319204 3.651105 4.734081 5.440776 5.224094 47 H 4.011038 4.727884 5.640796 5.965555 5.414581 48 H 2.674015 3.196304 3.933208 4.245555 3.861642 31 32 33 34 35 31 C 0.000000 32 H 6.516402 0.000000 33 H 3.128587 4.158446 0.000000 34 H 4.437025 4.934859 4.911508 0.000000 35 H 2.822057 7.124886 4.814851 3.506072 0.000000 36 H 7.851670 8.718826 8.589397 5.264570 5.207349 37 H 9.126914 8.298038 9.263246 5.657335 6.806060 38 H 11.029190 9.025782 10.875299 7.038957 8.934048 39 H 9.456497 7.310751 9.459469 5.028736 8.083664 40 H 7.142039 6.411435 7.557715 2.781573 5.630644 41 H 3.363022 5.301016 4.159850 3.175950 4.518452 42 H 3.383933 8.049214 4.813695 6.931873 6.047469 43 H 2.131760 8.058607 4.140123 6.556103 4.556133 44 H 2.785534 5.155751 2.705620 3.635897 2.578559 45 H 4.092604 4.583712 3.796954 2.550772 3.021592 46 H 4.245166 7.382254 6.227256 2.679915 3.059485 47 H 4.435591 8.574535 6.849004 3.916091 2.519363 48 H 3.077751 7.890659 5.746828 3.777897 2.474227 36 37 38 39 40 36 H 0.000000 37 H 2.318211 0.000000 38 H 4.710396 2.458444 0.000000 39 H 6.280025 4.949500 4.293819 0.000000 40 H 4.740670 4.289742 4.949693 2.472887 0.000000 41 H 8.232532 8.831833 10.124651 7.389862 5.487376 42 H 11.088045 12.237928 13.925120 11.616275 9.525950 43 H 9.708395 11.138163 13.116479 11.561510 9.251088 44 H 6.066323 7.098738 9.049576 8.302149 6.116791 45 H 4.852510 5.510563 7.327824 6.672173 4.604532 46 H 5.807946 6.890393 8.470663 6.393384 4.055663 47 H 5.354494 6.961454 8.862518 7.537764 5.147875 48 H 6.693427 8.112301 9.930210 8.103177 5.716253 41 42 43 44 45 41 H 0.000000 42 H 4.282106 0.000000 43 H 4.948670 2.527136 0.000000 44 H 4.458663 5.951102 4.496243 0.000000 45 H 4.572985 7.182439 6.060076 1.771719 0.000000 46 H 3.492033 6.395899 6.057937 4.764046 4.401445 47 H 4.896173 6.880261 5.993619 4.925798 4.822362 48 H 3.557668 5.141862 4.557519 4.424708 4.739388 46 47 48 46 H 0.000000 47 H 1.774069 0.000000 48 H 1.771327 1.768987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2308881 0.0724175 0.0653931 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01100 -24.80141 -24.78379 -19.22353 -14.49498 Alpha occ. eigenvalues -- -14.43618 -14.42684 -14.41338 -14.39369 -10.36023 Alpha occ. eigenvalues -- -10.35487 -10.35486 -10.34995 -10.32487 -10.32453 Alpha occ. eigenvalues -- -10.31502 -10.31370 -10.31350 -10.30860 -10.30253 Alpha occ. eigenvalues -- -10.30142 -10.29919 -10.29499 -10.29419 -10.29284 Alpha occ. eigenvalues -- -10.28862 -10.28837 -10.28520 -10.28426 -10.27939 Alpha occ. eigenvalues -- -10.26346 -8.07354 -6.03841 -6.03450 -6.03158 Alpha occ. eigenvalues -- -1.31721 -1.30429 -1.16410 -1.12209 -1.07846 Alpha occ. eigenvalues -- -0.99573 -0.98603 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34 H -0.000000 0.000054 0.002531 -0.000035 -0.000044 -0.000030 35 H 0.000002 0.000946 0.000140 0.004948 -0.003199 -0.003415 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 0.000068 0.000000 -0.000000 41 H 0.000009 -0.000026 -0.000017 0.000065 0.000003 0.000004 42 H -0.005554 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.564849 0.000003 -0.000000 0.000000 -0.000000 -0.000000 44 H 0.000003 0.567066 -0.022215 -0.000013 -0.000000 -0.000006 45 H -0.000000 -0.022215 0.550966 -0.000010 -0.000003 -0.000004 46 H 0.000000 -0.000013 -0.000010 0.561254 -0.027570 -0.025462 47 H -0.000000 -0.000000 -0.000003 -0.027570 0.586259 -0.027383 48 H -0.000000 -0.000006 -0.000004 -0.025462 -0.027383 0.571125 Mulliken charges: 1 1 S 0.272473 2 F -0.299579 3 F -0.294299 4 O -0.586669 5 N -0.259331 6 N -0.277547 7 N -0.476048 8 N -0.505779 9 N -0.467788 10 C 0.203593 11 C 0.272120 12 C -0.071329 13 C 0.272294 14 C -0.125314 15 C -0.307170 16 C 0.087319 17 C -0.344790 18 C 0.259971 19 C 0.224416 20 C 0.098280 21 C -0.130422 22 C -0.090914 23 C 0.088229 24 C -0.086930 25 C -0.118953 26 C -0.013056 27 C -0.156764 28 C 0.349342 29 C -0.144308 30 C -0.137338 31 C 0.298909 32 H 0.123440 33 H 0.141929 34 H 0.339354 35 H 0.126753 36 H 0.161392 37 H 0.111869 38 H 0.131266 39 H 0.133140 40 H 0.129446 41 H 0.148881 42 H 0.127955 43 H 0.128161 44 H 0.141258 45 H 0.149223 46 H 0.133012 47 H 0.115870 48 H 0.124428 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.272473 2 F -0.299579 3 F -0.294299 4 O -0.247314 5 N -0.259331 6 N -0.277547 7 N -0.476048 8 N -0.505779 9 N -0.467788 10 C 0.327033 11 C 0.414049 12 C 0.219152 13 C 0.272294 14 C 0.001439 15 C 0.066140 16 C 0.087319 17 C -0.183398 18 C 0.259971 19 C 0.224416 20 C 0.098280 21 C -0.018552 22 C 0.040352 23 C 0.088229 24 C 0.046211 25 C 0.010493 26 C -0.013056 27 C -0.007882 28 C 0.349342 29 C -0.016353 30 C -0.009177 31 C 0.298909 Electronic spatial extent (au): = 99900.6435 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.3416 Y= 0.3417 Z= -2.6975 Tot= 9.7293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.3951 YY= -196.7369 ZZ= -223.7086 XY= -76.5379 XZ= -71.6353 YZ= -7.7646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8851 YY= 9.5433 ZZ= -17.4284 XY= -76.5379 XZ= -71.6353 YZ= -7.7646 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -272.2845 YYY= -5060.7770 ZZZ= -3759.3175 XYY= -811.9382 XXY= -1660.9132 XXZ= -1184.9126 XZZ= -825.5350 YZZ= -1549.4452 YYZ= -1205.5271 XYZ= -441.6106 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4047.3042 YYYY= -92424.4035 ZZZZ= -56874.7135 XXXY= -2021.9399 XXXZ= -2599.7974 YYYX= -9758.7245 YYYZ= -26927.1887 ZZZX= -10589.2316 ZZZY= -23629.0984 XXYY= -15958.4574 XXZZ= -10532.9358 YYZZ= -21672.8802 XXYZ= -8339.2283 YYXZ= -4019.3194 ZZXY= -4415.5233 N-N= 3.121520597092D+03 E-N=-1.044347100473D+04 KE= 1.781614344594D+03 Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Jan 14 17:57:28 2024. Job cpu time: 2 days 9 hours 8 minutes 17.7 seconds. Elapsed time: 0 days 14 hours 18 minutes 0.9 seconds. File lengths (MBytes): RWF= 391 Int= 0 D2E= 0 Chk= 29 Scr= 1